diff --git a/CycloBranch.sln b/CycloBranch.sln
index a6fcc20..ddcf3cb 100644
--- a/CycloBranch.sln
+++ b/CycloBranch.sln
@@ -1,5 +1,7 @@
 Microsoft Visual Studio Solution File, Format Version 12.00
-# Visual Studio 2012
+# Visual Studio 15
+VisualStudioVersion = 15.0.28307.757
+MinimumVisualStudioVersion = 10.0.40219.1
 Project("{8BC9CEB8-8B4A-11D0-8D11-00A0C91BC942}") = "CycloBranch", "CycloBranch\CycloBranch.vcxproj", "{B12702AD-ABFB-343A-A199-8E24837244A3}"
 EndProject
 Global
@@ -22,4 +24,7 @@ Global
 	GlobalSection(SolutionProperties) = preSolution
 		HideSolutionNode = FALSE
 	EndGlobalSection
+	GlobalSection(ExtensibilityGlobals) = postSolution
+		SolutionGuid = {A238D77E-2373-47EE-B2CF-D69807854B8B}
+	EndGlobalSection
 EndGlobal
diff --git a/CycloBranch/BrickDatabases/20_amino_acids.txt b/CycloBranch/BrickDatabases/20_amino_acids.txt
index 5c0f6bd..1b553cd 100644
--- a/CycloBranch/BrickDatabases/20_amino_acids.txt
+++ b/CycloBranch/BrickDatabases/20_amino_acids.txt
@@ -1,19 +1,19 @@
-Phenylalanine	Phe	C9H9NO	147.0684140000	CSID: 969
-Alanine	Ala	C3H5NO	71.0371110000	CSID: 582
-Leucine/Isoleucine	Leu/Ile	C6H11NO	113.0840700000	CSID: 834/CSID: 769
-Proline	Pro	C5H7NO	97.0527670000	CSID: 594
-Valine	Val	C5H9NO	99.0684140000	CSID: 1148
-Arginine	Arg	C6H12N4O	156.1011140000	CSID: 227
-Asparagine	Asn	C4H6N2O2	114.0429320000	CSID: 231
-Aspartic acid	Asp	C4H5NO3	115.0269410000	CSID: 411
-Cysteine	Cys	C3H5NOS	103.0091800000	CSID: 574
-Glutamine	Gln	C5H8N2O2	128.0584350000	CSID: 718
-Glutamic acid	Glu	C5H7NO3	129.0424290000	CSID: 591
-Glycine	Gly	C2H3NO	57.0214630000	CSID: 730
-Histidine	His	C6H7N3O	137.0589080000	CSID: 752
-Lysine	Lys	C6H12N2O	128.0949650000	CSID: 843
-Methionine	Met	C5H9NOS	131.0404910000	CSID: 853
-Serine	Ser	C3H5NO2	87.0320300000	CSID: 597
-Threonine	Thr	C4H7NO2	101.0476780000	CSID: 200
-Tryptophan	Trp	C11H10N2O	186.0793090000	CSID: 1116
-Tyrosine	Tyr	C9H9NO2	163.0633330000	CSID: 1121
+Phenylalanine	Phe	C9H9NO	147.0684140000		CSID: 969
+Alanine	Ala	C3H5NO	71.0371140000		CSID: 582
+Leucine/Isoleucine	Leu/Ile	C6H11NO	113.0840640000		CSID: 834/CSID: 769
+Proline	Pro	C5H7NO	97.0527640000		CSID: 594
+Valine	Val	C5H9NO	99.0684140000		CSID: 1148
+Arginine	Arg	C6H12N4O	156.1011110000		CSID: 227
+Asparagine	Asn	C4H6N2O2	114.0429270000		CSID: 231
+Aspartic acid	Asp	C4H5NO3	115.0269430000		CSID: 411
+Cysteine	Cys	C3H5NOS	103.0091840000		CSID: 574
+Glutamine	Gln	C5H8N2O2	128.0585780000		CSID: 718
+Glutamic acid	Glu	C5H7NO3	129.0425930000		CSID: 591
+Glycine	Gly	C2H3NO	57.0214640000		CSID: 730
+Histidine	His	C6H7N3O	137.0589120000		CSID: 752
+Lysine	Lys	C6H12N2O	128.0949630000		CSID: 843
+Methionine	Met	C5H9NOS	131.0404850000		CSID: 853
+Serine	Ser	C3H5NO2	87.0320280000		CSID: 597
+Threonine	Thr	C4H7NO2	101.0476780000		CSID: 200
+Tryptophan	Trp	C11H10N2O	186.0793130000		CSID: 1116
+Tyrosine	Tyr	C9H9NO2	163.0633290000		CSID: 1121
diff --git a/CycloBranch/BrickDatabases/20_amino_acids_nl.txt b/CycloBranch/BrickDatabases/20_amino_acids_nl.txt
new file mode 100644
index 0000000..0593d2f
--- /dev/null
+++ b/CycloBranch/BrickDatabases/20_amino_acids_nl.txt
@@ -0,0 +1,19 @@
+Phenylalanine	Phe	C9H9NO	147.0684140000		CSID: 969
+Alanine	Ala	C3H5NO	71.0371140000		CSID: 582
+Leucine/Isoleucine	Leu/Ile	C6H11NO	113.0840640000		CSID: 834/CSID: 769
+Proline	Pro	C5H7NO	97.0527640000		CSID: 594
+Valine	Val	C5H9NO	99.0684140000		CSID: 1148
+Arginine	Arg	C6H12N4O	156.1011110000	CH2N2	CSID: 227
+Asparagine	Asn	C4H6N2O2	114.0429270000	NH3;CONH	CSID: 231
+Aspartic acid	Asp	C4H5NO3	115.0269430000	H2O;CO2	CSID: 411
+Cysteine	Cys	C3H5NOS	103.0091840000	H2S	CSID: 574
+Glutamine	Gln	C5H8N2O2	128.0585780000	NH3;CONH	CSID: 718
+Glutamic acid	Glu	C5H7NO3	129.0425930000	H2O;CO2	CSID: 591
+Glycine	Gly	C2H3NO	57.0214640000		CSID: 730
+Histidine	His	C6H7N3O	137.0589120000		CSID: 752
+Lysine	Lys	C6H12N2O	128.0949630000		CSID: 843
+Methionine	Met	C5H9NOS	131.0404850000		CSID: 853
+Serine	Ser	C3H5NO2	87.0320280000	H2O;CH2O	CSID: 597
+Threonine	Thr	C4H7NO2	101.0476780000	H2O;CH2CH2O	CSID: 200
+Tryptophan	Trp	C11H10N2O	186.0793130000		CSID: 1116
+Tyrosine	Tyr	C9H9NO2	163.0633290000	H2O	CSID: 1121
diff --git a/CycloBranch/BrickDatabases/db287_v1.txt b/CycloBranch/BrickDatabases/db287_v1.txt
index 336fbcf..173f16d 100644
--- a/CycloBranch/BrickDatabases/db287_v1.txt
+++ b/CycloBranch/BrickDatabases/db287_v1.txt
@@ -1,287 +1,287 @@
-Ethanolamine	Eta	C2H5N	43.0422000000	CSID: 13835336
-Glycine	Gly	C2H3NO	57.0214630000	CSID: 730
-pyrrolidone	Pyr	C4H5N	67.0422000000	CSID: 11530
-dehydroalanine	dh-Ala	C3H3NO	69.0214630000	CSID: 110510
-pyruvic acid	Pya	C3H2O2	70.0054800000	CSID: 1031
-butanoic acid	C4:0	C4H6O	70.0418640000	CSID: 259
-DL-Alanine/beta-Alanine/Sarcosine	Ala/bAla/Sar	C3H5NO	71.0371110000	CSID: 582/CSID: 234/CSID: 1057
-Lactic acid	Lac	C3H4O2	72.0211280000	CSID: 592
-Serinol	Serol	C3H7NO	73.0527670000	CSID: 61591
-2.3-dehydro-2-aminobutyric acid/homoserine lactone/N-Methyl-dehydroalanine/hydroxy pyrrolidone	dhAbu/HSL/NMe-Dha/OH-Pyr	C4H5NO	83.0371110000	CSID: 4952645/CSID: 66194/CSID: 118845/CSID: 134682
-2-hydroxy-3-butenoic acid	C4:1(3)-OH(2)	C4H4O2	84.0211280000	CSID: 141066
-2-methyl-butanoic acid	C4:0-Me(2)	C5H8O	84.0575120000	CSID: 8012
-alpha-formylGlycine	aFo-Gly	C3H3NO2	85.0164350000	CSID: 28
-N-Methyl-L-alanine/ABU/2-Methylalanine/methyl alaninate	NMe-Ala/Abu/Aib/D-3OMe-Ala	C4H7NO	85.0527670000	CSID: 4450824/CSID: 6405/CSID: 5891/CSID: 99878
-isovalinol/valinol	Ivalol/Valol	C5H11N	85.0894330000	CSID: 8329525/CSID: 71352
-3-hydroxybutanoic acid	C4:0-OH(3)	C4H6O2	86.0367750000	CSID: 428
-2.3-Diaminopropionic acid	Dpr	C3H6N2O	86.0480130000	CSID: 357
-DL-Serine/isoserine	Ser/Iser	C3H5NO2	87.0320300000	CSID: 597/CSID: 10793
-Sorbic acid	C6:2(t2.t4)	C6H6O	94.0418640000	CSID: 558605
-methyl-succinimide	Me-Suc	C5H5NO	95.0371110000	CSID: 122158
-proline carboxamid	ProC	C5H8N2	96.0687500000	CSID: 479142
-DL-Proline/2-methylamino-2-dehydrobutyric acid/norcoronamic acid	Pro/2Dh-Mabu/norCMA	C5H7NO	97.0527670000	CSID: 594/CSID: 16743754/CSID: 28708240
-3-methylvaleric acid/hexanoic acid	Me-Vaa/C6:0	C6H10O	98.0731680000	CSID: 7469/CSID: 8552
-N-formyl-Alanine	NFo-Ala	C4H5NO2	99.0320300000	CSID: 72251
-DL-Valine/Isovaline/Norvaline/2-methyl-3-aminobutanoic acid/N-dimethyl-Alanine/3-amino-pentanoic acid	Val/Ival/Nva/Mab/NdMe-Ala/C5:0-NH2(3)	C5H9NO	99.0684140000	CSID: 1148/CSID: 85483/CSID: 801/CSID: 471786/CSID: 9962964/CSID: 11271826
-Leucinol/Isoleucinol	Leuol/Ileol	C6H13N	99.1047990000	CSID: 71362/CSID: 82355
-2-hydroxy-3-epoxy-butanoic acid	C4:0-OH(2)-Ep(3)	C4H4O3	100.0160460000	CSID: 15475591
-2-hydroxyisovaleric acid	Hiv	C5H8O2	100.0524310000	CSID: 90190
-2.4-diaminobutyric acid/2.3-diaminobutyric acid	Dab/Dbu	C4H8N2O	100.0636610000	CSID: 457/CSID: 4475641
-dehydro-cysteine	dhCys	C3H3NOS	100.9935320000	CSID: 24784832
-Threonine/Homoserine/N-Methyl-Serine/4-amino-3-hydroxybutyric acid	Thr/Hse/NMe-Ser/OH-4Abu	C4H7NO2	101.0476780000	CSID: 200/CSID: 758/CSID: 481791/CSID: 2064
-2.3-dihydroxy-butanoic acid	C4:0-OH(2.3)	C4H6O3	102.0316940000	CSID: 219301
-DL-Cysteine	Cys	C3H5NOS	103.0091800000	CSID: 574
-benzoic acid	Bz	C7H4O	104.0262160000	CSID: 238
-4-oxo-proline/pyroglutamic acid	4oxo-Pro/pGlu	C5H5NO2	111.0320220000	CSID: 366185/CSID: 485
-3-Methylproline/Pipecolic acid/coronamic acid	Me-Pro/Pip/CMA	C6H9NO	111.0684140000	CSID: 10610754/CSID: 826/CSID: 117751
-keto-Leucine/2-epoxy-hexanoic acid	K-Leu/C6:0-Ep(2)	C6H8O2	112.0524230000	CSID: 69/CSID: 14066572
-Hydroxy-cycloOrnithine	OH-cOrn	C5H8N2O	112.0636690000	CSID: 13539649
-heptanoic acid	C7:0	C7H12O	112.0888150000	CSID: 7803
-aziridine dicarboxylic acid	Azd	C4H3NO3	113.0112860000	CSID: 11582505
-3-Hydroxyproline/2-formamidobutanoic acid	3OH-Pro/NFo-D-Abu	C5H7NO2	113.0476780000	CSID: 486216/CSID: 486348
-Leucine/Isoleucine/N-Methyl-L-valine/3-Methylvaline/2-methyl-3-aminopentanoic acid/D-N-methyl-norvaline	Leu/Ile/NMe-Val/t-Leu/Map/D-NMe-Nva	C6H11NO	113.0840700000	CSID: 834/CSID: 769/CSID: 4225/CSID: 270637/CSID: 11643060/CSID: 10652938
-hydroxyacetyl propionyl/pentanedioic acid	Hap/Pda	C5H6O3	114.0316870000	C(C(C(CO)=O)C)(=O)O in CSID: 10477731/CSID: 723
-DL-Asparagine/N1-formyl-2.3-Diaminopropionic acid	Asn/NFo-Dpr	C4H6N2O2	114.0429320000	CSID: 231/C(C(CN)NC=O)(=O)O in CSID: 8873525
-D-Leucic acid (2-hydroxy-4-methylpentanoic acid)/(R)-Leucic acid/3-hydroxyhexanoic acid	C5:0-Me(4)-OH(2)/4Me-D-Hva/C6:0-OH(3)	C6H10O2	114.0680790000	CSID: 83753/CSID: 388986/CSID: 133518
-DL-Ornithine	Orn	C5H10N2O	114.0793090000	CSID: 380
-DL-Aspartic acid/N-formyl-isoserine	Asp/NFo-Iser	C4H5NO3	115.0269410000	CSID: 411/C(C(C(=O)O)O)NC=O in CSID: 8503913
-3-Hydroxyvaline/N-Methylthreonine/O-Methylthreonine	OH-Val/NNe-Thr/OMe-Thr	C5H9NO2	115.0633330000	CSID: 244525/CSID: 5373925/CSID: 193545
-2.3-dihydroxy-3-methylbutanoic acid/2.4-dihydroxy-3-methylbutanoic acid	iC5:0-OH(2.3)/iC5:0-OH(2.4)	C5H8O3	116.0474340000	CSID: 657/C(C(C(CO)C)O)(=O)O in: NOR00082
-2-Methylcysteine/Methylcysteine	aMe-Cys/NMe-Cys	C4H7NOS	117.0248350000	CSID: 8233116/CSID: 2074082
-4-Hydroxythreonine	4OH-Thr	C4H7NO3	117.0425970000	CSID: 3137512
-2.3.4-trihydroxy-butanoic acid	C4:0-OH(2.3.4)	C4H6O4	118.0266050000	CSID: 388628
-phenylacetic acid	Pha	C8H6O	118.0418640000	CSID: 10181341
-4-Hydroxybenzoic acid	pOH-Bz	C7H4O2	120.0211280000	CSID: 132
-trans2.trans4.trans6-trioctaneic acid	C8:3(t2.t4.t6)	C8H8O	120.0575200000	CSID: 4520024
-hydroxypicolinic acid	Hpa	C6H3NO2	121.0163820000	CSID: 12827
-oct-7-ynoic acid/2.trans4-octenoic acid	C8:0:1(7)/C8:2(2.t4)	C8H10O	122.0731600000	CSID: 4472125/CSID: 4944992
-4-oxo-5-methylproline/4-oxo-homoproline/N-Formyl-Proline	4oxo-5Me-Pro/4oxo-Hpr/NFo-Pro	C6H7NO2	125.0476780000	CSID: 2564339/CSID: 10739339/CSID: 87055
-octanoic acid/6-methylheptanoic acid	C8:0/iC8:0	C8H14O	126.1044710000	CSID: 370/CSID: 81904
-beta-ureido-dehydroAlanine	bU-dAla	C4H5N3O2	127.0381761000	PDB: UAL
-N-formyl-Valine/N-Acetyl-2-aminoisobutyric acid/3-Hydroxy-5-methylproline	Nfo-Val/Ac-Aib/3OH-5Me-Pro	C6H9NO2	127.0633330000	CSID: 90479/CSID: 203779/CSID: 3823469
-N-methylleucine/N-Methyl-Isoleucine/beta-methylisoleucine/homoisoleucine/alpha-ethylnorvaline/Dolavaline/2-methyl-3-aminohexadecanoic acid	Me-Leu/NMe-Ile/bMe-Ile/Hil/Et-Nva/Dov/C6:0-Me(2)-NH2(3)	C7H13NO	127.0997100000	CSID: 493595/CSID: 487199/CSID: 19951406/CSID: 454232/CSID: 452678/CSID: 10731564/CSID: 21378848
-DL-Glutamine/N-methylasparagine/beta-methyl-asparagine/D-N2-methyl-asparagine/N1-acetyl-2.3-Diaminopropionic acid	Gln/NMe-Asn/bMe-Asn/D-N2Me-Asn/NAc-Dpr	C5H8N2O2	128.0584350000	CSID: 718/CSID: 311563/CSID: 2284493/CSID: 288387/C(C(CN)NC(C)=O)(=O)O in CSID: 8570696
-3-methoxy-hexanoic acid/3-hydroxy-heptanoic acid	C6:0-OMe(3)/C7:0-OH(3)	C7H12O2	128.0837340000	CSID: 277923/CSID: 2340494
-DL-Lysine/N-Hydroxy-histamine	Lys/N-OH-Hta	C6H12N2O	128.0949650000	CSID: 843/C1(CCCN1)CCNO in CSID: 4589228
-DL-Glutamic acid/D-beta-methyl-aspartic acid/beta-methoxy-aspartic acid/O-acetyl-Serine	Glu/D-bMe-Asp/bOMe-Asp/Ac-Ser	C5H7NO3	129.0424290000	CSID: 591/CSID: 829/CSID: 92764/CSID: 184
-L-acosamine/3-hydroxyleucine/beta-hydroxy-N-Methyl-Valine/gamma-hydroxy-N-Methyl-Valine/L-ristosamine	Aco/OH-LeuOH/bOH-NMe-Val/gOH-NMe-Val/Ria	C6H11NO2	129.0789740000	CSID: 370989/CSID: 244507/CSID: 9205156/CID: 12439044/CSID: 370989
-2-hydroxy-3-methyl-butanedioic acid	iC5:0-OH(2)-CA(4)	C5H6O4	130.0266050000	CSID: 485839
-Hydroxyasparagine	OH-Asn	C4H6N2O3	130.0378360000	CSID: 3670287
-alpha-guanidino Serine	gSer	C3H6N4O2	130.0490751000	C(C(=O)O)(N)(O)NC(=N)N in: NOR00426
-2.3-dihydroxy-3-methylpentanoic acid	aC6:0-OH(2.3)	C6H10O3	130.0634400000	CSID: 7
-N5-hydroxy ornithine/hydroxy-beta lysine	OH-Orn/OH-bLys	C5H10N2O2	130.0742280000	CSID: 148381/C(NCC(=O)O)(CCN)O in: NOR00634
-Hydroxyaspartic acid	OH-Asp	C4H5NO4	131.0218600000	CSID: 5232
-Methionine/N.S-dimethylcysteine	Met/diMe-Cys	C5H9NOS	131.0404910000	CSID: 853/CSID: 4450935
-arabinose/lyxose	Ara/Lyx	C5H8O4	132.0422610000	CSID: 224/CSID: 831
-L-Olivose	Oli	C6H12O3	132.0786380000	CSID: 164228
-phenylglycine	Ph-Gly	C8H7NO	133.0527590000	CSID: 3732
-phenylalaninol	Pheol	C9H11N	133.0891510000	CSID: 69116
-4-Chloro-Threonine	4Cl-Thr	C4H6ClNO2	135.0087070000	CSID: 111708
-2.3-dihydroxy-4-chloro-butanoic acid	C4:0-OH(2.3)-Cl(4)	C4H5ClO3	135.9924350000	CSID: 25900403
-2.3-dihydroxybenzoic acid	diOH-Bz	C7H4O3	136.0160460000	CSID: 18
-2-methyl-7-octynoic acid/2.trans4-7-methyl-octenoic acid	C8:0:1(7)-Me(2)/iC9:2(2.t4)	C9H12O	136.0888150000	CSID: 24770189/CSID: 10761068
-DL-Histidine	His	C6H7N3O	137.0589080000	CSID: 752
-dehydropyrrolidone	dPyr	C6H6N2O2	138.0429271000	C1(CC(C(=CC(=O)O)N1)N)=O in CSID: 10199318
-2.3-dimethylpyroglutamic acid	2Me-3Me-pGlu	C7H9NO2	139.0633330000	CSID: 13080150
-5.5-dimethyl-2-oxo-hexanoic acid	C6:0-Me(5.5)-oxo(2)	C8H12O2	140.0837293000	CID: 21197379
-argininal	Argal	C6H12N4	140.1061950000	CSID: 10655329
-Nonanoic acid/d-6-Methyloctanoic acid/7-Methyloctanoic acid	C9:0/aC9:0/iC9:0	C9H16O	140.1201110000	CSID: 7866/CSID: 10015/CSID: 31022
-N-methylchloropyrrole	MCP	C6H4ClNO	140.9981480000	CSID: 7404981
-N-Acetylisovaline/N-Acetylvaline/N-Formylisoleucine/N-Formylleucin/4-Amino-2.2-dimethyl-3-oxopentanoic acid/4-oxovancosamine	Ac-Ival/Ac-Val/Fo-Ile/Fo-Leu/Ibu/4oxo-Van	C7H11NO2	141.0789740000	CSID: 272193/CSID: 198159/CSID: 383482/CSID: 90475/CSID: 29322188/C1(C(C(CC(O1)O)(C)N)=O)C in CSID: 10249894
-N-dimethyl-leucine/2-Amino-4-methylpentyl acetate	Dme-Leu/Ac-Leuol	C8H15NO	141.1153660000	CSID: 500040/CSID: 14603948
-N-methylglutamine	NMe-Gln	C6H10N2	142.0742280000	CSID: 10652941
-D-beta-methylglutamine	D-bMe-Gln	C6H10N2O2	142.0742280000	CSID: 24604116
-3-hydroxy-octanoic acid/2.2-dimethyl-3-hydroxyhexanoic acid/3-hydroxy-2-methyl-heptanoic acid	C8:0-OH(3)/C6:0-Me(2.2)-OH(3)/C7:0-Me(2)-OH(3)	C8H14O2	142.0993750000	CSID: 24791/CSID: 21418738/CSID: 27143447
-3-Methyl-Glutamic acid/2-Aminoadipic acid	Me-Glu/Aad	C6H9NO3	143.0582370000	CSID: 207514/CSID: 456
-L-actinosamine/L-eremosamine/norstatine/Vancosamine/N-methyl-hydroxyisoleucine	Act/Ere/Nst/Van/Me-OH-Ile	C7H13NO2	143.0946290000	CID: 20377364/CSID: 9542085/CSID: 151726/CSID: 164304/CSID: 24770217
-beta-hydroxyglutamine/D-beta-hydroxy-N2-methyl-asparagine	OH-Gln/Me-OH-Asn	C5H8N2O3	144.0534910000	CID: 22592766/CSID: 24604117
-methoxyaspartic acid	OMe-Asp	C5H7NO4	145.0375000000	C(C(C(C(=O)O)N)=[O]C)(=O)O in: NOR00717
-3.5-hydroxy-4-amino-hexadecanoic acid	C6:0-OH(3.5)-NH2(4)	C6H11NO3	145.0738920000	C(CC(C(C(C)O)N)O)(O)=O in: NOR00444
-L-rhamnose	Rha	C6H10O4	146.0579010000	CSID: 190747
-Methionine-S-oxide	O-Met	C5H9NO2S	147.0353940000	CSID: 824
-Chloro-Isoleucine	Cl-Ile	C6H10ClNO	147.0450840000	C(C(O)=O)(N)C(C(C)Cl)C in CSID: 10269389
-DL-Phenylalanine/N-methyl-phenylglycine	Phe/NMe-Ph-Gly	C9H9NO	147.0684140000	CSID: 969/CSID: 198596
-2-hydroxyphenyl-2-oxo-ethanoic acid	Hpoe	C8H4O3	148.0160460000	CSID: 348
-Phenyl-lactate	Ph-Lac	C9H8O2	148.0524230000	CSID: 3715
-HydroxyPhenylGlycine	Hpg	C8H7NO2	149.0476780000	CSID: 83189
-2.trans4-8-methyl-noneoic acid	iC10:2(2.t4)	C10H14O	150.1044710000	C(C=CC=CCCC(C)C)(O)=O in CSID: 16736750
-cysteic acid	CysA	C3H5NO4S	150.9939210000	CSID: 23942
-D-4-fluoroPhenylGlycin	D-F-ph-Gly	C8H6FNO	151.0433440000	CSID: 88776
-3-amino-2-methyloct-7-ynoic acid	C8:0:1(7)-Me(2)-NH2(3)	C9H13NO	151.0997100000	C(CCCC#C)(C(C(=O)O)C)N in CSID: 8230475
-2-methyl-3-hydroxy-7-octynoic acid	C8:0:1(7)-Me(2)-OH(3)	C9H12O2	152.0837340000	CSID: 9964309
-2-methyl-8-noneic acid	C9:1(8)-Me(2)	C10H16O	152.1201110000	CID: 17824924
-Hydroxyhistidine	OH-His	C6H7N3O2	153.0538270000	CSID: 379547
-N-methyl homo vinylogous Valine	NMe-hv-Val	C9H15NO	153.1153660000	C(C(NC)C(C)C)=C(C(O)=O)C in CSID: 10213622
-Alanine-thiazole	Ala-Thz	C6H7N2OS	154.0200900000	CSID: 23916434
-capreomycidine/enduracididine	Cap/End	C6H10N4O	154.0854590000	CSID: 3818574/CSID: 24775830
-decanoic acid	C10:0	C10H18O	154.1357670000	CSID: 2863
-N-Acetylisoleucine/N-acetyl-Leucine/O-desmethyldolaproine	N-Ac-Ile/N-Ac-Leu/Ddap	C8H13NO2	155.0946290000	CSID: 270615/CSID: 1918/C(C1CCCN1)(C(C(=O)O)C)O in CSID: 9938808
-2-Aminononanoic acid	Me-AOA	C9H17NO	155.1310210000	CSID: 198341
-2-carboxyquinoxaline	COOH-Qui	C9H4N2O	156.0323580000	CSID: 87301
-N-formyl-Glutamine	NFo-Gln	C6H8N2O3	156.0534910000	CSID: 2106926
-hydroxyisovalerylpropionyl	Hip	C8H12O3	156.0786380000	CID: 18942657
-3.4-dimethylglutamine	3Me-4Me-Gln	C7H12N2O2	156.0898840000	CSID: 21376706
-DL-Arginine/L-(+)-Arginine	Arg/L-Arg	C6H12N4O	156.1011140000	CSID: 227/CSID: 6082
-3-hydroxy-4-methyloctanoic acid/3-hydroxy-nonanoic acid	C8:0-Me(4)-OH(3)/C9:0-OH(3)	C9H16O2	156.1150300000	CSID: 17247549/CSID: 33630
-N-trimethyl-leucine	NtMe-Leu	C9H18NO	156.1382840000	C(C(=O)O)(CC(C)C)[N](C)(C)C in: NOR00695
-Citrulline	Cit	C6H11N3O2	157.0851230000	CSID: 810
-isostatine/statine	Ist/Sta	C8H15NO2	157.1102850000	CSID: 19578058/CSID: 2632509
-N6-formyl-HydroxyOrnithine	Fo-OH-Orn	C6H10N2O3	158.0691470000	C(C(=O)O)(CCCN(C=O)O)N in CSID: 3294
-alpha-amino-hydroxyadipic acid	Ahad	C6H9NO4	159.0531560000	CID: 22326384
-N-methyl-2.3-dehydrophenylalanine	NMe-dPhe	C10H9NO	159.0684140000	C(C(O)=O)(=CC1=CC=CC=C1)NC in CSID: 4444584
-O-methyl-L-rhamnose	2OMe-Rha	C7H12O4	160.0735570000	CSID: 4352115
-N-Methyl-Phenylalanine/Homophenylalanine	Me-Phe/Hph	C10H11NO	161.0840700000	CSID: 3846742/CSID: 92605
-Hexose	Hexose	C6H10O5	162.0528200000	CSID: 23139
-N-hydroxy-dehydro-HydroxyPhenylGlycine	OH-dHpg	C8H5NO3	163.0269410000	CID: 20339127
-Methionine sulfone	O2-Met	C5H9NO3S	163.0303130000	CSID: 63154
-phosphinothricin	PT	C5H10NO3P	163.0398350000	CSID: 4630
-Tyrosine/Phenylserine/N-methyl-HydroxyPhenylGlycine	Tyr/Ph-Ser/NMe-Hpg	C9H9NO2	163.0633330000	CSID: 1121/CSID: 84951/CID: 15118056
-4-hydroxy-D-phenyl-lactate	4OH-D-Ph-Lac	C9H8O3	164.0473420000	CID: 9378
-propenoyl-alanyloxazole acid	PALOA	C8H8N2O2	164.0585730000	C(C=CC1=COC(=N1)C(N)C)(=O)O in CSID: 10477875
-3.4-dichloro-proline	Cl2-Pro	C5H5Cl2NO	164.9748170000	CID: 21295133
-3.5-dihydroxyphenylglycine	Dhpg	C8H7NO3	165.0425970000	CSID: 97113
-cyclo alpha-ketoarginine	ck-Arg	C7H10N4O	166.0854590000	C12(C(CCCN1C(=NC2=O)-N)N)O in CSID: 9977717
-2.2-dimethyl-3-hydroxy-7-octynoic acid	C8:0:1(7)-Me(2.2)-OH(3)	C10H14O2	166.0993750000	CSID: 29330001
-2-carboxy-6-hydroxyoctahydroindole	Choi	C9H13NO2	167.0946290000	C1C(NC2C1CCC(C2)O)C(=O)O in CSID: 10480056
-3-Desoxy-Methyl-4-butenyl-4-methyl threonine	3d-NMe-Bmt	C10H17NO	167.1310210000	CC=CCC(C)CC(NC)C(=O)O in CSID: 4953086
-1-methoxy-beta-alanine-thiazole	OMe-bAla-Thz	C7H8N2OS	168.0357300000	C(N)(CC(=O)OC)C1=NC=CS1 in CSID: 26365309
-2.2-dimethyl-3-hydroxy-7-octenoic acid	C8:1(7)-Me(2.2)-OH(3)	C10H16O2	168.1150300000	C(C(C(CCCC=C)O)(C)C)(O)=O in CSID: 8732670
-9-methyldecanoic acid	C11:0	C11H20O	168.1514220000	CSID: 4471714
-4-butenyl-4-methyl threonine/Dolaproine	Bmt/Dap	C9H15NO2	169.1102850000	CC=CCC(C)C(C(C(=O)O)N)O in CSID: 4444325/C1C(CCN1)C(C(C(O)=O)C)OC in CSID: 7986684
-5-hydroxy-capreomycidine	5OH-Cap	C6H10N4O2	170.0803770000	C1C(NC(NC1C(C(=O)O)N)=N)O in CSID: 2301596
-hydroxysecbutyl acetyl propionyl	Hysp	C9H14O3	170.0942930000	C(C(C(C(O)C(CC)C)=O)C)(=O)O in CSID: 10477730
-homoarginine	Har	C7H14N4O	170.1167540000	CSID: 8732
-3-hydroxy-decanoic acid/3-hydroxy-2-methyl-nonanoic acid/2.2-dimethyl-3-hydroxy-octanoic acid	C10:0-OH(3)/C9:0-Me(2)-OH(3)/C8:0-Me(2.2)-OH(3)	C10H18O2	170.1306860000	CSID: 24790/CSID: 9587708/CSID: 8949283
-N-methoxyacetyl-valine	NOMe-Ac-Val	C8H13NO3	171.0895480000	CSID: 11856685
-N-desmethyldolaisoleuine/alpha-hydroxy-6-methyl-3-aminooctanoic acid	Ddil/aC9:0-OH(2)-NH2(3)	C9H17NO2	171.1259250000	C(C(N)C(C)CC)(CC(O)=O)OC in CSID: 9938808/C(C(C(CCC(CC)C)N)O)(=O)O in CSID: 10475103
-N-acetyl-HydroxyOrnithine	Ac-OH-Orn	C7H12N2O3	172.0847870000	CSID: 3670289
-tryptophanol	Trpol	C11H12N2	172.1000460000	CSID: 10234
-N-methyldichloropyrrole-2-carboxylic acid	MdCP	C6H3Cl2NO	174.9591620000	CSID: 21926880
-beta.beta-dimethyl-Methionine-S-oxide	bbMe2-O-Met	C7H13NO2S	175.0667060000	CSID: 29322228
-alpha-amino-phenyl-valeric acid	Apv	C11H13NO	175.0997100000	CSID: 262061
-Homotyrosine/N-methyltyrosine	Hty/Me-Tyr	C10H11NO2	177.0789740000	CSID: 3365526/CSID: 453342
-propenoyl-2-aminobutanoyloxazole acid	PAOA	C9H10N2O2	178.0742280000	C(C=CC1=COC(=N1)C(N)CC)(=O)O in CSID: 27026296
-2.4-dimethyl-dec-9-ynoic acid/10-methyl-2.trans4-undecanoic acid	C10:0:1(9)-Me(2.4)/iC12:2(2.t4)	C12H18O	178.1357670000	C(C(CC(CCCCC#C)C)C)(=O)O in CSID: 23076292/C(C=CC=CCCCCC(C)C)(O)=O in CSID: 24677772
-beta-hydroxy-tyrosine/3.4-dihydroxyphenylalanine	OH-Tyr/diOH-Phe	C9H9NO3	179.0582370000	CSID: 13930867/CSID: 813
-proline-thiazole	Pro-Thz	C8H8N2OS	180.0357300000	C1=CSC(=N1)C2CCC(N2)C(=O)O in CSID: 8971346
-2-methyl-5-dodecenoic acid	C12:1(5)	C12H20O	180.1514220000	CSID: 4471802
-Anticapsin	Aca	C9H11NO3	181.0738920000	CSID: 2796855
-D-homoarginine	D-Har	C7H10N4O2	182.0803770000	CSID: 53295
-vinylogous arginine	v-Arg	C8H14N4O	182.1167540000	C(C(N)CCCNC(=N)N)=CC(=O)O in CSID: 8946030
-dodecanoic acid	C12:0	C12H22O	182.1670630000	CSID: 3756
-3-chloro-4-hydroxyphenylglycine	Cl-Hpg	C8H6ClNO2	183.0087070000	CSID: 3817439
-MeBmt/2-amino-8-oxo-decanoic acid	MeBmt/C10:0-NH2(2)-oxo(8)	C10H17NO2	183.1259250000	CSID: 9944222/CSID: 16281719
-2.3-Dehydro-Tryptophan	dh-Trp	C11H8N2O	184.0636690000	CSID: 7991355
-ureido-4-oxovancosamine	U4oxo-Van	C8H12N2O3	184.0847870000	C1(C2(C(CC(O1)O)(C)NC(N2)=O)O)C in: NOR00711
-alpha-ketoarginine	k-Arg	C7H12N4O2	184.0960180000	C(C(C(CCCNC(=N)N)N)=O)(=O)O in CSID: 10477079
-3-hydroxy-undecanoic acid/3-hydroxy-2-methyl-decanoic acid	C11:0-OH(3)/C10:0-Me(2)-OH(3)	C11H20O2	184.1464330000	CSID: 2340495/CSID: 13775620
-Dolapyrrolidone	Dpy	C12H11NO	185.0840700000	CSID: 8735462
-Dolaisoleucine/8-hydroxy-2-amino-decanoic acid/9-hydroxy-2-amino-decanoic acid	Dil/C10:0-OH(8)-NH2(2)/C10:0-OH(9)-NH2(2)	C10H19NO2	185.1415800000	C(CC(O)=O)(OC)C(C(C)CC)NC in CSID: 7986684/CSID: 26949211/C(C(N)CCCCCCC(C)O)(=O)O in CSID: 10279723
-DL-Tryptophan	Trp	C11H10N2O	186.0793090000	CSID: 1116
-hydrated alpha-ketoarginine	hk-Arg	C7H14N4O2	186.1116730000	C(C(C(CCCN=C(N)N)N)O)(=O)O in CSID: 8946570
-dehydro vinylogous tyrosine	dv-Tyr	C11H9NO2	187.0633330000	C(C(N)=CC1=CC=C(C=C1)O)=CC(=O)O in CSID: 8185737
-3.4-dihydroxyArginine	diOH-Arg	C6H12N4O3	188.0909360000	C(C(C(C(O)=O)N)O)(CN=C(N)N)O in CSID: 8801410
-vinylogous tyrosine/N-acetylphenylalanine	V-Tyr/Ac-Phe	C11H11NO2	189.0789740000	C(C(N)CC1=CC=C(C=C1)O)=CC(=O)O in CSID: 10477079/CSID: 1923
-kynurenine	Kyn	C10H10N2O2	190.0742280000	CSID: 823
-coronafacic acid	CFA	C12H14O2	190.0993750000	CSID: 13300082
-N-methyl-4-methylamino-phenylalanine	Me-MeA-Phe	C11H14N2O	190.1106200000	CID: 21137790
-alpha-amino-hydroxyphenyl-valeric acid/N-methyl-homotyrosine/ethylene inserted tyrosine/N.O-dimethyl-tyrosine	Ahv/Me-Hty/e-Tyr/NMe-OMe-Tyr	C11H13NO2	191.0946290000	C(C(=O)O)(CCCC1=CC=C(C=C1)O)N in CSID: 142959/C1=CC(=CC=C1CCC(C(=O)O)NC)O in CSID: 10477716/C(C(N)CC1=CC=C(C=C1)O)CC(=O)O in CSID: 9977717/CID: 18925327
-10-methyl-2.trans4-dodecenoic acid	aC13:2(2.t4)	C13H20O	192.1514220000	C(C=CC=CCCCCC(CC)C)(O)=O in CSID: 24665012
-di-chloro-N-methyl-dehydroLeucine	Cl2-NMe-dhLeu	C7H9Cl2NO	193.0061130000	C(C(O)=O)(NC)=CC(C)C(Cl)Cl in CSID: 8701761
-beta-methoxy-tyrosine	bOMe-Tyr	C10H11NO3	193.0738920000	CSID: 16174140
-O-sulfate-2-hydroxy-3-methylpentanoic acid	OSu-Hmp	C6H10O5S	194.0248960000	C(C(C(CC)C)O[S](=O)(=O)O)(=O)O in CSID: 10477875
-methyloxazoline-isoleucine	MeOx-Ile	C11H18N2O	194.1419160000	C(N)(C(C)CC)C1=NC(C(C1)C)C(=O)O in CSID: 10477991
-10-methyl-3-dodecenoic acid	aC13:1(3)	C13H22O	194.1670630000	C(CC=CCCCCCC(CC)C)(O)=O in: NOR00767
-di-chloro-N-methyl-Leucine	Cl2-NMe-Leu	C7H11Cl2NO	195.0217680000	C(C(O)=O)(NC)CC(C)C(Cl)Cl in CSID: 8773801
-3-hydroxy-5-dodecenoic acid/9-oxo-2.4-dimethyldecanoic acid/8-hydroxy-2.4.6-trimethyl-4-nonenoic acid	C12:1(5)-OH(3)/C10:0-Me(2.4)-oxo(9)/C9:1(4)-Me(2.4.6)-OH(8)	C12H20O2	196.1463260000	CSID: 10761118/C(C(CC(CCCCC(C)=O)C)C)(=O)O in CSID: 8946480/C(C(CC(=CC(CC(C)O)C)C)C)(O)=O in CSID: 8007368
-10-methyldodecanoic acid	aC13:0	C13H24O	196.1824280000	CSID: 2282934
-chloro-tyrosine	Cl-Tyr	C9H8ClNO2	197.0243620000	CSID: 106510
-2-amino-9.10-epoxi-8-oxodecanoic acid	C10:0-NH2(2)-Ep(9)-oxo(8)	C10H15NO3	197.1051880000	CSID: 11345228
-4-butenyl-4-methyl-N.4-methyl threonine	Me2-Bmt	C11H19NO2	197.1414280000	CSID: 4450325
-3-hydroxy-dodecanoic acid/3-hydroxy-2-methyl-undecanoic acid	C12:0-OH(3)/C11:0-Me(2)-OH(3)	C12H22O2	198.1619810000	CSID: 85026/CSID: 13775586
-9-hydroxy-2-amino-8-oxo-decanoic acid	C10:0-OH(9)-NH2(2)-oxo(8)	C10H17NO3	199.1204350000	CSID: 25942012
-N-acetyl-N6-formyl-N6-hydroxyOrnithine	NAc-Fo-OH-Orn	C8H12N2O4	200.0797060000	C(C(=O)O)(NC(C)=O)CCCN(O)C=O in CSID: 3294
-N1-methyl-tryptophan	1Me-Trp	C12H12N2O	200.0949650000	CSID: 88584
-5-hydroxytryptophan	OH-Trp	C11H10N2O2	202.0742280000	CSID: 141
-N-methyl-4-dimethylamino-phenylalanine	NMe-Me2A-Phe	C12H16N2O	204.1262610000	CSID: 27594543
-vinylogous hydroxy tyrosine	v-OH-Tyr	C11H11NO3	205.0738920000	C(C(N)CC1=CC(=C(C=C1)O)O)=CC(=O)O in CSID: 9204437
-alpha-amino-methoxyphenyl-valeric acid	Amv	C12H15NO2	205.1104370000	CSID: 9681632
-N-Methyl-Lanthionine	NMe-Lan	C6H10N2O4S	206.0361270000	C(SCC(C(=O)O)N)C(C(O)=O)NO in: NOR00149
-3-nitrotyrosine	3NO2-Tyr	C9H8N2O4	208.0484100000	CSID: 205676
-7-tetradecenoic acid	C14:1(7)	C14H24O	208.1827180000	CSID: 10722652
-D-PhosphateAsparagine	D-PO-Asn	C4H7N2O6P	210.0041721000	C(C(C(C(O)=O)N)O[P](O)(=O)O)(=O)N in: NOR00025
-propenoyl-O-methylserinylthiazole acid	PMST	C9H10N2O2S	210.0463050000	C(C=CC1=CSC(=N1)C(N)COC)(=O)O in CSID: 8503913
-5-oxo-8-hydroxy-2.4.6-trimethyl-4-nonaneic acid	C9:1(Me4)-Me(2.4.6)-OH(8)-Oxo(5)	C12H18O3	210.1255890000	C(C(CC(C(C(CC(C)O)C)=O)=C)C)(O)=O in CSID: 8434247
-tetradecanoic acid	C14:0	C14H26O	210.1983580000	CSID: 10539
-Chloro-N-methyl-tyrosine	Cl-NMe-Tyr	C10H10ClNO2	211.0400030000	CSID: 27594554
-3-amino-tridecanoic acid	C13:0-NH2	C13H25NO	211.1934350000	CSID: 26283438
-3-hydroxy-tridecanoic acid	C13:0-OH	C13H24O2	212.1776370000	CSID: 4472174
-beta-hydroxy-chloro-tyrosine	bOH-Cl-Tyr	C9H8ClNO3	213.0192660000	CSID: 25938524
-3-amino-6-hydroxy-2-piperidone	Ahp	C9H14N2O4	214.0954350000	CSID: 25058696
-N-methyl-5-hydroxytryptophan/methoxytryptophan	NMe-OH-Trp/OMe-Trp	C12H12N2O2	216.0898840000	C(C(=O)O)(NC)CC1=C[N]C2=C1C=C(C=C2)O in CSID: 10476796/O(C(=O)[C@@H](N([H])[H])CC1=C[N](C2=CC=CC=C12)OC)[H] in CSID: 5293532
-2.6-diamino-7-hydroxyazelaic acid	Daz	C9H16N2O4	216.1110020000	CSID: 391749
-4-amino-7-guanidino-2.3-dihydroxyheptanoic acid	Agdha	C8H16N4O3	216.1222480000	CSID: 21377788
-3.5-dichloro-4-hydroxyphenylglycine	Cl2-Hpg	C8H5Cl2NO2	216.9694310000	CSID: 9804791
-DHP-methyloxazolinyl group	DMOG	C11H9NO4	219.0531560000	CSID: 12721
-N-methoxyacetyl-D-phenylalanine	NOMe-Ac-D-Phe	C12H13NO3	219.0895480000	CSID: 11859621
-D-6'-chloro-tryptophan	D-Cl-Trp	C11H9ClN2O	220.0403380000	C(C(=O)O)(N)CC1=NC2=C(C1)C=CC(=C2)Cl in CSID: 8094776
-dihydroxyphenylthiazol group	DHPT	C10H7NO3S	221.0146580000	CSID: 23110909
-12-methyl-3-tetradecenoic acid	aC15:1(3)	C15H26O	222.1984350000	C(CC=CCCCCCCCC(CC)C)(O)=O in: NOR00768
-2.3-dihydroxy-2.6.8-trimethyldeca-(4Z.6E)-dienoic acid/2.3-dihydroxy-trans4.trans6-tridecenoic acid	aC11:2(4.6)-Me(2.6)-OH(2.3)/C13:2(t4.t6)-OH(2.3)	C13H20O3	224.1412450000	C(C(C(C=CC(=CC(CC)C)C)O)(O)C)(O)=O in CSID: 4977118/C(C(C(C=CC=CCCCCCC)O)O)(O)=O in CSID: 4976886
-12-methyltetradecanoic acid	aC15:0	C15H28O	224.2140140000	CSID: 20368
-bromophenylalanine	Br-Phe	C9H8BrNO	224.9789220000	CSID: 77275
-3-amino-tetradecanoic acid	C14:0-NH2(3)	C14H27NO	225.2092680000	CSID: 15571256
-3-hydroxy-tetradecanoic acid	C14:0-OH(3)	C14H26O2	226.1932770000	CSID: 15252
-tri-chloro-N-methyl-dehydroLeucine	Cl3-NMe-dhLeu	C7H8Cl3NO	226.9671420000	C(C(O)=O)(NC)=CC(C)C(Cl)(Cl)Cl in CSID: 10477276
-N-acetyltryptophan	Ac-Trp	C13H12N2O2	228.0898840000	CSID: 1925
-beta.beta.N-trimethyltryptophan	bbMe-NMe-Trp	C14H16N2O	228.1262610000	C1=CC=CC2=C1C(=C[N]2)C(C(C(O)=O)NC)(C)C in CSID: 8158974
-3-hydroxy-2.2.4-trimethyl-7-hydroxydecanoic acid	C10:0-Me(2.2.4)-OH(3.7)	C13H24O3	228.1725400000	C(C(C(C(=O)O)(C)C)O)(CCC(CCC)O)C in CSID: 8184030
-tri-chloro-N-methyl-Leucine	Cl3-NMe-Leu	C7H10Cl3NO	228.9827970000	C(C(O)=O)(NC)CC(C)C(Cl)(Cl)Cl in CSID: 10477275
-thiazolylphenylalanine	Phe-Thz	C12H10N2OS	230.0513860000	C(N)(CC1=CC=CC=C1)C2=NC(=CS2)C(O)=O in CSID: 8593238
-D-2-carboxy-tryptophan	D-COOH-Trp	C12H10N2O3	230.0691470000	C(C(O)=O)(N)CC1=C([N]C2=C1C=CC=C2)C(=O)O in CSID: 7987591
-N-methyl-6-chloro-tryptophan	NMe-Cl-Trp	C12H11ClN2O	234.0559940000	C(C(=O)O)(NC)CC1=C[N]C2=C1C=CC(=C2)Cl in CSID: 8805002
-7-hexadecenoic acid/9-hexadecenoic acid	C16:1(7)/C16:1(9)	C16H28O	236.2144410000	CSID: 4895966/CSID: 4445872
-2.3-dihydroxy-trans4.trans6-tetradecenoic acid/2.6.8-trimethyl-5.7-dihydroxy-trans2.trans8-undecenoic acid	C14:2(t4.t6)-OH(2.3)/C11:2(t2.t8)-Me(2.6.8)-OH(5.7)	C14H22O3	238.1568850000	C(C(C(C=CC=CCCCCCCC)O)O)(O)=O in CSID: 8924310/C(C(=CCC(C(C(C(=CCC)C)O)C)O)C)(O)=O in CSID: 10481263
-hexadecanoic acid	C16:0	C16H30O	238.2296690000	CSID: 960
-beta-methyl-bromophenylalanine	bMe-Br-Phe	C10H10BrNO	238.9945620000	C(C(=O)O)(C(C1=CC=C(C=C1)Br)C)N in CSID: 10475327
-3-amino-pentadecanoic acid	C15:0-NH2(3)	C15H29NO	239.2244350000	CSID: 26283439
-3-hydroxy-13-methyltetradecanoic acid/3-hydroxy-pentadecanoic acid	C14:0-Me(13)-OH(3)/C15:0-OH(3)	C15H28O2	240.2089170000	CSID: 9218624/CSID: 158374
-bromotyrosine/beta-hydroxy-bromophenylalanine	Br-Tyr/OH-Br-Phe	C9H8BrNO2	240.9738410000	CSID: 131083/CSID: 19757850
-beta.beta.N1.N-tetramethyltryptophan	bbNMe-NMe-Trp	C15H18N2O	242.1419010000	C1=CC=CC2=C1C(=C[N]2C)C(C(C(O)=O)NC)(C)C in CSID: 8570259
-3.4-dihydroxy-tetradecanoic acid/ 3-hydroxy-2.2.4-trimethyl-7-methoxydecanoic acid	C14:0-OH(3.4)/C10:0-Me(2.2.4)-OH(3)-OMe(7)	C14H26O3	242.1881960000	CID: 22667431/CSID: 28587148
-3-amino-4-hydroxy-6-methyl-8-phenyl-5.7-octadienoic acid	C8:2(5.7)-Me(6)-OH(4)-NH2(3)-Ph(8)	C15H17NO2	243.1259400000	C(CC(C(C=C(C=CC1=CC=CC=C1)C)O)N)(=O)O in CSID: 10475327
-tri-chloro-2-hydroxy-N-methyl-Leucine	Cl3-2OH-NMe-Leu	C7H10Cl3NO2	244.9777160000	C(C(O)=O)(NC)(CC(C)C(Cl)(Cl)Cl)O in CSID: 10477276
-N-methyl-6-chloro-5-hydroxytryptophan	NMe-Cl-OH-Trp	C12H11ClN2O2	250.0508970000	C(C(=O)O)(NC)CC1=C[N]C2=C1C=C(C(=C2)Cl)O in CSID: 10473575
-2.3-dihydroxy-trans4.trans6-pentadecenoic acid	C15:2(t4.t6)-OH(2.3)	C15H24O3	252.1725400000	C(C(C(C=CC=CCCCCCCCC)O)O)(O)=O in CSID: 4976888
-3-hydroxy-9-hexadecenoic acid	C16:1(9)-OH(3)	C16H28O2	252.2089170000	C(CC(CCCCCC=CCCCCCC)O)(O)=O in: NOR00720
-3-amino-hexadecanoic acid	C16:0-NH2(3)	C16H31NO	253.2405640000	CSID: 24597602
-3-hydroxy-hexadecanoic acid	C16:0-OH(3)	C16H30O2	254.2245730000	CSID: 266538
-D-3-bromo-N-methyl-Tyrosine	D-Br-NMe-Tyr	C10H10BrNO2	254.9894960000	CSID: 2128826
-N1-carboxy-bichomotryptophan	N1-COOH-bhTrp	C14H14N2O3	258.1004270000	C(CC1=C[N](C2=C1C=CC=C2)C(=O)O)CC(C(=O)O)N in CSID: 9968260
-isopyoverdin chromophore/pyoverdin chromophore	ChrI/ChrP	C13H13N3O3	259.0956970000	C1=C(C(=CC2=C1N3C(C(=C2)N)NC(CC3)C(O)=O)O)O in: NOR00163/C1=C(C(=CC2=C1N3C(C(=C2)N)NC(CC3)C(O)=O)O)O in CID: 5289234
-5.6-dihydropyoverdin chromophore	ChrD	C13H15N3O3	261.1113530000	C1=C(C(=CC2=C1N3C(C(N)C2)NCCC3C(O)=O)O)O in: NOR00903
-D-6-chloro-N2-formamidotryptophan	D-Cl-CONH2-Trp	C12H10ClN3O2	263.0461670000	C(C(O)=O)(N)CC1=C[N](C2=C1C=CC(=C2)Cl)C(=O)N in CSID: 8138519
-3-amino-8-phenyl-2.4.5-trihydroxyoct-7-enoic acid	C8:1(7)-OH(2.4.5)-NH2(3)-Ph(8)	C14H17NO4	263.1157470000	CSID: 29330841
-5-bromo-tryptophan	Br-Trp	C11H9BrN2O	263.9898320000	CSID: 87339
-9-octadecenoic acid	C18:1(9)	C18H32O	264.2453250000	CSID: 553123
-8.10-Dimethyl-9-hydroxy-7-methoxytridecadienoic acid	DHMDA	C16H26O3	266.1881960000	C(C(C(CCC)C)O)(C(C=CC=CCC(=O)O)OC)C in CSID: 10479168
-3-amino-14-methyl-hexadecanoic acid/3-amino-15-methyl-hexadecanoic acid	aC17:0-NH2(3)/iC17:0-NH2(3)	C17H33NO	267.2562200000	C(CC(CCCCCCCCCCC(CC)C)N)(O)=O in CSID: 2340866/C(CC(CCCCCCCCCCCC(C)C)N)(O)=O in: NOR00801
-3-hydroxy-14-methyl-hexadecanoic acid/3-hydroxy-15-methyl-hexadecanoic acid	aC17:0-OH(3)/iC17:0-OH(3)	C17H32O2	268.2402280000	C(CC(CCCCCCCCCCC(CC)C)O)(O)=O in: NOR00900/CSID: 141849
-3.4-dihydroxy-hexadecanoic acid	C16:0-OH(3.4)	C16H30O3	270.2195070000	CID: 22348653
-4-propenoyl-2-tyrosylthiazole acid	PTTA	C14H12N2O2S	272.0619450000	C(O)(=O)C=CC1=CSC(=N1)C(N)CC2=CC=C(C=C2)O in CSID: 16738243
-N-methyl-2-Bromo-tryptophan	NMe-Br-Trp	C12H11BrN2O	278.0054570000	C(C(=O)O)(NC)CC1=C([N]C2=C1C=CC=C2)Br in CSID: 8007368
-2-bromo-5-hydroxytryptophan	Br-OH-Trp	C11H9BrN2O2	279.9847350000	CSID: 643874
-3-hydroxy-9-octadecenoic acid	C18:1(9)-OH(3)	C18H32O2	280.2404420000	C(CC(CCCCCC=CCCCCCCCC)O)(O)=O in: NOR00724
-azotobactins chromophore	ChrA	C14H11N3O4	285.0749450000	C1=C(C(=CC2=C1N4C3C(=C2)NC(N3CCC4C(O)=O)=O)O)O in: NOR00208
-O-demethyl-Adda	DMAdda	C19H25NO2	299.1885320000	C(C(C(C=CC(=CC(C(CC1=CC=CC=C1)O)C)C)N)C)(O)=O in: NOR00129
-D-3-iodo-N-methyl-Tyrosine	D-I-NMe-Tyr	C10H10INO2	302.9756110000	C(C(=O)O)(NC)CC1=CC(=C(C=C1)O)I in CSID: 9017332
-actinomycin chromophore	ChrAct	C16H10N2O5	310.0589850000	CSID: 86817
-3-amino-9-methoxy-2.6.8-trimethyl-10-phenyldeca-4.6-dienoic acid	Adda	C20H27NO2	313.2041870000	CSID: 10471100
-3-amino-4-hydroxy-6-methyl-8-(p-bromophenyl)-5.7-octadienoic acid	C8:2(5.7)-Me(6)-OH(4)-NH2(3)-brPh(8)	C15H16BrNO2	321.0364320000	C(CC(C(C=C(C=CC1=CC=C(C=C1)Br)C)O)N)(=O)O in CSID: 10476834
-3-amino-6-methyl-12-phenyl-2.4.5-trihydroxydodeca-7.9.11-trienoic acid	C12:3(7.9.11)-Me(6)-OH(2.4.5)-NH2(3)-Ph(12)	C19H23NO4	329.1627140000	C(C(C(C(C(C(C=CC=CC=CC1=CC=CC=C1)C)O)O)N)O)(O)=O in CSID: 8923613
-3-amino-10-(p-ethoxyphenyl)-2.4.5-trihydroxydeca-7.9-dienoic acid	C10:2(7.9)-OH(2.4.5)-NH2(3)-ePh(10)	C18H23NO5	333.1576170000	CSID: 29330839
-O-Acetyl-O-demethylAdda	ADMAdda	C21H27NO3	341.1990910000	C(C(C(C=CC(=CC(C(CC1=CC=CC=C1)OC(C)=O)C)C)N)C)(O)=O in: NOR00144
-3-amino-6.10-dimethyl-12-phenyl-2.4.5-trihydroxydodeca-7.9.11-trienoic acid	C12:3(7.9.11)-Me(6.10)-OH(2.4.5)-NH2(3)-Ph(12)	C20H25NO4	343.1783690000	C(C(C(C(C(C(C=CC=C(C=CC1=CC=CC=C1)C)C)O)O)N)O)(O)=O in CSID: 10187168
-3-amino-6-methyl-12-(p-methoxyphenyl)-2.4.5-trihydroxydodec-11-enoic acid	C12:1(11)-Me(6)-OH(2.4.5)-NH2(3)-mPhe(11)	C20H29NO5	363.2045840000	CSID: 29330842
-pyoverdin A chromophore derivate	ChrPder	C13H11N3O3	257.080048	C1=C(C(=CC2=C1N3C(C(=C2)N)=NC(CC3)C(O)=O)O)O in CSID: 0
-Succinic acid	Suc	C4H4O3	100.016045	CSID: 7634
+Ethanolamine	Eta	C2H5N	43.0421990000		CSID: 13835336
+Glycine	Gly	C2H3NO	57.0214640000		CSID: 730
+pyrrolidone	Pyr	C4H5N	67.0421990000		CSID: 11530
+dehydroalanine	dh-Ala	C3H3NO	69.0214640000		CSID: 110510
+pyruvic acid	Pya	C3H2O2	70.0054790000		CSID: 1031
+butanoic acid	C4:0	C4H6O	70.0418650000		CSID: 259
+DL-Alanine/beta-Alanine/Sarcosine	Ala/bAla/Sar	C3H5NO	71.0371140000		CSID: 582/CSID: 234/CSID: 1057
+Lactic acid	Lac	C3H4O2	72.0211290000		CSID: 592
+Serinol	Serol	C3H7NO	73.0527640000		CSID: 61591
+2.3-dehydro-2-aminobutyric acid/homoserine lactone/N-Methyl-dehydroalanine/hydroxy pyrrolidone	dhAbu/HSL/NMe-Dha/OH-Pyr	C4H5NO	83.0371140000		CSID: 4952645/CSID: 66194/CSID: 118845/CSID: 134682
+2-hydroxy-3-butenoic acid	C4:1(3)-OH(2)	C4H4O2	84.0211290000		CSID: 141066
+2-methyl-butanoic acid	C4:0-Me(2)	C5H8O	84.0575150000		CSID: 8012
+alpha-formylGlycine	aFo-Gly	C3H3NO2	85.0163780000		CSID: 28
+N-Methyl-L-alanine/ABU/2-Methylalanine/methyl alaninate	NMe-Ala/Abu/Aib/D-3OMe-Ala	C4H7NO	85.0527640000		CSID: 4450824/CSID: 6405/CSID: 5891/CSID: 99878
+isovalinol/valinol	Ivalol/Valol	C5H11N	85.0891490000		CSID: 8329525/CSID: 71352
+3-hydroxybutanoic acid	C4:0-OH(3)	C4H6O2	86.0367790000		CSID: 428
+2.3-Diaminopropionic acid	Dpr	C3H6N2O	86.0480130000		CSID: 357
+DL-Serine/isoserine	Ser/Iser	C3H5NO2	87.0320280000		CSID: 597/CSID: 10793
+Sorbic acid	C6:2(t2.t4)	C6H6O	94.0418650000		CSID: 558605
+methyl-succinimide	Me-Suc	C5H5NO	95.0371140000		CSID: 122158
+proline carboxamid	ProC	C5H8N2	96.0687480000		CSID: 479142
+DL-Proline/2-methylamino-2-dehydrobutyric acid/norcoronamic acid	Pro/2Dh-Mabu/norCMA	C5H7NO	97.0527640000		CSID: 594/CSID: 16743754/CSID: 28708240
+3-methylvaleric acid/hexanoic acid	Me-Vaa/C6:0	C6H10O	98.0731650000		CSID: 7469/CSID: 8552
+N-formyl-Alanine	NFo-Ala	C4H5NO2	99.0320280000		CSID: 72251
+DL-Valine/Isovaline/Norvaline/2-methyl-3-aminobutanoic acid/N-dimethyl-Alanine/3-amino-pentanoic acid	Val/Ival/Nva/Mab/NdMe-Ala/C5:0-NH2(3)	C5H9NO	99.0684140000		CSID: 1148/CSID: 85483/CSID: 801/CSID: 471786/CSID: 9962964/CSID: 11271826
+Leucinol/Isoleucinol	Leuol/Ileol	C6H13N	99.1047990000		CSID: 71362/CSID: 82355
+2-hydroxy-3-epoxy-butanoic acid	C4:0-OH(2)-Ep(3)	C4H4O3	100.0160440000		CSID: 15475591
+2-hydroxyisovaleric acid	Hiv	C5H8O2	100.0524300000		CSID: 90190
+2.4-diaminobutyric acid/2.3-diaminobutyric acid	Dab/Dbu	C4H8N2O	100.0636630000		CSID: 457/CSID: 4475641
+dehydro-cysteine	dhCys	C3H3NOS	100.9935340000		CSID: 24784832
+Threonine/Homoserine/N-Methyl-Serine/4-amino-3-hydroxybutyric acid	Thr/Hse/NMe-Ser/OH-4Abu	C4H7NO2	101.0476780000		CSID: 200/CSID: 758/CSID: 481791/CSID: 2064
+2.3-dihydroxy-butanoic acid	C4:0-OH(2.3)	C4H6O3	102.0316940000		CSID: 219301
+DL-Cysteine	Cys	C3H5NOS	103.0091840000		CSID: 574
+benzoic acid	Bz	C7H4O	104.0262150000		CSID: 238
+4-oxo-proline/pyroglutamic acid	4oxo-Pro/pGlu	C5H5NO2	111.0320280000		CSID: 366185/CSID: 485
+3-Methylproline/Pipecolic acid/coronamic acid	Me-Pro/Pip/CMA	C6H9NO	111.0684140000		CSID: 10610754/CSID: 826/CSID: 117751
+keto-Leucine/2-epoxy-hexanoic acid	K-Leu/C6:0-Ep(2)	C6H8O2	112.0524300000		CSID: 69/CSID: 14066572
+Hydroxy-cycloOrnithine	OH-cOrn	C5H8N2O	112.0636630000		CSID: 13539649
+heptanoic acid	C7:0	C7H12O	112.0888150000		CSID: 7803
+aziridine dicarboxylic acid	Azd	C4H3NO3	113.0112930000		CSID: 11582505
+3-Hydroxyproline/2-formamidobutanoic acid	3OH-Pro/NFo-D-Abu	C5H7NO2	113.0476780000		CSID: 486216/CSID: 486348
+Leucine/Isoleucine/N-Methyl-L-valine/3-Methylvaline/2-methyl-3-aminopentanoic acid/D-N-methyl-norvaline	Leu/Ile/NMe-Val/t-Leu/Map/D-NMe-Nva	C6H11NO	113.0840640000		CSID: 834/CSID: 769/CSID: 4225/CSID: 270637/CSID: 11643060/CSID: 10652938
+hydroxyacetyl propionyl/pentanedioic acid	Hap/Pda	C5H6O3	114.0316940000		C(C(C(CO)=O)C)(=O)O in CSID: 10477731/CSID: 723
+DL-Asparagine/N1-formyl-2.3-Diaminopropionic acid	Asn/NFo-Dpr	C4H6N2O2	114.0429270000		CSID: 231/C(C(CN)NC=O)(=O)O in CSID: 8873525
+D-Leucic acid (2-hydroxy-4-methylpentanoic acid)/(R)-Leucic acid/3-hydroxyhexanoic acid	C5:0-Me(4)-OH(2)/4Me-D-Hva/C6:0-OH(3)	C6H10O2	114.0680800000		CSID: 83753/CSID: 388986/CSID: 133518
+DL-Ornithine	Orn	C5H10N2O	114.0793130000		CSID: 380
+DL-Aspartic acid/N-formyl-isoserine	Asp/NFo-Iser	C4H5NO3	115.0269430000		CSID: 411/C(C(C(=O)O)O)NC=O in CSID: 8503913
+3-Hydroxyvaline/N-Methylthreonine/O-Methylthreonine	OH-Val/NNe-Thr/OMe-Thr	C5H9NO2	115.0633290000		CSID: 244525/CSID: 5373925/CSID: 193545
+2.3-dihydroxy-3-methylbutanoic acid/2.4-dihydroxy-3-methylbutanoic acid	iC5:0-OH(2.3)/iC5:0-OH(2.4)	C5H8O3	116.0473440000		CSID: 657/C(C(C(CO)C)O)(=O)O in: NOR00082
+2-Methylcysteine/Methylcysteine	aMe-Cys/NMe-Cys	C4H7NOS	117.0248350000		CSID: 8233116/CSID: 2074082
+4-Hydroxythreonine	4OH-Thr	C4H7NO3	117.0425930000		CSID: 3137512
+2.3.4-trihydroxy-butanoic acid	C4:0-OH(2.3.4)	C4H6O4	118.0266090000		CSID: 388628
+phenylacetic acid	Pha	C8H6O	118.0418650000		CSID: 10181341
+4-Hydroxybenzoic acid	pOH-Bz	C7H4O2	120.0211290000		CSID: 132
+trans2.trans4.trans6-trioctaneic acid	C8:3(t2.t4.t6)	C8H8O	120.0575150000		CSID: 4520024
+hydroxypicolinic acid	Hpa	C6H3NO2	121.0163780000		CSID: 12827
+oct-7-ynoic acid/2.trans4-octenoic acid	C8:0:1(7)/C8:2(2.t4)	C8H10O	122.0731650000		CSID: 4472125/CSID: 4944992
+4-oxo-5-methylproline/4-oxo-homoproline/N-Formyl-Proline	4oxo-5Me-Pro/4oxo-Hpr/NFo-Pro	C6H7NO2	125.0476780000		CSID: 2564339/CSID: 10739339/CSID: 87055
+octanoic acid/6-methylheptanoic acid	C8:0/iC8:0	C8H14O	126.1044650000		CSID: 370/CSID: 81904
+beta-ureido-dehydroAlanine	bU-dAla	C4H5N3O2	127.0381760000		PDB: UAL
+N-formyl-Valine/N-Acetyl-2-aminoisobutyric acid/3-Hydroxy-5-methylproline	Nfo-Val/Ac-Aib/3OH-5Me-Pro	C6H9NO2	127.0633290000		CSID: 90479/CSID: 203779/CSID: 3823469
+N-methylleucine/N-Methyl-Isoleucine/beta-methylisoleucine/homoisoleucine/alpha-ethylnorvaline/Dolavaline/2-methyl-3-aminohexadecanoic acid	Me-Leu/NMe-Ile/bMe-Ile/Hil/Et-Nva/Dov/C6:0-Me(2)-NH2(3)	C7H13NO	127.0997140000		CSID: 493595/CSID: 487199/CSID: 19951406/CSID: 454232/CSID: 452678/CSID: 10731564/CSID: 21378848
+DL-Glutamine/N-methylasparagine/beta-methyl-asparagine/D-N2-methyl-asparagine/N1-acetyl-2.3-Diaminopropionic acid	Gln/NMe-Asn/bMe-Asn/D-N2Me-Asn/NAc-Dpr	C5H8N2O2	128.0585780000		CSID: 718/CSID: 311563/CSID: 2284493/CSID: 288387/C(C(CN)NC(C)=O)(=O)O in CSID: 8570696
+3-methoxy-hexanoic acid/3-hydroxy-heptanoic acid	C6:0-OMe(3)/C7:0-OH(3)	C7H12O2	128.0837300000		CSID: 277923/CSID: 2340494
+DL-Lysine/N-Hydroxy-histamine	Lys/N-OH-Hta	C6H12N2O	128.0949630000		CSID: 843/C1(CCCN1)CCNO in CSID: 4589228
+DL-Glutamic acid/D-beta-methyl-aspartic acid/beta-methoxy-aspartic acid/O-acetyl-Serine	Glu/D-bMe-Asp/bOMe-Asp/Ac-Ser	C5H7NO3	129.0425930000		CSID: 591/CSID: 829/CSID: 92764/CSID: 184
+L-acosamine/3-hydroxyleucine/beta-hydroxy-N-Methyl-Valine/gamma-hydroxy-N-Methyl-Valine/L-ristosamine	Aco/OH-LeuOH/bOH-NMe-Val/gOH-NMe-Val/Ria	C6H11NO2	129.0789790000		CSID: 370989/CSID: 244507/CSID: 9205156/CID: 12439044/CSID: 370989
+2-hydroxy-3-methyl-butanedioic acid	iC5:0-OH(2)-CA(4)	C5H6O4	130.0266090000		CSID: 485839
+Hydroxyasparagine	OH-Asn	C4H6N2O3	130.0378420000		CSID: 3670287
+alpha-guanidino Serine	gSer	C3H6N4O2	130.0490750000		C(C(=O)O)(N)(O)NC(=N)N in: NOR00426
+2.3-dihydroxy-3-methylpentanoic acid	aC6:0-OH(2.3)	C6H10O3	130.0629940000		CSID: 7
+N5-hydroxy ornithine/hydroxy-beta lysine	OH-Orn/OH-bLys	C5H10N2O2	130.0742280000		CSID: 148381/C(NCC(=O)O)(CCN)O in: NOR00634
+Hydroxyaspartic acid	OH-Asp	C4H5NO4	131.0218580000		CSID: 5232
+Methionine/N.S-dimethylcysteine	Met/diMe-Cys	C5H9NOS	131.0404850000		CSID: 853/CSID: 4450935
+arabinose/lyxose	Ara/Lyx	C5H8O4	132.0422590000		CSID: 224/CSID: 831
+L-Olivose	Oli	C6H12O3	132.0786440000		CSID: 164228
+phenylglycine	Ph-Gly	C8H7NO	133.0527640000		CSID: 3732
+phenylalaninol	Pheol	C9H11N	133.0891490000		CSID: 69116
+4-Chloro-Threonine	4Cl-Thr	C4H6ClNO2	135.0087060000		CSID: 111708
+2.3-dihydroxy-4-chloro-butanoic acid	C4:0-OH(2.3)-Cl(4)	C4H5ClO3	135.9927220000		CSID: 25900403
+2.3-dihydroxybenzoic acid	diOH-Bz	C7H4O3	136.0160440000		CSID: 18
+2-methyl-7-octynoic acid/2.trans4-7-methyl-octenoic acid	C8:0:1(7)-Me(2)/iC9:2(2.t4)	C9H12O	136.0888150000		CSID: 24770189/CSID: 10761068
+DL-Histidine	His	C6H7N3O	137.0589120000		CSID: 752
+dehydropyrrolidone	dPyr	C6H6N2O2	138.0429270000		C1(CC(C(=CC(=O)O)N1)N)=O in CSID: 10199318
+2.3-dimethylpyroglutamic acid	2Me-3Me-pGlu	C7H9NO2	139.0633290000		CSID: 13080150
+5.5-dimethyl-2-oxo-hexanoic acid	C6:0-Me(5.5)-oxo(2)	C8H12O2	140.0837300000		CID: 21197379
+argininal	Argal	C6H12N4	140.1061960000		CSID: 10655329
+Nonanoic acid/d-6-Methyloctanoic acid/7-Methyloctanoic acid	C9:0/aC9:0/iC9:0	C9H16O	140.1201150000		CSID: 7866/CSID: 10015/CSID: 31022
+N-methylchloropyrrole	MCP	C6H4ClNO	140.9981420000		CSID: 7404981
+N-Acetylisovaline/N-Acetylvaline/N-Formylisoleucine/N-Formylleucin/4-Amino-2.2-dimethyl-3-oxopentanoic acid/4-oxovancosamine	Ac-Ival/Ac-Val/Fo-Ile/Fo-Leu/Ibu/4oxo-Van	C7H11NO2	141.0789790000		CSID: 272193/CSID: 198159/CSID: 383482/CSID: 90475/CSID: 29322188/C1(C(C(CC(O1)O)(C)N)=O)C in CSID: 10249894
+N-dimethyl-leucine/2-Amino-4-methylpentyl acetate	Dme-Leu/Ac-Leuol	C8H15NO	141.1153640000		CSID: 500040/CSID: 14603948
+N-methylglutamine	NMe-Gln	C6H10N2	110.0843980000		CSID: 10652941
+D-beta-methylglutamine	D-bMe-Gln	C6H10N2O2	142.0742280000		CSID: 24604116
+3-hydroxy-octanoic acid/2.2-dimethyl-3-hydroxyhexanoic acid/3-hydroxy-2-methyl-heptanoic acid	C8:0-OH(3)/C6:0-Me(2.2)-OH(3)/C7:0-Me(2)-OH(3)	C8H14O2	142.0993800000		CSID: 24791/CSID: 21418738/CSID: 27143447
+3-Methyl-Glutamic acid/2-Aminoadipic acid	Me-Glu/Aad	C6H9NO3	143.0582430000		CSID: 207514/CSID: 456
+L-actinosamine/L-eremosamine/norstatine/Vancosamine/N-methyl-hydroxyisoleucine	Act/Ere/Nst/Van/Me-OH-Ile	C7H13NO2	143.0946290000		CID: 20377364/CSID: 9542085/CSID: 151726/CSID: 164304/CSID: 24770217
+beta-hydroxyglutamine/D-beta-hydroxy-N2-methyl-asparagine	OH-Gln/Me-OH-Asn	C5H8N2O3	144.0534920000		CID: 22592766/CSID: 24604117
+methoxyaspartic acid	OMe-Asp	C5H7NO4	145.0375080000		C(C(C(C(=O)O)N)=[O]C)(=O)O in: NOR00717
+3.5-hydroxy-4-amino-hexadecanoic acid	C6:0-OH(3.5)-NH2(4)	C6H11NO3	145.0738930000		C(CC(C(C(C)O)N)O)(O)=O in: NOR00444
+L-rhamnose	Rha	C6H10O4	146.0579090000		CSID: 190747
+Methionine-S-oxide	O-Met	C5H9NO2S	147.0353990000		CSID: 824
+Chloro-Isoleucine	Cl-Ile	C6H10ClNO	147.0450920000		C(C(O)=O)(N)C(C(C)Cl)C in CSID: 10269389
+DL-Phenylalanine/N-methyl-phenylglycine	Phe/NMe-Ph-Gly	C9H9NO	147.0684140000		CSID: 969/CSID: 198596
+2-hydroxyphenyl-2-oxo-ethanoic acid	Hpoe	C8H4O3	148.0160440000		CSID: 348
+Phenyl-lactate	Ph-Lac	C9H8O2	148.0524300000		CSID: 3715
+HydroxyPhenylGlycine	Hpg	C8H7NO2	149.0476780000		CSID: 83189
+2.trans4-8-methyl-noneoic acid	iC10:2(2.t4)	C10H14O	150.1044650000		C(C=CC=CCCC(C)C)(O)=O in CSID: 16736750
+cysteic acid	CysA	C3H5NO4S	150.9939280000		CSID: 23942
+D-4-fluoroPhenylGlycin	D-F-ph-Gly	C8H6FNO	151.0433430000		CSID: 88776
+3-amino-2-methyloct-7-ynoic acid	C8:0:1(7)-Me(2)-NH2(3)	C9H13NO	151.0997140000		C(CCCC#C)(C(C(=O)O)C)N in CSID: 8230475
+2-methyl-3-hydroxy-7-octynoic acid	C8:0:1(7)-Me(2)-OH(3)	C9H12O2	152.0837300000		CSID: 9964309
+2-methyl-8-noneic acid	C9:1(8)-Me(2)	C10H16O	152.1201150000		CID: 17824924
+Hydroxyhistidine	OH-His	C6H7N3O2	153.0538260000		CSID: 379547
+N-methyl homo vinylogous Valine	NMe-hv-Val	C9H15NO	153.1153640000		C(C(NC)C(C)C)=C(C(O)=O)C in CSID: 10213622
+Alanine-thiazole	Ala-Thz	C6H7N2OS	155.0279090000		CSID: 23916434
+capreomycidine/enduracididine	Cap/End	C6H10N4O	154.0854610000		CSID: 3818574/CSID: 24775830
+decanoic acid	C10:0	C10H18O	154.1357650000		CSID: 2863
+N-Acetylisoleucine/N-acetyl-Leucine/O-desmethyldolaproine	N-Ac-Ile/N-Ac-Leu/Ddap	C8H13NO2	155.0946290000		CSID: 270615/CSID: 1918/C(C1CCCN1)(C(C(=O)O)C)O in CSID: 9938808
+2-Aminononanoic acid	Me-AOA	C9H17NO	155.1310140000		CSID: 198341
+2-carboxyquinoxaline	COOH-Qui	C9H4N2O	156.0323630000		CSID: 87301
+N-formyl-Glutamine	NFo-Gln	C6H8N2O3	156.0534920000		CSID: 2106926
+hydroxyisovalerylpropionyl	Hip	C8H12O3	156.0786440000		CID: 18942657
+3.4-dimethylglutamine	3Me-4Me-Gln	C7H12N2O2	156.0898780000		CSID: 21376706
+DL-Arginine/L-(+)-Arginine	Arg/L-Arg	C6H12N4O	156.1011110000		CSID: 227/CSID: 6082
+3-hydroxy-4-methyloctanoic acid/3-hydroxy-nonanoic acid	C8:0-Me(4)-OH(3)/C9:0-OH(3)	C9H16O2	156.1150300000		CSID: 17247549/CSID: 33630
+N-trimethyl-leucine	NtMe-Leu	C9H18NO	156.1388390000		C(C(=O)O)(CC(C)C)[N](C)(C)C in: NOR00695
+Citrulline	Cit	C6H11N3O2	157.0851270000		CSID: 810
+isostatine/statine	Ist/Sta	C8H15NO2	157.1102790000		CSID: 19578058/CSID: 2632509
+N6-formyl-HydroxyOrnithine	Fo-OH-Orn	C6H10N2O3	158.0691420000		C(C(=O)O)(CCCN(C=O)O)N in CSID: 3294
+alpha-amino-hydroxyadipic acid	Ahad	C6H9NO4	159.0531580000		CID: 22326384
+N-methyl-2.3-dehydrophenylalanine	NMe-dPhe	C10H9NO	159.0684140000		C(C(O)=O)(=CC1=CC=CC=C1)NC in CSID: 4444584
+O-methyl-L-rhamnose	2OMe-Rha	C7H12O4	160.0735590000		CSID: 4352115
+N-Methyl-Phenylalanine/Homophenylalanine	Me-Phe/Hph	C10H11NO	161.0840640000		CSID: 3846742/CSID: 92605
+Hexose	Hexose	C6H10O5	162.0528230000		CSID: 23139
+N-hydroxy-dehydro-HydroxyPhenylGlycine	OH-dHpg	C8H5NO3	163.0269430000		CID: 20339127
+Methionine sulfone	O2-Met	C5H9NO3S	163.0303140000		CSID: 63154
+phosphinothricin	PT	C5H10NO3P	163.0398300000		CSID: 4630
+Tyrosine/Phenylserine/N-methyl-HydroxyPhenylGlycine	Tyr/Ph-Ser/NMe-Hpg	C9H9NO2	163.0633290000		CSID: 1121/CSID: 84951/CID: 15118056
+4-hydroxy-D-phenyl-lactate	4OH-D-Ph-Lac	C9H8O3	164.0473440000		CID: 9378
+propenoyl-alanyloxazole acid	PALOA	C8H8N2O2	164.0585780000		C(C=CC1=COC(=N1)C(N)C)(=O)O in CSID: 10477875
+3.4-dichloro-proline	Cl2-Pro	C5H5Cl2NO	164.9748200000		CID: 21295133
+3.5-dihydroxyphenylglycine	Dhpg	C8H7NO3	165.0425930000		CSID: 97113
+cyclo alpha-ketoarginine	ck-Arg	C7H10N4O	166.0854610000		C12(C(CCCN1C(=NC2=O)-N)N)O in CSID: 9977717
+2.2-dimethyl-3-hydroxy-7-octynoic acid	C8:0:1(7)-Me(2.2)-OH(3)	C10H14O2	166.0993800000		CSID: 29330001
+2-carboxy-6-hydroxyoctahydroindole	Choi	C9H13NO2	167.0946290000		C1C(NC2C1CCC(C2)O)C(=O)O in CSID: 10480056
+3-Desoxy-Methyl-4-butenyl-4-methyl threonine	3d-NMe-Bmt	C10H17NO	167.1310140000		CC=CCC(C)CC(NC)C(=O)O in CSID: 4953086
+1-methoxy-beta-alanine-thiazole	OMe-bAla-Thz	C7H8N2OS	168.0357340000		C(N)(CC(=O)OC)C1=NC=CS1 in CSID: 26365309
+2.2-dimethyl-3-hydroxy-7-octenoic acid	C8:1(7)-Me(2.2)-OH(3)	C10H16O2	168.1150300000		C(C(C(CCCC=C)O)(C)C)(O)=O in CSID: 8732670
+9-methyldecanoic acid	C11:0	C11H20O	168.1514150000		CSID: 4471714
+4-butenyl-4-methyl threonine/Dolaproine	Bmt/Dap	C9H15NO2	169.1102790000		CC=CCC(C)C(C(C(=O)O)N)O in CSID: 4444325/C1C(CCN1)C(C(C(O)=O)C)OC in CSID: 7986684
+5-hydroxy-capreomycidine	5OH-Cap	C6H10N4O2	170.0803760000		C1C(NC(NC1C(C(=O)O)N)=N)O in CSID: 2301596
+hydroxysecbutyl acetyl propionyl	Hysp	C9H14O3	170.0942940000		C(C(C(C(O)C(CC)C)=O)C)(=O)O in CSID: 10477730
+homoarginine	Har	C7H14N4O	170.1167610000		CSID: 8732
+3-hydroxy-decanoic acid/3-hydroxy-2-methyl-nonanoic acid/2.2-dimethyl-3-hydroxy-octanoic acid	C10:0-OH(3)/C9:0-Me(2)-OH(3)/C8:0-Me(2.2)-OH(3)	C10H18O2	170.1306800000		CSID: 24790/CSID: 9587708/CSID: 8949283
+N-methoxyacetyl-valine	NOMe-Ac-Val	C8H13NO3	171.0895430000		CSID: 11856685
+N-desmethyldolaisoleuine/alpha-hydroxy-6-methyl-3-aminooctanoic acid	Ddil/aC9:0-OH(2)-NH2(3)	C9H17NO2	171.1259290000		C(C(N)C(C)CC)(CC(O)=O)OC in CSID: 9938808/C(C(C(CCC(CC)C)N)O)(=O)O in CSID: 10475103
+N-acetyl-HydroxyOrnithine	Ac-OH-Orn	C7H12N2O3	172.0847920000		CSID: 3670289
+tryptophanol	Trpol	C11H12N2	172.1000480000		CSID: 10234
+N-methyldichloropyrrole-2-carboxylic acid	MdCP	C6H3Cl2NO	174.9591700000		CSID: 21926880
+beta.beta-dimethyl-Methionine-S-oxide	bbMe2-O-Met	C7H13NO2S	175.0666990000		CSID: 29322228
+alpha-amino-phenyl-valeric acid	Apv	C11H13NO	175.0997140000		CSID: 262061
+Homotyrosine/N-methyltyrosine	Hty/Me-Tyr	C10H11NO2	177.0789790000		CSID: 3365526/CSID: 453342
+propenoyl-2-aminobutanoyloxazole acid	PAOA	C9H10N2O2	178.0742280000		C(C=CC1=COC(=N1)C(N)CC)(=O)O in CSID: 27026296
+2.4-dimethyl-dec-9-ynoic acid/10-methyl-2.trans4-undecanoic acid	C10:0:1(9)-Me(2.4)/iC12:2(2.t4)	C12H18O	178.1357650000		C(C(CC(CCCCC#C)C)C)(=O)O in CSID: 23076292/C(C=CC=CCCCCC(C)C)(O)=O in CSID: 24677772
+beta-hydroxy-tyrosine/3.4-dihydroxyphenylalanine	OH-Tyr/diOH-Phe	C9H9NO3	179.0582430000		CSID: 13930867/CSID: 813
+proline-thiazole	Pro-Thz	C8H8N2OS	180.0357340000		C1=CSC(=N1)C2CCC(N2)C(=O)O in CSID: 8971346
+2-methyl-5-dodecenoic acid	C12:1(5)	C12H20O	180.1514150000		CSID: 4471802
+Anticapsin	Aca	C9H11NO3	181.0738930000		CSID: 2796855
+D-homoarginine	D-Har	C7H10N4O2	182.0803760000		CSID: 53295
+vinylogous arginine	v-Arg	C8H14N4O	182.1167610000		C(C(N)CCCNC(=N)N)=CC(=O)O in CSID: 8946030
+dodecanoic acid	C12:0	C12H22O	182.1670650000		CSID: 3756
+3-chloro-4-hydroxyphenylglycine	Cl-Hpg	C8H6ClNO2	183.0087060000		CSID: 3817439
+MeBmt/2-amino-8-oxo-decanoic acid	MeBmt/C10:0-NH2(2)-oxo(8)	C10H17NO2	183.1259290000		CSID: 9944222/CSID: 16281719
+2.3-Dehydro-Tryptophan	dh-Trp	C11H8N2O	184.0636630000		CSID: 7991355
+ureido-4-oxovancosamine	U4oxo-Van	C8H12N2O3	184.0847920000		C1(C2(C(CC(O1)O)(C)NC(N2)=O)O)C in: NOR00711
+alpha-ketoarginine	k-Arg	C7H12N4O2	184.0960260000		C(C(C(CCCNC(=N)N)N)=O)(=O)O in CSID: 10477079
+3-hydroxy-undecanoic acid/3-hydroxy-2-methyl-decanoic acid	C11:0-OH(3)/C10:0-Me(2)-OH(3)	C11H20O2	184.1463300000		CSID: 2340495/CSID: 13775620
+Dolapyrrolidone	Dpy	C12H11NO	185.0840640000		CSID: 8735462
+Dolaisoleucine/8-hydroxy-2-amino-decanoic acid/9-hydroxy-2-amino-decanoic acid	Dil/C10:0-OH(8)-NH2(2)/C10:0-OH(9)-NH2(2)	C10H19NO2	185.1415790000		C(CC(O)=O)(OC)C(C(C)CC)NC in CSID: 7986684/CSID: 26949211/C(C(N)CCCCCCC(C)O)(=O)O in CSID: 10279723
+DL-Tryptophan	Trp	C11H10N2O	186.0793130000		CSID: 1116
+hydrated alpha-ketoarginine	hk-Arg	C7H14N4O2	186.1116760000		C(C(C(CCCN=C(N)N)N)O)(=O)O in CSID: 8946570
+dehydro vinylogous tyrosine	dv-Tyr	C11H9NO2	187.0633290000		C(C(N)=CC1=CC=C(C=C1)O)=CC(=O)O in CSID: 8185737
+3.4-dihydroxyArginine	diOH-Arg	C6H12N4O3	188.0909400000		C(C(C(C(O)=O)N)O)(CN=C(N)N)O in CSID: 8801410
+vinylogous tyrosine/N-acetylphenylalanine	V-Tyr/Ac-Phe	C11H11NO2	189.0789790000		C(C(N)CC1=CC=C(C=C1)O)=CC(=O)O in CSID: 10477079/CSID: 1923
+kynurenine	Kyn	C10H10N2O2	190.0742280000		CSID: 823
+coronafacic acid	CFA	C12H14O2	190.0993800000		CSID: 13300082
+N-methyl-4-methylamino-phenylalanine	Me-MeA-Phe	C11H14N2O	190.1106130000		CID: 21137790
+alpha-amino-hydroxyphenyl-valeric acid/N-methyl-homotyrosine/ethylene inserted tyrosine/N.O-dimethyl-tyrosine	Ahv/Me-Hty/e-Tyr/NMe-OMe-Tyr	C11H13NO2	191.0946290000		C(C(=O)O)(CCCC1=CC=C(C=C1)O)N in CSID: 142959/C1=CC(=CC=C1CCC(C(=O)O)NC)O in CSID: 10477716/C(C(N)CC1=CC=C(C=C1)O)CC(=O)O in CSID: 9977717/CID: 18925327
+10-methyl-2.trans4-dodecenoic acid	aC13:2(2.t4)	C13H20O	192.1514150000		C(C=CC=CCCCCC(CC)C)(O)=O in CSID: 24665012
+di-chloro-N-methyl-dehydroLeucine	Cl2-NMe-dhLeu	C7H9Cl2NO	193.0061200000		C(C(O)=O)(NC)=CC(C)C(Cl)Cl in CSID: 8701761
+beta-methoxy-tyrosine	bOMe-Tyr	C10H11NO3	193.0738930000		CSID: 16174140
+O-sulfate-2-hydroxy-3-methylpentanoic acid	OSu-Hmp	C6H10O5S	194.0248940000		C(C(C(CC)C)O[S](=O)(=O)O)(=O)O in CSID: 10477875
+methyloxazoline-isoleucine	MeOx-Ile	C11H18N2O	194.1419130000		C(N)(C(C)CC)C1=NC(C(C1)C)C(=O)O in CSID: 10477991
+10-methyl-3-dodecenoic acid	aC13:1(3)	C13H22O	194.1670650000		C(CC=CCCCCCC(CC)C)(O)=O in: NOR00767
+di-chloro-N-methyl-Leucine	Cl2-NMe-Leu	C7H11Cl2NO	195.0217700000		C(C(O)=O)(NC)CC(C)C(Cl)Cl in CSID: 8773801
+3-hydroxy-5-dodecenoic acid/9-oxo-2.4-dimethyldecanoic acid/8-hydroxy-2.4.6-trimethyl-4-nonenoic acid	C12:1(5)-OH(3)/C10:0-Me(2.4)-oxo(9)/C9:1(4)-Me(2.4.6)-OH(8)	C12H20O2	196.1463300000		CSID: 10761118/C(C(CC(CCCCC(C)=O)C)C)(=O)O in CSID: 8946480/C(C(CC(=CC(CC(C)O)C)C)C)(O)=O in CSID: 8007368
+10-methyldodecanoic acid	aC13:0	C13H24O	196.1827150000		CSID: 2282934
+chloro-tyrosine	Cl-Tyr	C9H8ClNO2	197.0243570000		CSID: 106510
+2-amino-9.10-epoxi-8-oxodecanoic acid	C10:0-NH2(2)-Ep(9)-oxo(8)	C10H15NO3	197.1051930000		CSID: 11345228
+4-butenyl-4-methyl-N.4-methyl threonine	Me2-Bmt	C11H19NO2	197.1415790000		CSID: 4450325
+3-hydroxy-dodecanoic acid/3-hydroxy-2-methyl-undecanoic acid	C12:0-OH(3)/C11:0-Me(2)-OH(3)	C12H22O2	198.1619800000		CSID: 85026/CSID: 13775586
+9-hydroxy-2-amino-8-oxo-decanoic acid	C10:0-OH(9)-NH2(2)-oxo(8)	C10H17NO3	199.1208430000		CSID: 25942012
+N-acetyl-N6-formyl-N6-hydroxyOrnithine	NAc-Fo-OH-Orn	C8H12N2O4	200.0797070000		C(C(=O)O)(NC(C)=O)CCCN(O)C=O in CSID: 3294
+N1-methyl-tryptophan	1Me-Trp	C12H12N2O	200.0949630000		CSID: 88584
+5-hydroxytryptophan	OH-Trp	C11H10N2O2	202.0742280000		CSID: 141
+N-methyl-4-dimethylamino-phenylalanine	NMe-Me2A-Phe	C12H16N2O	204.1262630000		CSID: 27594543
+vinylogous hydroxy tyrosine	v-OH-Tyr	C11H11NO3	205.0738930000		C(C(N)CC1=CC(=C(C=C1)O)O)=CC(=O)O in CSID: 9204437
+alpha-amino-methoxyphenyl-valeric acid	Amv	C12H15NO2	205.1102790000		CSID: 9681632
+N-Methyl-Lanthionine	NMe-Lan	C6H10N2O4S	206.0361280000		C(SCC(C(=O)O)N)C(C(O)=O)NO in: NOR00149
+3-nitrotyrosine	3NO2-Tyr	C9H8N2O4	208.0484070000		CSID: 205676
+7-tetradecenoic acid	C14:1(7)	C14H24O	208.1827150000		CSID: 10722652
+D-PhosphateAsparagine	D-PO-Asn	C4H7N2O6P	210.0041720000		C(C(C(C(O)=O)N)O[P](O)(=O)O)(=O)N in: NOR00025
+propenoyl-O-methylserinylthiazole acid	PMST	C9H10N2O2S	210.0462980000		C(C=CC1=CSC(=N1)C(N)COC)(=O)O in CSID: 8503913
+5-oxo-8-hydroxy-2.4.6-trimethyl-4-nonaneic acid	C9:1(Me4)-Me(2.4.6)-OH(8)-Oxo(5)	C12H18O3	210.1255940000		C(C(CC(C(C(CC(C)O)C)=O)=C)C)(O)=O in CSID: 8434247
+tetradecanoic acid	C14:0	C14H26O	210.1983650000		CSID: 10539
+Chloro-N-methyl-tyrosine	Cl-NMe-Tyr	C10H10ClNO2	211.0400070000		CSID: 27594554
+3-amino-tridecanoic acid	C13:0-NH2	C13H25NO	211.1936140000		CSID: 26283438
+3-hydroxy-tridecanoic acid	C13:0-OH	C13H24O2	212.1776300000		CSID: 4472174
+beta-hydroxy-chloro-tyrosine	bOH-Cl-Tyr	C9H8ClNO3	213.0192710000		CSID: 25938524
+3-amino-6-hydroxy-2-piperidone	Ahp	C9H14N2O4	214.0953570000		CSID: 25058696
+N-methyl-5-hydroxytryptophan/methoxytryptophan	NMe-OH-Trp/OMe-Trp	C12H12N2O2	216.0898780000		C(C(=O)O)(NC)CC1=C[N]C2=C1C=C(C=C2)O in CSID: 10476796/O(C(=O)[C@@H](N([H])[H])CC1=C[N](C2=CC=CC=C12)OC)[H] in CSID: 5293532
+2.6-diamino-7-hydroxyazelaic acid	Daz	C9H16N2O4	216.1110070000		CSID: 391749
+4-amino-7-guanidino-2.3-dihydroxyheptanoic acid	Agdha	C8H16N4O3	216.1222400000		CSID: 21377788
+3.5-dichloro-4-hydroxyphenylglycine	Cl2-Hpg	C8H5Cl2NO2	216.9697340000		CSID: 9804791
+DHP-methyloxazolinyl group	DMOG	C11H9NO4	219.0531580000		CSID: 12721
+N-methoxyacetyl-D-phenylalanine	NOMe-Ac-D-Phe	C12H13NO3	219.0895430000		CSID: 11859621
+D-6'-chloro-tryptophan	D-Cl-Trp	C11H9ClN2O	220.0403410000		C(C(=O)O)(N)CC1=NC2=C(C1)C=CC(=C2)Cl in CSID: 8094776
+dihydroxyphenylthiazol group	DHPT	C10H7NO3S	221.0146640000		CSID: 23110909
+12-methyl-3-tetradecenoic acid	aC15:1(3)	C15H26O	222.1983650000		C(CC=CCCCCCCCC(CC)C)(O)=O in: NOR00768
+2.3-dihydroxy-2.6.8-trimethyldeca-(4Z.6E)-dienoic acid/2.3-dihydroxy-trans4.trans6-tridecenoic acid	aC11:2(4.6)-Me(2.6)-OH(2.3)/C13:2(t4.t6)-OH(2.3)	C13H20O3	224.1412450000		C(C(C(C=CC(=CC(CC)C)C)O)(O)C)(O)=O in CSID: 4977118/C(C(C(C=CC=CCCCCCC)O)O)(O)=O in CSID: 4976886
+12-methyltetradecanoic acid	aC15:0	C15H28O	224.2140160000		CSID: 20368
+bromophenylalanine	Br-Phe	C9H8BrNO	224.9789160000		CSID: 77275
+3-amino-tetradecanoic acid	C14:0-NH2(3)	C14H27NO	225.2092640000		CSID: 15571256
+3-hydroxy-tetradecanoic acid	C14:0-OH(3)	C14H26O2	226.1932800000		CSID: 15252
+tri-chloro-N-methyl-dehydroLeucine	Cl3-NMe-dhLeu	C7H8Cl3NO	226.9671480000		C(C(O)=O)(NC)=CC(C)C(Cl)(Cl)Cl in CSID: 10477276
+N-acetyltryptophan	Ac-Trp	C13H12N2O2	228.0898780000		CSID: 1925
+beta.beta.N-trimethyltryptophan	bbMe-NMe-Trp	C14H16N2O	228.1262630000		C1=CC=CC2=C1C(=C[N]2)C(C(C(O)=O)NC)(C)C in CSID: 8158974
+3-hydroxy-2.2.4-trimethyl-7-hydroxydecanoic acid	C10:0-Me(2.2.4)-OH(3.7)	C13H24O3	228.1725450000		C(C(C(C(=O)O)(C)C)O)(CCC(CCC)O)C in CSID: 8184030
+tri-chloro-N-methyl-Leucine	Cl3-NMe-Leu	C7H10Cl3NO	228.9827980000		C(C(O)=O)(NC)CC(C)C(Cl)(Cl)Cl in CSID: 10477275
+thiazolylphenylalanine	Phe-Thz	C12H10N2OS	230.0513840000		C(N)(CC1=CC=CC=C1)C2=NC(=CS2)C(O)=O in CSID: 8593238
+D-2-carboxy-tryptophan	D-COOH-Trp	C12H10N2O3	230.0691420000		C(C(O)=O)(N)CC1=C([N]C2=C1C=CC=C2)C(=O)O in CSID: 7987591
+N-methyl-6-chloro-tryptophan	NMe-Cl-Trp	C12H11ClN2O	234.0559910000		C(C(=O)O)(NC)CC1=C[N]C2=C1C=CC(=C2)Cl in CSID: 8805002
+7-hexadecenoic acid/9-hexadecenoic acid	C16:1(7)/C16:1(9)	C16H28O	236.2140160000		CSID: 4895966/CSID: 4445872
+2.3-dihydroxy-trans4.trans6-tetradecenoic acid/2.6.8-trimethyl-5.7-dihydroxy-trans2.trans8-undecenoic acid	C14:2(t4.t6)-OH(2.3)/C11:2(t2.t8)-Me(2.6.8)-OH(5.7)	C14H22O3	238.1568950000		C(C(C(C=CC=CCCCCCCC)O)O)(O)=O in CSID: 8924310/C(C(=CCC(C(C(C(=CCC)C)O)C)O)C)(O)=O in CSID: 10481263
+hexadecanoic acid	C16:0	C16H30O	238.2296660000		CSID: 960
+beta-methyl-bromophenylalanine	bMe-Br-Phe	C10H10BrNO	238.9945660000		C(C(=O)O)(C(C1=CC=C(C=C1)Br)C)N in CSID: 10475327
+3-amino-pentadecanoic acid	C15:0-NH2(3)	C15H29NO	239.2249150000		CSID: 26283439
+3-hydroxy-13-methyltetradecanoic acid/3-hydroxy-pentadecanoic acid	C14:0-Me(13)-OH(3)/C15:0-OH(3)	C15H28O2	240.2089300000		CSID: 9218624/CSID: 158374
+bromotyrosine/beta-hydroxy-bromophenylalanine	Br-Tyr/OH-Br-Phe	C9H8BrNO2	240.9738310000		CSID: 131083/CSID: 19757850
+beta.beta.N1.N-tetramethyltryptophan	bbNMe-NMe-Trp	C15H18N2O	242.1419130000		C1=CC=CC2=C1C(=C[N]2C)C(C(C(O)=O)NC)(C)C in CSID: 8570259
+3.4-dihydroxy-tetradecanoic acid/ 3-hydroxy-2.2.4-trimethyl-7-methoxydecanoic acid	C14:0-OH(3.4)/C10:0-Me(2.2.4)-OH(3)-OMe(7)	C14H26O3	242.1881950000		CID: 22667431/CSID: 28587148
+3-amino-4-hydroxy-6-methyl-8-phenyl-5.7-octadienoic acid	C8:2(5.7)-Me(6)-OH(4)-NH2(3)-Ph(8)	C15H17NO2	243.1259290000		C(CC(C(C=C(C=CC1=CC=CC=C1)C)O)N)(=O)O in CSID: 10475327
+tri-chloro-2-hydroxy-N-methyl-Leucine	Cl3-2OH-NMe-Leu	C7H10Cl3NO2	244.9777130000		C(C(O)=O)(NC)(CC(C)C(Cl)(Cl)Cl)O in CSID: 10477276
+N-methyl-6-chloro-5-hydroxytryptophan	NMe-Cl-OH-Trp	C12H11ClN2O2	250.0509060000		C(C(=O)O)(NC)CC1=C[N]C2=C1C=C(C(=C2)Cl)O in CSID: 10473575
+2.3-dihydroxy-trans4.trans6-pentadecenoic acid	C15:2(t4.t6)-OH(2.3)	C15H24O3	252.1725450000		C(C(C(C=CC=CCCCCCCCC)O)O)(O)=O in CSID: 4976888
+3-hydroxy-9-hexadecenoic acid	C16:1(9)-OH(3)	C16H28O2	252.2089300000		C(CC(CCCCCC=CCCCCCC)O)(O)=O in: NOR00720
+3-amino-hexadecanoic acid	C16:0-NH2(3)	C16H31NO	253.2405650000		CSID: 24597602
+3-hydroxy-hexadecanoic acid	C16:0-OH(3)	C16H30O2	254.2245800000		CSID: 266538
+D-3-bromo-N-methyl-Tyrosine	D-Br-NMe-Tyr	C10H10BrNO2	254.9894810000		CSID: 2128826
+N1-carboxy-bichomotryptophan	N1-COOH-bhTrp	C14H14N2O3	258.1004420000		C(CC1=C[N](C2=C1C=CC=C2)C(=O)O)CC(C(=O)O)N in CSID: 9968260
+isopyoverdin chromophore/pyoverdin chromophore	ChrI/ChrP	C13H13N3O3	259.0956910000		C1=C(C(=CC2=C1N3C(C(=C2)N)NC(CC3)C(O)=O)O)O in: NOR00163/C1=C(C(=CC2=C1N3C(C(=C2)N)NC(CC3)C(O)=O)O)O in CID: 5289234
+5.6-dihydropyoverdin chromophore	ChrD	C13H15N3O3	261.1113410000		C1=C(C(=CC2=C1N3C(C(N)C2)NCCC3C(O)=O)O)O in: NOR00903
+D-6-chloro-N2-formamidotryptophan	D-Cl-CONH2-Trp	C12H10ClN3O2	263.0461550000		C(C(O)=O)(N)CC1=C[N](C2=C1C=CC(=C2)Cl)C(=O)N in CSID: 8138519
+3-amino-8-phenyl-2.4.5-trihydroxyoct-7-enoic acid	C8:1(7)-OH(2.4.5)-NH2(3)-Ph(8)	C14H17NO4	263.1157580000		CSID: 29330841
+5-bromo-tryptophan	Br-Trp	C11H9BrN2O	263.9898150000		CSID: 87339
+9-octadecenoic acid	C18:1(9)	C18H32O	264.2453160000		CSID: 553123
+8.10-Dimethyl-9-hydroxy-7-methoxytridecadienoic acid	DHMDA	C16H26O3	266.1881950000		C(C(C(CCC)C)O)(C(C=CC=CCC(=O)O)OC)C in CSID: 10479168
+3-amino-14-methyl-hexadecanoic acid/3-amino-15-methyl-hexadecanoic acid	aC17:0-NH2(3)/iC17:0-NH2(3)	C17H33NO	267.2562150000		C(CC(CCCCCCCCCCC(CC)C)N)(O)=O in CSID: 2340866/C(CC(CCCCCCCCCCCC(C)C)N)(O)=O in: NOR00801
+3-hydroxy-14-methyl-hexadecanoic acid/3-hydroxy-15-methyl-hexadecanoic acid	aC17:0-OH(3)/iC17:0-OH(3)	C17H32O2	268.2402300000		C(CC(CCCCCCCCCCC(CC)C)O)(O)=O in: NOR00900/CSID: 141849
+3.4-dihydroxy-hexadecanoic acid	C16:0-OH(3.4)	C16H30O3	270.2194950000		CID: 22348653
+4-propenoyl-2-tyrosylthiazole acid	PTTA	C14H12N2O2S	272.0619480000		C(O)(=O)C=CC1=CSC(=N1)C(N)CC2=CC=C(C=C2)O in CSID: 16738243
+N-methyl-2-Bromo-tryptophan	NMe-Br-Trp	C12H11BrN2O	278.0054650000		C(C(=O)O)(NC)CC1=C([N]C2=C1C=CC=C2)Br in CSID: 8007368
+2-bromo-5-hydroxytryptophan	Br-OH-Trp	C11H9BrN2O2	279.9847300000		CSID: 643874
+3-hydroxy-9-octadecenoic acid	C18:1(9)-OH(3)	C18H32O2	280.2402300000		C(CC(CCCCCC=CCCCCCCCC)O)(O)=O in: NOR00724
+azotobactins chromophore	ChrA	C14H11N3O4	285.0749560000		C1=C(C(=CC2=C1N4C3C(=C2)NC(N3CCC4C(O)=O)=O)O)O in: NOR00208
+O-demethyl-Adda	DMAdda	C19H25NO2	299.1885290000		C(C(C(C=CC(=CC(C(CC1=CC=CC=C1)O)C)C)N)C)(O)=O in: NOR00129
+D-3-iodo-N-methyl-Tyrosine	D-I-NMe-Tyr	C10H10INO2	302.9756110000		C(C(=O)O)(NC)CC1=CC(=C(C=C1)O)I in CSID: 9017332
+actinomycin chromophore	ChrAct	C16H10N2O5	310.0589710000		CSID: 86817
+3-amino-9-methoxy-2.6.8-trimethyl-10-phenyldeca-4.6-dienoic acid	Adda	C20H27NO2	313.2041790000		CSID: 10471100
+3-amino-4-hydroxy-6-methyl-8-(p-bromophenyl)-5.7-octadienoic acid	C8:2(5.7)-Me(6)-OH(4)-NH2(3)-brPh(8)	C15H16BrNO2	321.0364310000		C(CC(C(C=C(C=CC1=CC=C(C=C1)Br)C)O)N)(=O)O in CSID: 10476834
+3-amino-6-methyl-12-phenyl-2.4.5-trihydroxydodeca-7.9.11-trienoic acid	C12:3(7.9.11)-Me(6)-OH(2.4.5)-NH2(3)-Ph(12)	C19H23NO4	329.1627080000		C(C(C(C(C(C(C=CC=CC=CC1=CC=CC=C1)C)O)O)N)O)(O)=O in CSID: 8923613
+3-amino-10-(p-ethoxyphenyl)-2.4.5-trihydroxydeca-7.9-dienoic acid	C10:2(7.9)-OH(2.4.5)-NH2(3)-ePh(10)	C18H23NO5	333.1576230000		CSID: 29330839
+O-Acetyl-O-demethylAdda	ADMAdda	C21H27NO3	341.1990940000		C(C(C(C=CC(=CC(C(CC1=CC=CC=C1)OC(C)=O)C)C)N)C)(O)=O in: NOR00144
+3-amino-6.10-dimethyl-12-phenyl-2.4.5-trihydroxydodeca-7.9.11-trienoic acid	C12:3(7.9.11)-Me(6.10)-OH(2.4.5)-NH2(3)-Ph(12)	C20H25NO4	343.1783580000		C(C(C(C(C(C(C=CC=C(C=CC1=CC=CC=C1)C)C)O)O)N)O)(O)=O in CSID: 10187168
+3-amino-6-methyl-12-(p-methoxyphenyl)-2.4.5-trihydroxydodec-11-enoic acid	C12:1(11)-Me(6)-OH(2.4.5)-NH2(3)-mPhe(11)	C20H29NO5	363.2045730000		CSID: 29330842
+pyoverdin A chromophore derivate	ChrPder	C13H11N3O3	257.0800410000		C1=C(C(=CC2=C1N3C(C(=C2)N)=NC(CC3)C(O)=O)O)O in CSID: 0
+Succinic acid	Suc	C4H4O3	100.0160440000		CSID: 7634
diff --git a/CycloBranch/BrickDatabases/db287_v2.txt b/CycloBranch/BrickDatabases/db287_v2.txt
index 0f1023d..8cdf421 100644
--- a/CycloBranch/BrickDatabases/db287_v2.txt
+++ b/CycloBranch/BrickDatabases/db287_v2.txt
@@ -1,287 +1,287 @@
-Ethanolamine	Eta	C2H5N	43.0421991657	CSID: 13835336
-Glycine	Gly	C2H3NO	57.0214637236	CSID: 730
-pyrrolidone	Pyr	C4H5N	67.0421991657	CSID: 11530
-dehydroalanine	dh-Ala	C3H3NO	69.0214637236	CSID: 110510
-pyruvic acid	Pya	C3H2O2	70.0054793084	CSID: 1031
-butanoic acid	C4:0	C4H6O	70.0418648147	CSID: 259
-DL-Alanine/D-Alanine/beta-Alanine/N-Methyl-Glycine	Ala/D-Ala/bAla/NMe-Gly	C3H5NO	71.0371137878	CSID: 582/CSID: 64234/CSID: 234/CSID: 1057
-Lactic acid/D-lactic acid	Lac/D-Lac	C3H4O2	72.0211293726	CSID: 592/CSID: 55423
-Serinol	Serol	C3H7NO	73.0527638520	CSID: 61591
-2.3-dehydro-2-aminobutyric acid/homoserine lactone/N-Methyl-dehydroalanine/hydroxy pyrrolidone	dhAbu/HseL/NMe-Dha/OH-Pyr	C4H5NO	83.0371137878	CSID: 4952645/CSID: 66194/CSID: 118845/CSID: 134682
-2-hydroxy-3-butenoic acid	C4:1(3)-OH(2)	C4H4O2	84.0211293726	CSID: 141066
-2-methyl-butanoic acid	C4:0-Me(2)	C5H8O	84.0575148789	CSID: 8012
-alpha-formylGlycine	aFo-Gly	C3H3NO2	85.0163783457	CSID: 28
-N-Methyl-L-alanine/N-methyl-beta-alanine/alpha-aminobutyric acid/D-alpha-aminobutyric acid/2-Methylalanine/methyl alaninate	NMe-Ala/NMe-bAla/Abu/D-Abu/Aib/D-3OMe-Ala	C4H7NO	85.0527638520	CSID: 4450824/CSID: 68396/PDB: ABA/PDB: DBB/CSID: 5891/CSID: 99878
-isovalinol/valinol	Ivalol/Valol	C5H11N	85.0891493583	CSID: 8329525/CSID: 71352
-3-hydroxybutanoic acid	C4:0-OH(3)	C4H6O2	86.0367794368	CSID: 428
-2.3-Diaminopropionic acid	Dpr	C3H6N2O	86.0480128251	CSID: 357
-DL-Serine/D-Serine/isoserine	Ser/D-Ser/Iser	C3H5NO2	87.0320284099	CSID: 597/CSID: 64231/CSID: 10793
-Sorbic acid	C6:2(t2.t4)	C6H6O	94.0418648147	CSID: 558605
-methyl-succinimide	Me-Suc	C5H5NO	95.0371137878	CSID: 122158
-proline carboxamid	ProC	C5H8N2	96.0687482672	CSID: 479142
-DL-Proline/D-Proline/2-methylamino-2-dehydrobutyric acid/norcoronamic acid	Pro/D-Pro/2Dh-Mabu/norCMA	C5H7NO	97.0527638520	CSID: 594/CSID: 8640/CSID: 16743754/CSID: 28708240
-3-methylvaleric acid/hexanoic acid	Me-Vaa/C6:0	C6H10O	98.0731649431	CSID: 7469/CSID: 8552
-N-formyl-Alanine/D-N-formyl-Alanine	NFo-Ala/D-NFo-Ala	C4H5NO2	99.0320284099	CSID: 72251/CSID: 72251
-DL-Valine/D-Valine/Isovaline/D-Isovaline/Norvaline/D-Norvaline/2-methyl-3-aminobutanoic acid/N-dimethyl-Alanine/3-amino-pentanoic acid	Val/D-Val/Ival/D-Ival/Nva/D-Nva/Mab/NdMe-Ala/C5:0-NH2(3)	C5H9NO	99.0684139162	CSID: 1148/CSID: 64635/CSID: 85483/PDB: DIV/CSID: 801/CSID: 388660/CSID: 471786/CSID: 9962964/CSID: 11271826
-Leucinol/Isoleucinol	Leuol/Ileol	C6H13N	99.1047994225	CSID: 71362/CSID: 82355
-2-hydroxy-3-epoxy-butanoic acid	C4:0-OH(2)-Ep(3)	C4H4O3	100.0160439947	CSID: 15475591
-Succinic acid	Suc	C4H4O3	100.0160439947	CSID: 7634
-2-hydroxyisovaleric acid/D-2-hydroxyisovalerate	Hiv/D-Hiv	C5H8O2	100.0524295010	CSID: 90190/CID: 5289545
-2.4-diaminobutyric acid/D-2.4-diaminobutyric acid/2.3-diaminobutyric acid/(2S.3S)-2.3-diaminobutyric acid/(2R.3R)-2.3-diaminobutyric acid	Dab/D-Dab/Dbu/L-Dbu/D-Dbu	C4H8N2O	100.0636628893	CSID: 457/CID: 638153/CSID: 4475641/CID: 11768553/PDB: VDL
-dehydro-cysteine	dhCys	C3H3NOS	100.9935344136	CSID: 24784832
-Threonine/D-Threonine/allo-Threonine/D-allo-Threonine/Homoserine/D-Homoserine/N-Methyl-Serine/N-Methyl-D-Serine/4-amino-3-hydroxybutyric acid	Thr/D-Thr/aThr/D-aThr/Hse/D-Hse/NMe-Ser/D-NMe-Ser/OH-4Abu	C4H7NO2	101.0476784741	PDB: THR/PDB: DTH/PDB: ALO/CSID: 81824/CSID: 758/CSID: 2006329/CSID: 481791/PDB: DSE/CSID: 2064
-2.3-dihydroxy-butanoic acid	C4:0-OH(2.3)	C4H6O3	102.0316940589	CSID: 219301
-DL-Cysteine	Cys	C3H5NOS	103.0091844778	CSID: 574
-benzoic acid	Bz	C7H4O	104.0262147505	CSID: 238
-N-methylglutamine	NMe-Gln	C6H10N2	110.0843983314	CSID: 10652941
-4-oxo-proline/pyroglutamic acid	4oxo-Pro/pGlu	C5H5NO2	111.0320284099	CSID: 366185/CSID: 485
-3-Methylproline/4-Methylproline/homoproline/D-homoproline/coronamic acid	3Me-Pro/4Me-Pro/Hpr/D-Hpr/CMA	C6H9NO	111.0684139162	CSID: 10610754/CSID: 312597/CSID: 826/CSID: 643442/CSID: 117751
-keto-Leucine/2-epoxy-hexanoic acid	k-Leu/C6:0-Ep(2)	C6H8O2	112.0524295010	CSID: 69/CSID: 14066572
-Hydroxy-cycloOrnithine/D-Hydroxy-cycloOrnithine	OH-cOrn/D-OH-cOrn	C5H8N2O	112.0636628893	CSID: 13539649/CSID: 13539649
-heptanoic acid/5-methyl-hexanoic acid	C7:0/iC7:0	C7H12O	112.0888150073	CSID: 7803/CID: 12344
-aziridine dicarboxylic acid	Azd	C4H3NO3	113.0112929678	CSID: 11582505
-3-Hydroxyproline/4-Hydroxyproline/D-Hydroxyproline/2-formamidobutanoic acid	3OH-Pro/4OH-Pro/D-4OH-Pro/NFo-D-Abu	C5H7NO2	113.0476784741	CSID: 486216/PDB: HYP/CID: 440014/CSID: 486348
-Leucine/D-Leucine/Isoleucine/D-Isoleucine/allo-Isoleucine/D-allo-Isoleucine/N-Methyl-L-valine/D-N-Methylvaline/3-Methylvaline/D-tert-Leu/2-methyl-3-aminopentanoic acid/D-N-methyl-norvaline	Leu/D-Leu/Ile/D-Ile/aIle/D-aIle/NMe-Val/D-NMe-Val/t-Leu/D-t-Leu/Map/D-NMe-Nva	C6H11NO	113.0840639804	CSID: 834/CSID: 388617/CSID: 769/CSID: 69017/CSID: 89698/CSID: 85019/CSID: 4225/CSID: 4225/CSID: 270637/CID: 6950340/CSID: 11643060/CSID: 10652938
-hydroxyacetyl propionyl/pentanedioic acid	Hap/Pda	C5H6O3	114.0316940589	C(C(C(CO)=O)C)(=O)O in CSID: 10477731/CSID: 723
-DL-Asparagine/D-Asparagine/N1-formyl-2.3-Diaminopropionic acid	Asn/D-Asn/NFo-Dpr	C4H6N2O2	114.0429274472	PDB: ASN/PDB: DSG/C(C(CN)NC=O)(=O)O in CSID: 8873525
-D-Leucic acid (2-hydroxy-4-methylpentanoic acid)/(R)-Leucic acid/3-hydroxyhexanoic acid/2-hydroxy-3-methyl-pentanoic acid/D-2-hydroxy-3-methyl-pentanoic acid	C5:0-Me(4)-OH(2)/4Me-D-Hva/C6:0-OH(3)/Hmp/D-Hmp	C6H10O2	114.0680795652	CSID: 83753/CSID: 388986/CSID: 133518/CSID: 144317/CSID: 144317
-DL-Ornithine/D-Ornithine	Orn/D-Orn	C5H10N2O	114.0793129535	CSID: 380/CSID: 64236
-DL-Aspartic acid/D-Aspartic acid/N-formyl-isoserine	Asp/D-Asp/NFo-Iser	C4H5NO3	115.0269430320	CSID: 411/CSID: 75697/C(C(C(=O)O)O)NC=O in CSID: 8503913
-beta-hydroxyvaline/D-beta-hydroxyvaline/N-Methylthreonine/O-Methylthreonine	bOH-Val/D-bOH-Val/NMe-Thr/OMe-Thr	C5H9NO2	115.0633285383	CSID: 244525/CID: 192763/CSID: 5373925/CSID: 193545
-2.3-dihydroxy-3-methylbutanoic acid/2.4-dihydroxy-3-methylbutanoic acid	iC5:0-OH(2.3)/iC5:0-OH(2.4)	C5H8O3	116.0473441231	CSID: 657/C(C(C(CO)C)O)(=O)O in: NOR00082
-2-Methylcysteine/Methylcysteine	aMe-Cys/NMe-Cys	C4H7NOS	117.0248345420	CSID: 8233116/CSID: 2074082
-4-Hydroxythreonine	4OH-Thr	C4H7NO3	117.0425930962	CSID: 3137512
-2.3.4-trihydroxy-butanoic acid	C4:0-OH(2.3.4)	C4H6O4	118.0266086810	CSID: 388628
-phenylacetic acid	Pha	C8H6O	118.0418648147	CSID: 10181341
-4-Hydroxybenzoic acid	pOH-Bz	C7H4O2	120.0211293726	CSID: 132
-trans2.trans4.trans6-trioctaneic acid	C8:3(t2.t4.t6)	C8H8O	120.0575148789	CSID: 4520024
-hydroxypicolinic acid	Hpa	C6H3NO2	121.0163783457	CSID: 12827
-oct-7-ynoic acid/2.trans4-octenoic acid	C8:0:1(7)/C8:2(2.t4)	C8H10O	122.0731649431	CSID: 4472125/CSID: 4944992
-4-oxo-5-methylproline/4-oxo-homoproline/N-Formyl-Proline	4oxo-5Me-Pro/4oxo-Hpr/NFo-Pro	C6H7NO2	125.0476784741	CSID: 2564339/CSID: 10739339/CSID: 87055
-octanoic acid/6-methylheptanoic acid	C8:0/iC8:0	C8H14O	126.1044650715	CSID: 370/CSID: 81904
-beta-ureido-dehydroAlanine	bU-dAla	C4H5N3O2	127.0381764203	PDB: UAL
-N-formyl-Valine/N-Acetyl-2-aminoisobutyric acid/3-Hydroxy-5-methylproline	NFo-Val/Ac-Aib/3OH-5Me-Pro	C6H9NO2	127.0633285383	CSID: 90479/CSID: 203779/CSID: 3823469
-N-Methyl-Leucine/D-N-methyl-Leucine/N-Methyl-Isoleucine/N-methyl-alloIsoleucine/D-N-methyl-alloIsoleucine/beta-methylisoleucine/homoisoleucine/alpha-ethylnorvaline/Dolavaline/2-methyl-3-aminohexadecanoic acid	NMe-Leu/D-NMe-Leu/NMe-Ile/NMe-aIle/D-NMe-aIle/bMe-Ile/Hil/Et-Nva/Dov/C6:0-Me(2)-NH2(3)	C7H13NO	127.0997140446	CSID: 493595/CSID: 493595/CSID: 487199/CCC(C)C(C(=O)O)NC in: NOR00428/CCC(C)C(C(=O)O)NC in: NOR00428/CSID: 19951406/CSID: 454232/CSID: 452678/CSID: 10731564/CSID: 21378848
-DL-Glutamine/D-Glutamine/N-methylasparagine/beta-methyl-asparagine/D-N2-methyl-asparagine/N1-acetyl-2.3-Diaminopropionic acid	Gln/D-Gln/NMe-Asn/bMe-Asn/D-N2Me-Asn/NAc-Dpr	C5H8N2O2	128.0585775114	PDB: GLN/PDB: DGN/CSID: 311563/CSID: 2284493/CSID: 288387/C(C(CN)NC(C)=O)(=O)O in CSID: 8570696
-3-methoxy-hexanoic acid/3-hydroxy-heptanoic acid	C6:0-OMe(3)/C7:0-OH(3)	C7H12O2	128.0837296294	CSID: 277923/CSID: 2340494
-DL-Lysine/D-Lysine/beta lysine/N-Hydroxy-histamine	Lys/D-Lys/bLys/N-OH-Hta	C6H12N2O	128.0949630177	CSID: 843/CSID: 51793/PDB: KBE/C1(CCCN1)CCNO in CSID: 4589228
-DL-Glutamic acid/D-Glutamic Acid/beta-methyl-aspartic acid/D-beta-methyl-aspartic acid/beta-methoxy-aspartic acid/O-acetyl-Serine	Glu/D-Glu/bMe-Asp/D-bMe-Asp/bOMe-Asp/Ac-Ser	C5H7NO3	129.0425930962	CSID: 591/PDB: DGL/PDB: 2AS/PDB: ACB/CSID: 92764/CSID: 184
-L-acosamine/3-hydroxyleucine/beta-hydroxy-N-Methyl-Valine/gamma-hydroxy-N-Methyl-Valine/L-ristosamine	Aco/3OH-Leu/bOH-NMe-Val/gOH-NMe-Val/Ria	C6H11NO2	129.0789786025	CSID: 370989/CSID: 244507/CSID: 9205156/CID: 12439044/CSID: 370989
-2-hydroxy-3-methyl-butanedioic acid	iC5:0-OH(2)-CA(4)	C5H6O4	130.0266086810	CSID: 485839
-Hydroxyasparagine/D-HydroxyAsparagine	OH-Asn/D-OH-Asn	C4H6N2O3	130.0378420693	CSID: 3670287/CSID: 3670287
-alpha-guanidino Serine	gSer	C3H6N4O2	130.0490754576	C(C(=O)O)(N)(O)NC(=N)N in: NOR00426
-2.3-dihydroxy-3-methylpentanoic acid	aC6:0-OH(2.3)	C6H10O3	130.0629941873	CSID: 7
-N5-hydroxy ornithine/D-N5-HydroxyOrnithine/hydroxy-beta lysine	OH-Orn/D-OH-Orn/OH-bLys	C5H10N2O2	130.0742275756	CSID: 148381/C(CC(C(=O)O)N)CNO in: NOR00205/C(NCC(=O)O)(CCN)O in: NOR00634
-Hydroxyaspartic acid/D-Hydroxyaspartic acid	OH-Asp/D-OH-Asp	C4H5NO4	131.0218576541	CSID: 5232/CSID: 5232
-Methionine/N.S-dimethylcysteine	Met/diMe-Cys	C5H9NOS	131.0404846062	CSID: 853/CSID: 4450935
-arabinose/lyxose	Ara/Lyx	C5H8O4	132.0422587452	CSID: 224/CSID: 831
-L-Olivose	Oli	C6H12O3	132.0786442515	CSID: 164228
-PhenylGlycine/D-PhenylGlycine	Ph-Gly/D-ph-Gly	C8H7NO	133.0527638520	CSID: 3732/PDB: PG9
-phenylalaninol	Pheol	C9H11N	133.0891493583	CSID: 69116
-4-Chloro-Threonine	4Cl-Thr	C4H6ClNO2	135.0087064420	CSID: 111708
-2.3-dihydroxy-4-chloro-butanoic acid	C4:0-OH(2.3)-Cl(4)	C4H5ClO3	135.9927220268	CSID: 25900403
-2.3-dihydroxybenzoic acid	diOH-Bz	C7H4O3	136.0160439947	CSID: 18
-2-methyl-7-octynoic acid/2.trans4-7-methyl-octenoic acid	C8:0:1(7)-Me(2)/iC9:2(2.t4)	C9H12O	136.0888150073	CSID: 24770189/CSID: 10761068
-DL-Histidine	His	C6H7N3O	137.0589118624	CSID: 752
-dehydropyrrolidone	dPyr	C6H6N2O2	138.0429274472	C1(CC(C(=CC(=O)O)N1)N)=O in CSID: 10199318
-acetylproline/2.3-dimethylpyroglutamic acid	Ac-Pro/2Me-3Me-pGlu	C7H9NO2	139.0633285383	CSID: 285677/CSID: 13080150
-5.5-dimethyl-2-oxo-hexanoic acid	C6:0-Me(5.5)-oxo(2)	C8H12O2	140.0837296294	CID: 21197379
-argininal	Argal	C6H12N4	140.1061964060	CSID: 10655329
-Nonanoic acid/d-6-Methyloctanoic acid/7-Methyloctanoic acid	C9:0/aC9:0/iC9:0	C9H16O	140.1201151357	CSID: 7866/CSID: 10015/CSID: 31022
-N-methylchloropyrrole	MCP	C6H4ClNO	140.9981417557	CSID: 7404981
-N-Acetylisovaline/N-Acetylvaline/N-Formylisoleucine/N-Formylleucin/4-Amino-2.2-dimethyl-3-oxopentanoic acid/4-oxovancosamine	Ac-Ival/Ac-Val/NFo-Ile/NFo-Leu/Ibu/4oxo-Van	C7H11NO2	141.0789786025	CSID: 272193/CSID: 198159/CSID: 383482/CSID: 90475/CSID: 29322188/C1(C(C(CC(O1)O)(C)N)=O)C in CSID: 10249894
-N-dimethyl-leucine/N.beta-dimethyl-leucine/O-acetyl-leucinol/N.O-dimethyl-isoleucine	NdMe-Leu/NMe-bMe-Leu/OAc-Leuol/NMe-OMe-Ile	C8H15NO	141.1153641088	CSID: 500040/CID: 15385160/CID: 23037829/CSID: 27194495
-beta-methylglutamine/D-beta-methylglutamine	bMe-Gln/D-bMe-Gln	C6H10N2O2	142.0742275756	CID: 44602399/CSID: 24604116
-3-hydroxy-octanoic acid/2.2-dimethyl-3-hydroxyhexanoic acid/3-hydroxy-2-methyl-heptanoic acid	C8:0-OH(3)/C6:0-Me(2.2)-OH(3)/C7:0-Me(2)-OH(3)	C8H14O2	142.0993796936	CSID: 24791/CSID: 21418738/CSID: 27143447
-3-Methyl-Glutamic acid/Glutamic Acid methyl ester/D-Glutamic Acid methyl ester/D-Glutamic Acid methyl ester/2-Aminoadipic acid	3Me-Glu/MeO-Glu/D-MeO-Glu/MeO-D-Glu/Aad	C6H9NO3	143.0582431604	CSID: 207514/CSID: 66546/CSID: 66546/CSID: 66546/CSID: 456
-L-actinosamine/L-eremosamine/norstatine/Vancosamine/N-methyl-hydroxyisoleucine	Act/Ere/Nst/Van/NMe-OH-Ile	C7H13NO2	143.0946286667	CID: 20377364/CSID: 9542085/CSID: 151726/CSID: 164304/CSID: 24770217
-beta-hydroxyglutamine/D-beta-hydroxy-N2-methyl-asparagine/D-beta-hydroxy-N2-methyl-asparagine	OH-Gln/Me-OH-Asn/D-N2Me-bOH-Asn	C5H8N2O3	144.0534921335	CID: 22592766/CSID: 24604117/C(C(=O)O)(N)C(C(=O)NC)O in: NOR00669
-methoxyaspartic acid	OMe-Asp	C5H7NO4	145.0375077183	C(C(C(C(=O)O)N)=[O]C)(=O)O in: NOR00717
-3.5-hydroxy-4-amino-hexadecanoic acid	C6:0-OH(3.5)-NH2(4)	C6H11NO3	145.0738932246	C(CC(C(C(C)O)N)O)(O)=O in: NOR00444
-L-rhamnose	Rha	C6H10O4	146.0579088094	CSID: 190747
-Methionine-S-oxide	O-Met	C5H9NO2S	147.0353992283	CSID: 824
-Chloro-Isoleucine	Cl-Ile	C6H10ClNO	147.0450919483	C(C(O)=O)(N)C(C(C)Cl)C in CSID: 10269389
-DL-Phenylalanine/D-Phenylalanine/beta-phenylalanine/D-beta-phenylalanine/N-methyl-phenylglycine	Phe/D-Phe/bPhe/D-bPhe/NMe-Ph-Gly	C9H9NO	147.0684139162	CSID: 969/CSID: 64639/CSID: 62403/CSID: 598357/CSID: 198596
-2-hydroxyphenyl-2-oxo-ethanoic acid	Hpoe	C8H4O3	148.0160439947	CSID: 348
-Phenyl-lactate/D-Phenyl-lactate	Ph-Lac/D-Ph-Lac	C9H8O2	148.0524295010	CSID: 3715/CID: 643327
-HydroxyPhenylGlycine/D-HydroxyPhenylGlycine	Hpg/D-Hpg	C8H7NO2	149.0476784741	CSID: 83189/CID: 89853
-2.trans4-8-methyl-noneoic acid	iC10:2(2.t4)	C10H14O	150.1044650715	C(C=CC=CCCC(C)C)(O)=O in CSID: 16736750
-cysteic acid/D-cysteic acid	CysA/D-CysA	C3H5NO4S	150.9939283441	PDB: OCS/PDB: 00C
-D-4-fluoroPhenylGlycin	D-F-ph-Gly	C8H6FNO	151.0433428199	CSID: 88776
-3-amino-2-methyloct-7-ynoic acid	C8:0:1(7)-Me(2)-NH2(3)	C9H13NO	151.0997140446	C(CCCC#C)(C(C(=O)O)C)N in CSID: 8230475
-2-methyl-3-hydroxy-7-octynoic acid	C8:0:1(7)-Me(2)-OH(3)	C9H12O2	152.0837296294	CSID: 9964309
-2-methyl-8-noneic acid	C9:1(8)-Me(2)	C10H16O	152.1201151357	CID: 17824924
-Hydroxyhistidine	OH-His	C6H7N3O2	153.0538264845	CSID: 379547
-N-methyl homo vinylogous Valine	NMe-hv-Val	C9H15NO	153.1153641088	C(C(NC)C(C)C)=C(C(O)=O)C in CSID: 10213622
-capreomycidine/enduracididine/D-enduracididine	Cap/End/D-End	C6H10N4O	154.0854609639	CSID: 3818574/CSID: 24775830/CSID: 24775830
-decanoic acid/isodecanoic acid/7-methylnonanoic acid	C10:0/iC10:0/aC10:0	C10H18O	154.1357651999	CSID: 2863/CID: 111470/CSID: 4471754
-Alanine-thiazole	Ala-Thz	C6H7N2OS	155.0279085472	CSID: 23916434
-N-Acetylisoleucine/N-acetyl-Leucine/O-desmethyldolaproine	NAc-Ile/NAc-Leu/dDap	C8H13NO2	155.0946286667	CSID: 270615/CSID: 1918/C(C1CCCN1)(C(C(=O)O)C)O in CSID: 9938808
-2-Aminononanoic acid	Me-AOA	C9H17NO	155.1310141730	CSID: 198341
-2-carboxyquinoxaline	COOH-Qui	C9H4N2O	156.0323627609	CSID: 87301
-N-formyl-Glutamine	NFo-Gln	C6H8N2O3	156.0534921335	CSID: 2106926
-hydroxyisovalerylpropionyl	Hip	C8H12O3	156.0786442515	CID: 18942657
-3.4-dimethylglutamine	3Me-4Me-Gln	C7H12N2O2	156.0898776398	CSID: 21376706
-DL-Arginine/D-Arginine/L-(+)-Arginine	Arg/D-Arg/L-Arg	C6H12N4O	156.1011110281	PDB: ARG/PDB: DAR/CSID: 6082
-3-hydroxy-4-methyloctanoic acid/3-hydroxy-nonanoic acid/3-hydroxy-isononanoic acid/3-hydroxy-6-methyloctanoic acid	C8:0-Me(4)-OH(3)/C9:0-OH(3)/iC9:0-OH(3)/aC9:0-OH(3)	C9H16O2	156.1150297578	CSID: 17247549/CSID: 33630/CID: 22472006/CSID: 10361823
-N-trimethyl-leucine	NtMe-Leu	C9H18NO	156.1388392051	C(C(=O)O)(CC(C)C)[N](C)(C)C in: NOR00695
-Citrulline/D-Citrulline	Cit/D-Cit	C6H11N3O2	157.0851266129	CSID: 810/CID: 637599
-isostatine/statine	Ist/Sta	C8H15NO2	157.1102787309	CSID: 19578058/CSID: 2632509
-N6-formyl-HydroxyOrnithine/D-formyl-hydroxyOrnithine	Fo-OH-Orn/D-Fo-OH-Orn	C6H10N2O3	158.0691421977	PDB: FHO/PDB: FH7
-alpha-amino-hydroxyadipic acid	Ahad	C6H9NO4	159.0531577825	CID: 22326384
-N-methyl-2.3-dehydrophenylalanine	NMe-dPhe	C10H9NO	159.0684139162	C(C(O)=O)(=CC1=CC=CC=C1)NC in CSID: 4444584
-O-methyl-L-rhamnose	2OMe-Rha	C7H12O4	160.0735588736	CSID: 4352115
-N-Methyl-Phenylalanine/D-N-Methyl-Phenylalanine/3-methylphenylalanine/Homophenylalanine	NMe-Phe/D-NMe-Phe/3Me-Phe/Hph	C10H11NO	161.0840639804	PDB: MEA/PDB: ZAE/PDB: APD/CSID: 92605
-Hexose/L-glucose/D-Glucose	Hexose/Glc/D-Glc	C6H10O5	162.0528234315	CSID: 23139/CSID: 201/PDB: GLC
-N-hydroxy-dehydro-HydroxyPhenylGlycine/D-N-hydroxy-dehydro-HydroxyPhenylGlycine	OH-dHpg/D-OH-dHpg	C8H5NO3	163.0269430320	CID: 20339127/C(C(=O)O)(C1=CC=C(C=C1)O)=NO in: NOR00822
-Methionine sulfone	O2-Met	C5H9NO3S	163.0303138504	CSID: 63154
-phosphinothricin	PT	C5H10NO3P	163.0398297025	CSID: 4630
-Tyrosine/D-Tyrosine/beta-tyrosine/Phenylserine/N-methyl-HydroxyPhenylGlycine	Tyr/D-Tyr/bTyr/Ph-Ser/NMe-Hpg	C9H9NO2	163.0633285383	CSID: 1121/CSID: 64252/CSID: 389285/CSID: 84951/CID: 15118056
-4-hydroxy-D-phenyl-lactate	4OH-D-Ph-Lac	C9H8O3	164.0473441231	CID: 9378
-propenoyl-alanyloxazole acid	PALOA	C8H8N2O2	164.0585775114	C(C=CC1=COC(=N1)C(N)C)(=O)O in CSID: 10477875
-3.4-dichloro-proline	Cl2-Pro	C5H5Cl2NO	164.9748197878	CID: 21295133
-3.5-dihydroxyphenylglycine/D-3.5-dihydroxyphenylglycine	Dhpg/D-Dhpg	C8H7NO3	165.0425930962	PDB: D3P/PDB: D3P
-cyclo alpha-ketoarginine	ck-Arg	C7H10N4O	166.0854609639	C12(C(CCCN1C(=NC2=O)-N)N)O in CSID: 9977717
-2.2-dimethyl-3-hydroxy-7-octynoic acid	C8:0:1(7)-Me(2.2)-OH(3)	C10H14O2	166.0993796936	CSID: 29330001
-2-carboxy-6-hydroxyoctahydroindole	Choi	C9H13NO2	167.0946286667	C1C(NC2C1CCC(C2)O)C(=O)O in CSID: 10480056
-3-Desoxy-Methyl-4-butenyl-4-methyl threonine	3d-NMe-Bmt	C10H17NO	167.1310141730	CC=CCC(C)CC(NC)C(=O)O in CSID: 4953086
-1-methoxy-beta-alanine-thiazole	OMe-bAla-Thz	C7H8N2OS	168.0357335793	C(N)(CC(=O)OC)C1=NC=CS1 in CSID: 26365309
-2.2-dimethyl-3-hydroxy-7-octenoic acid	C8:1(7)-Me(2.2)-OH(3)	C10H16O2	168.1150297578	C(C(C(CCCC=C)O)(C)C)(O)=O in CSID: 8732670
-9-methyldecanoic acid/8-methyldecanoic acid	iC11:0/aC11:0	C11H20O	168.1514152641	CSID: 4471714/CID: 21813
-4-butenyl-4-methyl threonine/Dolaproine	Bmt/Dap	C9H15NO2	169.1102787309	CC=CCC(C)C(C(C(=O)O)N)O in CSID: 4444325/C1C(CCN1)C(C(C(O)=O)C)OC in CSID: 7986684
-5-hydroxy-capreomycidine	5OH-Cap	C6H10N4O2	170.0803755860	C1C(NC(NC1C(C(=O)O)N)=N)O in CSID: 2301596
-hydroxysecbutyl acetyl propionyl	Hysp	C9H14O3	170.0942943157	C(C(C(C(O)C(CC)C)=O)C)(=O)O in CSID: 10477730
-homoarginine	Har	C7H14N4O	170.1167610923	CSID: 8732
-3-hydroxy-decanoic acid/3-hydroxy-2-methyl-nonanoic acid/2.2-dimethyl-3-hydroxy-octanoic acid/2.4-dimethyl-3-hydroxyisooctanoic acid	C10:0-OH(3)/C9:0-Me(2)-OH(3)/C8:0-Me(2.2)-OH(3)/iC8:0-Me(2.4)-OH(3)	C10H18O2	170.1306798220	CSID: 24790/CSID: 9587708/CSID: 8949283/CSID: 25944197
-N-methoxyacetyl-valine	NOMe-Ac-Val	C8H13NO3	171.0895432888	CSID: 11856685
-N-desmethyldolaisoleuine/alpha-hydroxy-6-methyl-3-aminooctanoic acid	dDil/aC9:0-OH(2)-NH2(3)	C9H17NO2	171.1259287951	C(C(N)C(C)CC)(CC(O)=O)OC in CSID: 9938808/C(C(C(CCC(CC)C)N)O)(=O)O in CSID: 10475103
-N-acetyl-HydroxyOrnithine/D-N-acetyl-HydroxyOrnithine	Ac-OH-Orn/D-Ac-OH-Orn	C7H12N2O3	172.0847922619	PDB: AHO/CSID: 3670289
-tryptophanol	Trpol	C11H12N2	172.1000483956	CSID: 10234
-N-methyldichloropyrrole-2-carboxylic acid	MdCP	C6H3Cl2NO	174.9591697236	CSID: 21926880
-beta.beta-dimethyl-Methionine-S-oxide	bbMe2-O-Met	C7H13NO2S	175.0666993567	CSID: 29322228
-alpha-amino-phenyl-valeric acid	Apv	C11H13NO	175.0997140446	CSID: 262061
-Homotyrosine/N-methyltyrosine/beta-hydroxy-N-Methyl-Phenylalanine	Hty/NMe-Tyr/bOH-NMe-Phe	C10H11NO2	177.0789786025	CSID: 3365526/CSID: 453342/CSID: 14028021
-propenoyl-2-aminobutanoyloxazole acid	PAOA	C9H10N2O2	178.0742275756	C(C=CC1=COC(=N1)C(N)CC)(=O)O in CSID: 27026296
-2.4-dimethyl-dec-9-ynoic acid/10-methyl-2.trans4-undecanoic acid	C10:0:1(9)-Me(2.4)/iC12:2(2.t4)	C12H18O	178.1357651999	C(C(CC(CCCCC#C)C)C)(=O)O in CSID: 23076292/C(C=CC=CCCCCC(C)C)(O)=O in CSID: 24677772
-beta-hydroxy-tyrosine/3.4-dihydroxyphenylalanine	bOH-Tyr/diOH-Phe	C9H9NO3	179.0582431604	CSID: 13930867/CSID: 813
-proline-thiazole	Pro-Thz	C8H8N2OS	180.0357335793	C1=CSC(=N1)C2CCC(N2)C(=O)O in CSID: 8971346
-2-methyl-5-dodecenoic acid	C12:1(5)	C12H20O	180.1514152641	CSID: 4471802
-Anticapsin	Aca	C9H11NO3	181.0738932246	CSID: 2796855
-D-homoarginine	D-Har	C7H10N4O2	182.0803755860	CSID: 53295
-vinylogous arginine	v-Arg	C8H14N4O	182.1167610923	C(C(N)CCCNC(=N)N)=CC(=O)O in CSID: 8946030
-dodecanoic acid/isododecanoic acid	C12:0/iC12:0	C12H22O	182.1670653283	CSID: 3756/CID: 75942
-3-chloro-4-hydroxyphenylglycine	Cl-Hpg	C8H6ClNO2	183.0087064420	CSID: 3817439
-N-methyl-butenylthreonine/2-amino-8-oxo-decanoic acid	NMe-Bmt/C10:0-NH2(2)-oxo(8)	C10H17NO2	183.1259287951	CSID: 9944222/CSID: 16281719
-2.3-Dehydro-Tryptophan	dh-Trp	C11H8N2O	184.0636628893	CSID: 7991355
-ureido-4-oxovancosamine	U4oxo-Van	C8H12N2O3	184.0847922619	C1(C2(C(CC(O1)O)(C)NC(N2)=O)O)C in: NOR00711
-alpha-ketoarginine	k-Arg	C7H12N4O2	184.0960256502	C(C(C(CCCNC(=N)N)N)=O)(=O)O in CSID: 10477079
-3-hydroxy-undecanoic acid/3-hydroxy-isoundecanoic acid/3-hydroxy-2-methyl-decanoic acid/3-hydroxy-4-methyl-decanoic acid	C11:0-OH(3)/iC11:0-OH(3)/C10:0-Me(2)-OH(3)/C10:0-Me(4)-OH(3)	C11H20O2	184.1463298862	CSID: 2340495/CC(C)CCCCCC(CC(=O)O)O in: NOR00398/CSID: 13775620/CSID: 28533406
-Dolapyrrolidone	Dpy	C12H11NO	185.0840639804	CSID: 8735462
-Dolaisoleucine/8-hydroxy-2-amino-decanoic acid/9-hydroxy-2-amino-decanoic acid	Dil/C10:0-OH(8)-NH2(2)/C10:0-OH(9)-NH2(2)	C10H19NO2	185.1415788593	C(CC(O)=O)(OC)C(C(C)CC)NC in CSID: 7986684/CSID: 26949211/C(C(N)CCCCCCC(C)O)(=O)O in CSID: 10279723
-DL-Tryptophan/D-Tryptophan	Trp/D-Trp	C11H10N2O	186.0793129535	CSID: 1116/CSID: 8707
-hydrated alpha-ketoarginine	hk-Arg	C7H14N4O2	186.1116757144	C(C(C(CCCN=C(N)N)N)O)(=O)O in CSID: 8946570
-dehydro vinylogous tyrosine	dv-Tyr	C11H9NO2	187.0633285383	C(C(N)=CC1=CC=C(C=C1)O)=CC(=O)O in CSID: 8185737
-3.4-dihydroxyArginine	diOH-Arg	C6H12N4O3	188.0909402723	C(C(C(C(O)=O)N)O)(CN=C(N)N)O in CSID: 8801410
-vinylogous tyrosine/N-acetylphenylalanine	v-Tyr/Ac-Phe	C11H11NO2	189.0789786025	C(C(N)CC1=CC=C(C=C1)O)=CC(=O)O in CSID: 10477079/CSID: 1923
-kynurenine/D-kynurenine	Kyn/D-Kyn	C10H10N2O2	190.0742275756	CSID: 823/CID: 1152206
-coronafacic acid	CFA	C12H14O2	190.0993796936	CSID: 13300082
-N-methyl-4-methylamino-phenylalanine/N.O-dimethyl-tyrosinecarboxamid	NMe-MeA-Phe/NMe-OMe-TyrC	C11H14N2O	190.1106130819	CID: 21137790/CID: 19003692
-alpha-amino-hydroxyphenyl-valeric acid/N-methyl-homotyrosine/3-methyl-homotyrosine/ethylene inserted tyrosine/N.O-dimethyl-tyrosine/D-N.O-dimethyl-tyrosine	Ahv/NMe-Hty/3Me-Hty/e-Tyr/NMe-OMe-Tyr/D-NMe-OMe-Tyr	C11H13NO2	191.0946286667	C(C(=O)O)(CCCC1=CC=C(C=C1)O)N in CSID: 142959/C1=CC(=CC=C1CCC(C(=O)O)NC)O in CSID: 10477716/C1=CC(=CC=C1CC(C(C(=O)O)N)C)O in: NOR00265/C(C(N)CC1=CC=C(C=C1)O)CC(=O)O in CSID: 9977717/CID: 18925327/CID: 18925327
-10-methyl-2.trans4-dodecenoic acid	aC13:2(2.t4)	C13H20O	192.1514152641	C(C=CC=CCCCCC(CC)C)(O)=O in CSID: 24665012
-di-chloro-N-methyl-dehydroLeucine	Cl2-NMe-dhLeu	C7H9Cl2NO	193.0061199162	C(C(O)=O)(NC)=CC(C)C(Cl)Cl in CSID: 8701761
-beta-methoxy-tyrosine	bOMe-Tyr	C10H11NO3	193.0738932246	CSID: 16174140
-O-sulfate-2-hydroxy-3-methylpentanoic acid	OSu-Hmp	C6H10O5S	194.0248941215	C(C(C(CC)C)O[S](=O)(=O)O)(=O)O in CSID: 10477875
-methyloxazoline-isoleucine	MeOx-Ile	C11H18N2O	194.1419132103	C(N)(C(C)CC)C1=NC(C(C1)C)C(=O)O in CSID: 10477991
-11-methyl-3-dodecenoic acid/10-methyl-3-dodecenoic acid	iC13:1(3)/aC13:1(3)	C13H22O	194.1670653283	C(CC=CCCCCCCC(C)C)(O)=O in: NOR00296/C(CC=CCCCCCC(CC)C)(O)=O in: NOR00767
-di-chloro-N-methyl-Leucine	Cl2-NMe-Leu	C7H11Cl2NO	195.0217699804	C(C(O)=O)(NC)CC(C)C(Cl)Cl in CSID: 8773801
-3-hydroxy-5-dodecenoic acid/9-oxo-2.4-dimethyldecanoic acid/8-hydroxy-2.4.6-trimethyl-4-nonenoic acid	C12:1(5)-OH(3)/C10:0-Me(2.4)-oxo(9)/C9:1(4)-Me(2.4.6)-OH(8)	C12H20O2	196.1463298862	CSID: 10761118/C(C(CC(CCCCC(C)=O)C)C)(=O)O in CSID: 8946480/C(C(CC(=CC(CC(C)O)C)C)C)(O)=O in CSID: 8007368
-11-methyldodecanoic acid/10-methyldodecanoic acid	iC13:0/aC13:0	C13H24O	196.1827153925	CID: 33002/CSID: 2282934
-chloro-tyrosine	Cl-Tyr	C9H8ClNO2	197.0243565062	CSID: 106510
-2-amino-9.10-epoxi-8-oxodecanoic acid	C10:0-NH2(2)-Ep(9)-oxo(8)	C10H15NO3	197.1051933530	CSID: 11345228
-4-butenyl-4-methyl-N.4-methyl threonine	Me2-Bmt	C11H19NO2	197.1415788593	CSID: 4450325
-3-hydroxy-dodecanoic acid/3-hydroxy-isododecanoic acid/3-hydroxy-2-methyl-undecanoic acid	C12:0-OH(3)/iC12:0-OH(3)/C11:0-Me(2)-OH(3)	C12H22O2	198.1619799504	CSID: 85026/CID: 15089799/CSID: 13775586
-9-hydroxy-2-amino-8-oxo-decanoic acid	C10:0-OH(9)-NH2(2)-oxo(8)	C10H17NO3	199.1208434172	CSID: 25942012
-N-acetyl-N6-formyl-N6-hydroxyOrnithine	NAc-Fo-OH-Orn	C8H12N2O4	200.0797068840	C(C(=O)O)(NC(C)=O)CCCN(O)C=O in CSID: 3294
-N1-methyl-tryptophan	1Me-Trp	C12H12N2O	200.0949630177	CSID: 88584
-5-hydroxytryptophan/phototryptophan	OH-Trp/pTrp	C11H10N2O2	202.0742275756	CSID: 141/CID: 10331043
-N-methyl-4-dimethylamino-phenylalanine	NMe-Me2A-Phe	C12H16N2O	204.1262631461	CSID: 27594543
-vinylogous hydroxy tyrosine	v-OH-Tyr	C11H11NO3	205.0738932246	C(C(N)CC1=CC(=C(C=C1)O)O)=CC(=O)O in CSID: 9204437
-alpha-amino-methoxyphenyl-valeric acid	Amv	C12H15NO2	205.1102787309	CSID: 9681632
-N-Methyl-Lanthionine	NMe-Lan	C6H10N2O4S	206.0361275098	C(SCC(C(=O)O)N)C(C(O)=O)NO in: NOR00149
-3-nitrotyrosine	3NO2-Tyr	C9H8N2O4	208.0484067556	CSID: 205676
-7-tetradecenoic acid/12-methyl-3-tridecenoic acid	C14:1(7)/iC14:1(3)	C14H24O	208.1827153925	CSID: 10722652/PDB: LNG
-D-PhosphateAsparagine	D-PO-Asn	C4H7N2O6P	210.0041724777	C(C(C(C(O)=O)N)O[P](O)(=O)O)(=O)N in: NOR00025
-propenoyl-O-methylserinylthiazole acid	PMST	C9H10N2O2S	210.0462982656	C(C=CC1=CSC(=N1)C(N)COC)(=O)O in CSID: 8503913
-5-oxo-8-hydroxy-2.4.6-trimethyl-4-nonaneic acid	C9:1(Me4)-Me(2.4.6)-OH(8)-Oxo(5)	C12H18O3	210.1255944441	C(C(CC(C(C(CC(C)O)C)=O)=C)C)(O)=O in CSID: 8434247
-tetradecanoic acid/12-methyl-tridecanoic acid	C14:0/iC14:0	C14H26O	210.1983654567	PDB: MYR/CID: 520298
-Chloro-N-methyl-tyrosine/D-3-chloro-N-methyl-Tyrosine	Cl-NMe-Tyr/D-Cl-NMe-Tyr	C10H10ClNO2	211.0400065704	PDB: CNT/C(C(=O)O)(NC)CC1=CC(=C(C=C1)O)Cl in: NOR00614
-3-amino-tridecanoic acid	C13:0-NH2(3)	C13H25NO	211.1936144298	CSID: 26283438
-3-hydroxy-tridecanoic acid/3-hydroxy-isotridecanoic acid/3-hydroxy-10-methyl-dodecanoic acid	C13:0-OH(3)/iC13:0-OH(3)/aC13:0-OH(3)	C13H24O2	212.1776300146	CSID: 4472174/CID: 15089800/C(CC(CCCCCCC(CC)C)O)(O)=O in: NOR00857
-beta-hydroxy-chloro-tyrosine	bOH-Cl-Tyr	C9H8ClNO3	213.0192711283	CSID: 25938524
-3-amino-6-hydroxy-2-piperidone	Ahp	C9H14N2O4	214.0953569482	CSID: 25058696
-N-methyl-5-hydroxytryptophan/methoxytryptophan	NMe-OH-Trp/OMe-Trp	C12H12N2O2	216.0898776398	C(C(=O)O)(NC)CC1=C[N]C2=C1C=C(C=C2)O in CSID: 10476796/O(C(=O)[C@@H](N([H])[H])CC1=C[N](C2=CC=CC=C12)OC)[H] in CSID: 5293532
-2.6-diamino-7-hydroxyazelaic acid	Daz	C9H16N2O4	216.1110070124	CSID: 391749
-4-amino-7-guanidino-2.3-dihydroxyheptanoic acid	Agdha	C8H16N4O3	216.1222404007	CSID: 21377788
-3.5-dichloro-4-hydroxyphenylglycine	Cl2-Hpg	C8H5Cl2NO2	216.9697344099	CSID: 9804791
-DHP-methyloxazolinyl group	DMOG	C11H9NO4	219.0531577825	CSID: 12721
-N-methoxyacetyl-D-phenylalanine	NOMe-Ac-D-Phe	C12H13NO3	219.0895432888	CSID: 11859621
-D-6'-chloro-tryptophan	D-Cl-Trp	C11H9ClN2O	220.0403409214	C(C(=O)O)(N)CC1=NC2=C(C1)C=CC(=C2)Cl in CSID: 8094776
-dihydroxyphenylthiazol group	DHPT	C10H7NO3S	221.0146637862	CSID: 23110909
-12-methyl-3-tetradecenoic acid	aC15:1(3)	C15H26O	222.1983654567	C(CC=CCCCCCCCC(CC)C)(O)=O in: NOR00768
-2.3-dihydroxy-2.6.8-trimethyldeca-(4Z.6E)-dienoic acid/2.3-dihydroxy-trans4.trans6-tridecenoic acid	aC11:2(4.6)-Me(2.6)-OH(2.3)/C13:2(t4.t6)-OH(2.3)	C13H20O3	224.1412445083	C(C(C(C=CC(=CC(CC)C)C)O)(O)C)(O)=O in CSID: 4977118/C(C(C(C=CC=CCCCCCC)O)O)(O)=O in CSID: 4976886
-12-methyltetradecanoic acid	aC15:0	C15H28O	224.2140155209	CSID: 20368
-bromophenylalanine	Br-Phe	C9H8BrNO	224.9789158841	CSID: 77275
-3-amino-tetradecanoic acid/3-amino-isotetradecanoic acid	C14:0-NH2(3)/iC14:0-NH2(3)	C14H27NO	225.2092644940	CSID: 15571256/CID: 22471993
-3-hydroxy-tetradecanoic acid/3-hydroxy-12-methyl-tridecanoic acid	C14:0-OH(3)/iC14:0-OH(3)	C14H26O2	226.1932800788	CSID: 15252/CID: 22471995
-tri-chloro-N-methyl-dehydroLeucine	Cl3-NMe-dhLeu	C7H8Cl3NO	226.9671478841	C(C(O)=O)(NC)=CC(C)C(Cl)(Cl)Cl in CSID: 10477276
-N-acetyltryptophan	Ac-Trp	C13H12N2O2	228.0898776398	CSID: 1925
-beta.beta.N-trimethyltryptophan	bbMe-NMe-Trp	C14H16N2O	228.1262631461	C1=CC=CC2=C1C(=C[N]2)C(C(C(O)=O)NC)(C)C in CSID: 8158974
-3-hydroxy-2.2.4-trimethyl-7-hydroxydecanoic acid	C10:0-Me(2.2.4)-OH(3.7)	C13H24O3	228.1725446367	C(C(C(C(=O)O)(C)C)O)(CCC(CCC)O)C in CSID: 8184030
-tri-chloro-N-methyl-Leucine	Cl3-NMe-Leu	C7H10Cl3NO	228.9827979483	C(C(O)=O)(NC)CC(C)C(Cl)(Cl)Cl in CSID: 10477275
-thiazolylphenylalanine	Phe-Thz	C12H10N2OS	230.0513836435	C(N)(CC1=CC=CC=C1)C2=NC(=CS2)C(O)=O in CSID: 8593238
-D-2-carboxy-tryptophan	D-COOH-Trp	C12H10N2O3	230.0691421977	C(C(O)=O)(N)CC1=C([N]C2=C1C=CC=C2)C(=O)O in CSID: 7987591
-N-methyl-6-chloro-tryptophan	NMe-Cl-Trp	C12H11ClN2O	234.0559909856	C(C(=O)O)(NC)CC1=C[N]C2=C1C=CC(=C2)Cl in CSID: 8805002
-7-hexadecenoic acid/9-hexadecenoic acid	C16:1(7)/C16:1(9)	C16H28O	236.2140155209	CSID: 4895966/CSID: 4445872
-2.3-dihydroxy-trans4.trans6-tetradecenoic acid/2.6.8-trimethyl-5.7-dihydroxy-trans2.trans8-undecenoic acid	C14:2(t4.t6)-OH(2.3)/C11:2(t2.t8)-Me(2.6.8)-OH(5.7)	C14H22O3	238.1568945725	C(C(C(C=CC=CCCCCCCC)O)O)(O)=O in CSID: 8924310/C(C(=CCC(C(C(C(=CCC)C)O)C)O)C)(O)=O in CSID: 10481263
-hexadecanoic acid	C16:0	C16H30O	238.2296655851	CSID: 960
-beta-methyl-bromophenylalanine	bMe-Br-Phe	C10H10BrNO	238.9945659483	C(C(=O)O)(C(C1=CC=C(C=C1)Br)C)N in CSID: 10475327
-3-amino-pentadecanoic acid/3-amino-isopentadecanoic acid/3-amino-12-methyl-tetradecanoic acid	C15:0-NH2(3)/iC15:0-NH2(3)/aC15:0-NH2(3)	C15H29NO	239.2249145582	CSID: 26283439/C(CC(CCCCCCCCCC(C)C)N)(O)=O in: NOR00784/C(CC(CCCCCCCCC(CC)C)N)(O)=O in: NOR00785
-3-hydroxy-13-methyltetradecanoic acid/3-hydroxy-pentadecanoic acid/3-hydroxy-isopentadecanoic acid/3-hydroxy-12-methyl-tetradecanoic acid	C14:0-Me(13)-OH(3)/C15:0-OH(3)/iC15:0-OH(3)/aC15:0-OH(3)	C15H28O2	240.2089301430	CSID: 9218624/CSID: 158374/CSID: 9218624/C(CC(CCCCCCCCC(CC)C)O)(O)=O in: NOR00211
-bromotyrosine/beta-hydroxy-bromophenylalanine	Br-Tyr/bOH-Br-Phe	C9H8BrNO2	240.9738305062	CSID: 131083/CSID: 19757850
-beta.beta.N1.N-tetramethyltryptophan	bbNMe-NMe-Trp	C15H18N2O	242.1419132103	C1=CC=CC2=C1C(=C[N]2C)C(C(C(O)=O)NC)(C)C in CSID: 8570259
-3.4-dihydroxy-tetradecanoic acid/ 3-hydroxy-2.2.4-trimethyl-7-methoxydecanoic acid	C14:0-OH(3.4)/C10:0-Me(2.2.4)-OH(3)-OMe(7)	C14H26O3	242.1881947009	CID: 22667431/CSID: 28587148
-3-amino-4-hydroxy-6-methyl-8-phenyl-5.7-octadienoic acid	C8:2(5.7)-Me(6)-OH(4)-NH2(3)-Ph(8)	C15H17NO2	243.1259287951	C(CC(C(C=C(C=CC1=CC=CC=C1)C)O)N)(=O)O in CSID: 10475327
-tri-chloro-2-hydroxy-N-methyl-Leucine/tri-chloro-5-hydroxy-N-methyl-Leucine	Cl3-2OH-NMe-Leu/Cl3-5OH-NMe-Leu	C7H10Cl3NO2	244.9777125704	C(C(O)=O)(NC)(CC(C)C(Cl)(Cl)Cl)O in CSID: 10477276/C(C(O)=O)(NC)CC(CO)C(Cl)(Cl)Cl in: NOR00511
-N-methyl-6-chloro-5-hydroxytryptophan	NMe-Cl-OH-Trp	C12H11ClN2O2	250.0509056077	C(C(=O)O)(NC)CC1=C[N]C2=C1C=C(C(=C2)Cl)O in CSID: 10473575
-2.3-dihydroxy-trans4.trans6-pentadecenoic acid	C15:2(t4.t6)-OH(2.3)	C15H24O3	252.1725446367	C(C(C(C=CC=CCCCCCCCC)O)O)(O)=O in CSID: 4976888
-3-hydroxy-9-hexadecenoic acid	C16:1(9)-OH(3)	C16H28O2	252.2089301430	C(CC(CCCCCC=CCCCCCC)O)(O)=O in: NOR00720
-3-amino-hexadecanoic acid/3-amino-isohexadecanoic acid	C16:0-NH2(3)/iC16:0-NH2(3)	C16H31NO	253.2405646224	CSID: 24597602/C(CC(CCCCCCCCCCC(C)C)N)(O)=O in: NOR00793
-3-hydroxy-hexadecanoic acid/3-hydroxy-isohexadecanoic acid	C16:0-OH(3)/iC16:0-OH(3)	C16H30O2	254.2245802072	CSID: 266538/C(CC(CCCCCCCCCCC(C)C)O)(O)=O in: NOR00897
-D-3-bromo-N-methyl-Tyrosine	D-Br-NMe-Tyr	C10H10BrNO2	254.9894805704	CSID: 2128826
-pyoverdin Pa A chromophore	ChrPaA	C13H11N3O3	257.0800412350	C1=C(C(=CC2=C1N3C(C(=C2)N)=NC(CC3)C(O)=O)O)O in CSID: 0
-N1-carboxy-bichomotryptophan	N1-COOH-bhTrp	C14H14N2O3	258.1004423261	C(CC1=C[N](C2=C1C=CC=C2)C(=O)O)CC(C(=O)O)N in CSID: 9968260
-isopyoverdin chromophore/pyoverdin chromophore	ChrI/ChrP	C13H13N3O3	259.0956912992	C1=C(C(=CC2=C1N3C(C(=C2)N)NC(CC3)C(O)=O)O)O in: NOR00163/C1=C(C(=CC2=C1N3C(C(=C2)N)NC(CC3)C(O)=O)O)O in CID: 5289234
-5.6-dihydropyoverdin chromophore	ChrD	C13H15N3O3	261.1113413634	C1=C(C(=CC2=C1N3C(C(N)C2)NCCC3C(O)=O)O)O in: NOR00903
-D-6-chloro-N2-formamidotryptophan	D-Cl-CONH2-Trp	C12H10ClN3O2	263.0461545808	C(C(O)=O)(N)CC1=C[N](C2=C1C=CC(=C2)Cl)C(=O)N in CSID: 8138519
-3-amino-8-phenyl-2.4.5-trihydroxyoct-7-enoic acid	C8:1(7)-OH(2.4.5)-NH2(3)-Ph(8)	C14H17NO4	263.1157580393	CSID: 29330841
-5-bromo-tryptophan	Br-Trp	C11H9BrN2O	263.9898149214	CSID: 87339
-9-octadecenoic acid	C18:1(9)	C18H32O	264.2453156493	CSID: 553123
-8.10-Dimethyl-9-hydroxy-7-methoxytridecadienoic acid	DHMDA	C16H26O3	266.1881947009	C(C(C(CCC)C)O)(C(C=CC=CCC(=O)O)OC)C in CSID: 10479168
-3-amino-14-methyl-hexadecanoic acid/3-amino-15-methyl-hexadecanoic acid	aC17:0-NH2(3)/iC17:0-NH2(3)	C17H33NO	267.2562146866	C(CC(CCCCCCCCCCC(CC)C)N)(O)=O in CSID: 2340866/C(CC(CCCCCCCCCCCC(C)C)N)(O)=O in: NOR00801
-3-hydroxy-14-methyl-hexadecanoic acid/3-hydroxy-15-methyl-hexadecanoic acid	aC17:0-OH(3)/iC17:0-OH(3)	C17H32O2	268.2402302714	C(CC(CCCCCCCCCCC(CC)C)O)(O)=O in: NOR00900/CSID: 141849
-3.4-dihydroxy-hexadecanoic acid	C16:0-OH(3.4)	C16H30O3	270.2194948293	CID: 22348653
-4-propenoyl-2-tyrosylthiazole acid	PTTA	C14H12N2O2S	272.0619483298	C(O)(=O)C=CC1=CSC(=N1)C(N)CC2=CC=C(C=C2)O in CSID: 16738243
-N-methyl-2-Bromo-tryptophan	NMe-Br-Trp	C12H11BrN2O	278.0054649856	C(C(=O)O)(NC)CC1=C([N]C2=C1C=CC=C2)Br in CSID: 8007368
-2-bromo-5-hydroxytryptophan	Br-OH-Trp	C11H9BrN2O2	279.9847295435	CSID: 643874
-3-hydroxy-9-octadecenoic acid	C18:1(9)-OH(3)	C18H32O2	280.2402302714	C(CC(CCCCCC=CCCCCCCCC)O)(O)=O in: NOR00724
-azotobactins chromophore	ChrA	C14H11N3O4	285.0749558571	C1=C(C(=CC2=C1N4C3C(=C2)NC(N3CCC4C(O)=O)=O)O)O in: NOR00208
-O-demethyl-Adda	DMAdda	C19H25NO2	299.1885290519	C(C(C(C=CC(=CC(C(CC1=CC=CC=C1)O)C)C)N)C)(O)=O in: NOR00129
-D-3-iodo-N-methyl-Tyrosine	D-I-NMe-Tyr	C10H10INO2	302.9756105704	C(C(=O)O)(NC)CC1=CC(=C(C=C1)O)I in CSID: 9017332
-actinomycin chromophore	ChrAct	C16H10N2O5	310.0589714419	CSID: 86817
-3-amino-9-methoxy-2.6.8-trimethyl-10-phenyldeca-4.6-dienoic acid	Adda	C20H27NO2	313.2041791161	CSID: 10471100
-3-amino-4-hydroxy-6-methyl-8-(p-bromophenyl)-5.7-octadienoic acid	C8:2(5.7)-Me(6)-OH(4)-NH2(3)-brPh(8)	C15H16BrNO2	321.0364307630	C(CC(C(C=C(C=CC1=CC=C(C=C1)Br)C)O)N)(=O)O in CSID: 10476834
-3-amino-6-methyl-12-phenyl-2.4.5-trihydroxydodeca-7.9.11-trienoic acid	C12:3(7.9.11)-Me(6)-OH(2.4.5)-NH2(3)-Ph(12)	C19H23NO4	329.1627082319	C(C(C(C(C(C(C=CC=CC=CC1=CC=CC=C1)C)O)O)N)O)(O)=O in CSID: 8923613
-3-amino-10-(p-ethoxyphenyl)-2.4.5-trihydroxydeca-7.9-dienoic acid	C10:2(7.9)-OH(2.4.5)-NH2(3)-ePh(10)	C18H23NO5	333.1576228540	CSID: 29330839
-O-Acetyl-O-demethylAdda	ADMAdda	C21H27NO3	341.1990937382	C(C(C(C=CC(=CC(C(CC1=CC=CC=C1)OC(C)=O)C)C)N)C)(O)=O in: NOR00144
-3-amino-6.10-dimethyl-12-phenyl-2.4.5-trihydroxydodeca-7.9.11-trienoic acid	C12:3(7.9.11)-Me(6.10)-OH(2.4.5)-NH2(3)-Ph(12)	C20H25NO4	343.1783582961	C(C(C(C(C(C(C=CC=C(C=CC1=CC=CC=C1)C)C)O)O)N)O)(O)=O in CSID: 10187168
-3-amino-6-methyl-12-(p-methoxyphenyl)-2.4.5-trihydroxydodec-11-enoic acid	C12:1(11)-Me(6)-OH(2.4.5)-NH2(3)-mPhe(11)	C20H29NO5	363.2045730466	CSID: 29330842
+Ethanolamine	Eta	C2H5N	43.0421990000		CSID: 13835336
+Glycine	Gly	C2H3NO	57.0214640000		CSID: 730
+pyrrolidone	Pyr	C4H5N	67.0421990000		CSID: 11530
+dehydroalanine	dh-Ala	C3H3NO	69.0214640000		CSID: 110510
+pyruvic acid	Pya	C3H2O2	70.0054790000		CSID: 1031
+butanoic acid	C4:0	C4H6O	70.0418650000		CSID: 259
+DL-Alanine/D-Alanine/beta-Alanine/N-Methyl-Glycine	Ala/D-Ala/bAla/NMe-Gly	C3H5NO	71.0371140000		CSID: 582/CSID: 64234/CSID: 234/CSID: 1057
+Lactic acid/D-lactic acid	Lac/D-Lac	C3H4O2	72.0211290000		CSID: 592/CSID: 55423
+Serinol	Serol	C3H7NO	73.0527640000		CSID: 61591
+2.3-dehydro-2-aminobutyric acid/homoserine lactone/N-Methyl-dehydroalanine/hydroxy pyrrolidone	dhAbu/HseL/NMe-Dha/OH-Pyr	C4H5NO	83.0371140000		CSID: 4952645/CSID: 66194/CSID: 118845/CSID: 134682
+2-hydroxy-3-butenoic acid	C4:1(3)-OH(2)	C4H4O2	84.0211290000		CSID: 141066
+2-methyl-butanoic acid	C4:0-Me(2)	C5H8O	84.0575150000		CSID: 8012
+alpha-formylGlycine	aFo-Gly	C3H3NO2	85.0163780000		CSID: 28
+N-Methyl-L-alanine/N-methyl-beta-alanine/alpha-aminobutyric acid/D-alpha-aminobutyric acid/2-Methylalanine/methyl alaninate	NMe-Ala/NMe-bAla/Abu/D-Abu/Aib/D-3OMe-Ala	C4H7NO	85.0527640000		CSID: 4450824/CSID: 68396/PDB: ABA/PDB: DBB/CSID: 5891/CSID: 99878
+isovalinol/valinol	Ivalol/Valol	C5H11N	85.0891490000		CSID: 8329525/CSID: 71352
+3-hydroxybutanoic acid	C4:0-OH(3)	C4H6O2	86.0367790000		CSID: 428
+2.3-Diaminopropionic acid	Dpr	C3H6N2O	86.0480130000		CSID: 357
+DL-Serine/D-Serine/isoserine	Ser/D-Ser/Iser	C3H5NO2	87.0320280000		CSID: 597/CSID: 64231/CSID: 10793
+Sorbic acid	C6:2(t2.t4)	C6H6O	94.0418650000		CSID: 558605
+methyl-succinimide	Me-Suc	C5H5NO	95.0371140000		CSID: 122158
+proline carboxamid	ProC	C5H8N2	96.0687480000		CSID: 479142
+DL-Proline/D-Proline/2-methylamino-2-dehydrobutyric acid/norcoronamic acid	Pro/D-Pro/2Dh-Mabu/norCMA	C5H7NO	97.0527640000		CSID: 594/CSID: 8640/CSID: 16743754/CSID: 28708240
+3-methylvaleric acid/hexanoic acid	Me-Vaa/C6:0	C6H10O	98.0731650000		CSID: 7469/CSID: 8552
+N-formyl-Alanine/D-N-formyl-Alanine	NFo-Ala/D-NFo-Ala	C4H5NO2	99.0320280000		CSID: 72251/CSID: 72251
+DL-Valine/D-Valine/Isovaline/D-Isovaline/Norvaline/D-Norvaline/2-methyl-3-aminobutanoic acid/N-dimethyl-Alanine/3-amino-pentanoic acid	Val/D-Val/Ival/D-Ival/Nva/D-Nva/Mab/NdMe-Ala/C5:0-NH2(3)	C5H9NO	99.0684140000		CSID: 1148/CSID: 64635/CSID: 85483/PDB: DIV/CSID: 801/CSID: 388660/CSID: 471786/CSID: 9962964/CSID: 11271826
+Leucinol/Isoleucinol	Leuol/Ileol	C6H13N	99.1047990000		CSID: 71362/CSID: 82355
+2-hydroxy-3-epoxy-butanoic acid	C4:0-OH(2)-Ep(3)	C4H4O3	100.0160440000		CSID: 15475591
+Succinic acid	Suc	C4H4O3	100.0160440000		CSID: 7634
+2-hydroxyisovaleric acid/D-2-hydroxyisovalerate	Hiv/D-Hiv	C5H8O2	100.0524300000		CSID: 90190/CID: 5289545
+2.4-diaminobutyric acid/D-2.4-diaminobutyric acid/2.3-diaminobutyric acid/(2S.3S)-2.3-diaminobutyric acid/(2R.3R)-2.3-diaminobutyric acid	Dab/D-Dab/Dbu/L-Dbu/D-Dbu	C4H8N2O	100.0636630000		CSID: 457/CID: 638153/CSID: 4475641/CID: 11768553/PDB: VDL
+dehydro-cysteine	dhCys	C3H3NOS	100.9935340000		CSID: 24784832
+Threonine/D-Threonine/allo-Threonine/D-allo-Threonine/Homoserine/D-Homoserine/N-Methyl-Serine/N-Methyl-D-Serine/4-amino-3-hydroxybutyric acid	Thr/D-Thr/aThr/D-aThr/Hse/D-Hse/NMe-Ser/D-NMe-Ser/OH-4Abu	C4H7NO2	101.0476780000		PDB: THR/PDB: DTH/PDB: ALO/CSID: 81824/CSID: 758/CSID: 2006329/CSID: 481791/PDB: DSE/CSID: 2064
+2.3-dihydroxy-butanoic acid	C4:0-OH(2.3)	C4H6O3	102.0316940000		CSID: 219301
+DL-Cysteine	Cys	C3H5NOS	103.0091840000		CSID: 574
+benzoic acid	Bz	C7H4O	104.0262150000		CSID: 238
+N-methylglutamine	NMe-Gln	C6H10N2	110.0843980000		CSID: 10652941
+4-oxo-proline/pyroglutamic acid	4oxo-Pro/pGlu	C5H5NO2	111.0320280000		CSID: 366185/CSID: 485
+3-Methylproline/4-Methylproline/homoproline/D-homoproline/coronamic acid	3Me-Pro/4Me-Pro/Hpr/D-Hpr/CMA	C6H9NO	111.0684140000		CSID: 10610754/CSID: 312597/CSID: 826/CSID: 643442/CSID: 117751
+keto-Leucine/2-epoxy-hexanoic acid	k-Leu/C6:0-Ep(2)	C6H8O2	112.0524300000		CSID: 69/CSID: 14066572
+Hydroxy-cycloOrnithine/D-Hydroxy-cycloOrnithine	OH-cOrn/D-OH-cOrn	C5H8N2O	112.0636630000		CSID: 13539649/CSID: 13539649
+heptanoic acid/5-methyl-hexanoic acid	C7:0/iC7:0	C7H12O	112.0888150000		CSID: 7803/CID: 12344
+aziridine dicarboxylic acid	Azd	C4H3NO3	113.0112930000		CSID: 11582505
+3-Hydroxyproline/4-Hydroxyproline/D-Hydroxyproline/2-formamidobutanoic acid	3OH-Pro/4OH-Pro/D-4OH-Pro/NFo-D-Abu	C5H7NO2	113.0476780000		CSID: 486216/PDB: HYP/CID: 440014/CSID: 486348
+Leucine/D-Leucine/Isoleucine/D-Isoleucine/allo-Isoleucine/D-allo-Isoleucine/N-Methyl-L-valine/D-N-Methylvaline/3-Methylvaline/D-tert-Leu/2-methyl-3-aminopentanoic acid/D-N-methyl-norvaline	Leu/D-Leu/Ile/D-Ile/aIle/D-aIle/NMe-Val/D-NMe-Val/t-Leu/D-t-Leu/Map/D-NMe-Nva	C6H11NO	113.0840640000		CSID: 834/CSID: 388617/CSID: 769/CSID: 69017/CSID: 89698/CSID: 85019/CSID: 4225/CSID: 4225/CSID: 270637/CID: 6950340/CSID: 11643060/CSID: 10652938
+hydroxyacetyl propionyl/pentanedioic acid	Hap/Pda	C5H6O3	114.0316940000		C(C(C(CO)=O)C)(=O)O in CSID: 10477731/CSID: 723
+DL-Asparagine/D-Asparagine/N1-formyl-2.3-Diaminopropionic acid	Asn/D-Asn/NFo-Dpr	C4H6N2O2	114.0429270000		PDB: ASN/PDB: DSG/C(C(CN)NC=O)(=O)O in CSID: 8873525
+D-Leucic acid (2-hydroxy-4-methylpentanoic acid)/(R)-Leucic acid/3-hydroxyhexanoic acid/2-hydroxy-3-methyl-pentanoic acid/D-2-hydroxy-3-methyl-pentanoic acid	C5:0-Me(4)-OH(2)/4Me-D-Hva/C6:0-OH(3)/Hmp/D-Hmp	C6H10O2	114.0680800000		CSID: 83753/CSID: 388986/CSID: 133518/CSID: 144317/CSID: 144317
+DL-Ornithine/D-Ornithine	Orn/D-Orn	C5H10N2O	114.0793130000		CSID: 380/CSID: 64236
+DL-Aspartic acid/D-Aspartic acid/N-formyl-isoserine	Asp/D-Asp/NFo-Iser	C4H5NO3	115.0269430000		CSID: 411/CSID: 75697/C(C(C(=O)O)O)NC=O in CSID: 8503913
+beta-hydroxyvaline/D-beta-hydroxyvaline/N-Methylthreonine/O-Methylthreonine	bOH-Val/D-bOH-Val/NMe-Thr/OMe-Thr	C5H9NO2	115.0633290000		CSID: 244525/CID: 192763/CSID: 5373925/CSID: 193545
+2.3-dihydroxy-3-methylbutanoic acid/2.4-dihydroxy-3-methylbutanoic acid	iC5:0-OH(2.3)/iC5:0-OH(2.4)	C5H8O3	116.0473440000		CSID: 657/C(C(C(CO)C)O)(=O)O in: NOR00082
+2-Methylcysteine/Methylcysteine	aMe-Cys/NMe-Cys	C4H7NOS	117.0248350000		CSID: 8233116/CSID: 2074082
+4-Hydroxythreonine	4OH-Thr	C4H7NO3	117.0425930000		CSID: 3137512
+2.3.4-trihydroxy-butanoic acid	C4:0-OH(2.3.4)	C4H6O4	118.0266090000		CSID: 388628
+phenylacetic acid	Pha	C8H6O	118.0418650000		CSID: 10181341
+4-Hydroxybenzoic acid	pOH-Bz	C7H4O2	120.0211290000		CSID: 132
+trans2.trans4.trans6-trioctaneic acid	C8:3(t2.t4.t6)	C8H8O	120.0575150000		CSID: 4520024
+hydroxypicolinic acid	Hpa	C6H3NO2	121.0163780000		CSID: 12827
+oct-7-ynoic acid/2.trans4-octenoic acid	C8:0:1(7)/C8:2(2.t4)	C8H10O	122.0731650000		CSID: 4472125/CSID: 4944992
+4-oxo-5-methylproline/4-oxo-homoproline/N-Formyl-Proline	4oxo-5Me-Pro/4oxo-Hpr/NFo-Pro	C6H7NO2	125.0476780000		CSID: 2564339/CSID: 10739339/CSID: 87055
+octanoic acid/6-methylheptanoic acid	C8:0/iC8:0	C8H14O	126.1044650000		CSID: 370/CSID: 81904
+beta-ureido-dehydroAlanine	bU-dAla	C4H5N3O2	127.0381760000		PDB: UAL
+N-formyl-Valine/N-Acetyl-2-aminoisobutyric acid/3-Hydroxy-5-methylproline	NFo-Val/Ac-Aib/3OH-5Me-Pro	C6H9NO2	127.0633290000		CSID: 90479/CSID: 203779/CSID: 3823469
+N-Methyl-Leucine/D-N-methyl-Leucine/N-Methyl-Isoleucine/N-methyl-alloIsoleucine/D-N-methyl-alloIsoleucine/beta-methylisoleucine/homoisoleucine/alpha-ethylnorvaline/Dolavaline/2-methyl-3-aminohexadecanoic acid	NMe-Leu/D-NMe-Leu/NMe-Ile/NMe-aIle/D-NMe-aIle/bMe-Ile/Hil/Et-Nva/Dov/C6:0-Me(2)-NH2(3)	C7H13NO	127.0997140000		CSID: 493595/CSID: 493595/CSID: 487199/CCC(C)C(C(=O)O)NC in: NOR00428/CCC(C)C(C(=O)O)NC in: NOR00428/CSID: 19951406/CSID: 454232/CSID: 452678/CSID: 10731564/CSID: 21378848
+DL-Glutamine/D-Glutamine/N-methylasparagine/beta-methyl-asparagine/D-N2-methyl-asparagine/N1-acetyl-2.3-Diaminopropionic acid	Gln/D-Gln/NMe-Asn/bMe-Asn/D-N2Me-Asn/NAc-Dpr	C5H8N2O2	128.0585780000		PDB: GLN/PDB: DGN/CSID: 311563/CSID: 2284493/CSID: 288387/C(C(CN)NC(C)=O)(=O)O in CSID: 8570696
+3-methoxy-hexanoic acid/3-hydroxy-heptanoic acid	C6:0-OMe(3)/C7:0-OH(3)	C7H12O2	128.0837300000		CSID: 277923/CSID: 2340494
+DL-Lysine/D-Lysine/beta lysine/N-Hydroxy-histamine	Lys/D-Lys/bLys/N-OH-Hta	C6H12N2O	128.0949630000		CSID: 843/CSID: 51793/PDB: KBE/C1(CCCN1)CCNO in CSID: 4589228
+DL-Glutamic acid/D-Glutamic Acid/beta-methyl-aspartic acid/D-beta-methyl-aspartic acid/beta-methoxy-aspartic acid/O-acetyl-Serine	Glu/D-Glu/bMe-Asp/D-bMe-Asp/bOMe-Asp/Ac-Ser	C5H7NO3	129.0425930000		CSID: 591/PDB: DGL/PDB: 2AS/PDB: ACB/CSID: 92764/CSID: 184
+L-acosamine/3-hydroxyleucine/beta-hydroxy-N-Methyl-Valine/gamma-hydroxy-N-Methyl-Valine/L-ristosamine	Aco/3OH-Leu/bOH-NMe-Val/gOH-NMe-Val/Ria	C6H11NO2	129.0789790000		CSID: 370989/CSID: 244507/CSID: 9205156/CID: 12439044/CSID: 370989
+2-hydroxy-3-methyl-butanedioic acid	iC5:0-OH(2)-CA(4)	C5H6O4	130.0266090000		CSID: 485839
+Hydroxyasparagine/D-HydroxyAsparagine	OH-Asn/D-OH-Asn	C4H6N2O3	130.0378420000		CSID: 3670287/CSID: 3670287
+alpha-guanidino Serine	gSer	C3H6N4O2	130.0490750000		C(C(=O)O)(N)(O)NC(=N)N in: NOR00426
+2.3-dihydroxy-3-methylpentanoic acid	aC6:0-OH(2.3)	C6H10O3	130.0629940000		CSID: 7
+N5-hydroxy ornithine/D-N5-HydroxyOrnithine/hydroxy-beta lysine	OH-Orn/D-OH-Orn/OH-bLys	C5H10N2O2	130.0742280000		CSID: 148381/C(CC(C(=O)O)N)CNO in: NOR00205/C(NCC(=O)O)(CCN)O in: NOR00634
+Hydroxyaspartic acid/D-Hydroxyaspartic acid	OH-Asp/D-OH-Asp	C4H5NO4	131.0218580000		CSID: 5232/CSID: 5232
+Methionine/N.S-dimethylcysteine	Met/diMe-Cys	C5H9NOS	131.0404850000		CSID: 853/CSID: 4450935
+arabinose/lyxose	Ara/Lyx	C5H8O4	132.0422590000		CSID: 224/CSID: 831
+L-Olivose	Oli	C6H12O3	132.0786440000		CSID: 164228
+PhenylGlycine/D-PhenylGlycine	Ph-Gly/D-ph-Gly	C8H7NO	133.0527640000		CSID: 3732/PDB: PG9
+phenylalaninol	Pheol	C9H11N	133.0891490000		CSID: 69116
+4-Chloro-Threonine	4Cl-Thr	C4H6ClNO2	135.0087060000		CSID: 111708
+2.3-dihydroxy-4-chloro-butanoic acid	C4:0-OH(2.3)-Cl(4)	C4H5ClO3	135.9927220000		CSID: 25900403
+2.3-dihydroxybenzoic acid	diOH-Bz	C7H4O3	136.0160440000		CSID: 18
+2-methyl-7-octynoic acid/2.trans4-7-methyl-octenoic acid	C8:0:1(7)-Me(2)/iC9:2(2.t4)	C9H12O	136.0888150000		CSID: 24770189/CSID: 10761068
+DL-Histidine	His	C6H7N3O	137.0589120000		CSID: 752
+dehydropyrrolidone	dPyr	C6H6N2O2	138.0429270000		C1(CC(C(=CC(=O)O)N1)N)=O in CSID: 10199318
+acetylproline/2.3-dimethylpyroglutamic acid	Ac-Pro/2Me-3Me-pGlu	C7H9NO2	139.0633290000		CSID: 285677/CSID: 13080150
+5.5-dimethyl-2-oxo-hexanoic acid	C6:0-Me(5.5)-oxo(2)	C8H12O2	140.0837300000		CID: 21197379
+argininal	Argal	C6H12N4	140.1061960000		CSID: 10655329
+Nonanoic acid/d-6-Methyloctanoic acid/7-Methyloctanoic acid	C9:0/aC9:0/iC9:0	C9H16O	140.1201150000		CSID: 7866/CSID: 10015/CSID: 31022
+N-methylchloropyrrole	MCP	C6H4ClNO	140.9981420000		CSID: 7404981
+N-Acetylisovaline/N-Acetylvaline/N-Formylisoleucine/N-Formylleucin/4-Amino-2.2-dimethyl-3-oxopentanoic acid/4-oxovancosamine	Ac-Ival/Ac-Val/NFo-Ile/NFo-Leu/Ibu/4oxo-Van	C7H11NO2	141.0789790000		CSID: 272193/CSID: 198159/CSID: 383482/CSID: 90475/CSID: 29322188/C1(C(C(CC(O1)O)(C)N)=O)C in CSID: 10249894
+N-dimethyl-leucine/N.beta-dimethyl-leucine/O-acetyl-leucinol/N.O-dimethyl-isoleucine	NdMe-Leu/NMe-bMe-Leu/OAc-Leuol/NMe-OMe-Ile	C8H15NO	141.1153640000		CSID: 500040/CID: 15385160/CID: 23037829/CSID: 27194495
+beta-methylglutamine/D-beta-methylglutamine	bMe-Gln/D-bMe-Gln	C6H10N2O2	142.0742280000		CID: 44602399/CSID: 24604116
+3-hydroxy-octanoic acid/2.2-dimethyl-3-hydroxyhexanoic acid/3-hydroxy-2-methyl-heptanoic acid	C8:0-OH(3)/C6:0-Me(2.2)-OH(3)/C7:0-Me(2)-OH(3)	C8H14O2	142.0993800000		CSID: 24791/CSID: 21418738/CSID: 27143447
+3-Methyl-Glutamic acid/Glutamic Acid methyl ester/D-Glutamic Acid methyl ester/D-Glutamic Acid methyl ester/2-Aminoadipic acid	3Me-Glu/MeO-Glu/D-MeO-Glu/MeO-D-Glu/Aad	C6H9NO3	143.0582430000		CSID: 207514/CSID: 66546/CSID: 66546/CSID: 66546/CSID: 456
+L-actinosamine/L-eremosamine/norstatine/Vancosamine/N-methyl-hydroxyisoleucine	Act/Ere/Nst/Van/NMe-OH-Ile	C7H13NO2	143.0946290000		CID: 20377364/CSID: 9542085/CSID: 151726/CSID: 164304/CSID: 24770217
+beta-hydroxyglutamine/D-beta-hydroxy-N2-methyl-asparagine/D-beta-hydroxy-N2-methyl-asparagine	OH-Gln/Me-OH-Asn/D-N2Me-bOH-Asn	C5H8N2O3	144.0534920000		CID: 22592766/CSID: 24604117/C(C(=O)O)(N)C(C(=O)NC)O in: NOR00669
+methoxyaspartic acid	OMe-Asp	C5H7NO4	145.0375080000		C(C(C(C(=O)O)N)=[O]C)(=O)O in: NOR00717
+3.5-hydroxy-4-amino-hexadecanoic acid	C6:0-OH(3.5)-NH2(4)	C6H11NO3	145.0738930000		C(CC(C(C(C)O)N)O)(O)=O in: NOR00444
+L-rhamnose	Rha	C6H10O4	146.0579090000		CSID: 190747
+Methionine-S-oxide	O-Met	C5H9NO2S	147.0353990000		CSID: 824
+Chloro-Isoleucine	Cl-Ile	C6H10ClNO	147.0450920000		C(C(O)=O)(N)C(C(C)Cl)C in CSID: 10269389
+DL-Phenylalanine/D-Phenylalanine/beta-phenylalanine/D-beta-phenylalanine/N-methyl-phenylglycine	Phe/D-Phe/bPhe/D-bPhe/NMe-Ph-Gly	C9H9NO	147.0684140000		CSID: 969/CSID: 64639/CSID: 62403/CSID: 598357/CSID: 198596
+2-hydroxyphenyl-2-oxo-ethanoic acid	Hpoe	C8H4O3	148.0160440000		CSID: 348
+Phenyl-lactate/D-Phenyl-lactate	Ph-Lac/D-Ph-Lac	C9H8O2	148.0524300000		CSID: 3715/CID: 643327
+HydroxyPhenylGlycine/D-HydroxyPhenylGlycine	Hpg/D-Hpg	C8H7NO2	149.0476780000		CSID: 83189/CID: 89853
+2.trans4-8-methyl-noneoic acid	iC10:2(2.t4)	C10H14O	150.1044650000		C(C=CC=CCCC(C)C)(O)=O in CSID: 16736750
+cysteic acid/D-cysteic acid	CysA/D-CysA	C3H5NO4S	150.9939280000		PDB: OCS/PDB: 00C
+D-4-fluoroPhenylGlycin	D-F-ph-Gly	C8H6FNO	151.0433430000		CSID: 88776
+3-amino-2-methyloct-7-ynoic acid	C8:0:1(7)-Me(2)-NH2(3)	C9H13NO	151.0997140000		C(CCCC#C)(C(C(=O)O)C)N in CSID: 8230475
+2-methyl-3-hydroxy-7-octynoic acid	C8:0:1(7)-Me(2)-OH(3)	C9H12O2	152.0837300000		CSID: 9964309
+2-methyl-8-noneic acid	C9:1(8)-Me(2)	C10H16O	152.1201150000		CID: 17824924
+Hydroxyhistidine	OH-His	C6H7N3O2	153.0538260000		CSID: 379547
+N-methyl homo vinylogous Valine	NMe-hv-Val	C9H15NO	153.1153640000		C(C(NC)C(C)C)=C(C(O)=O)C in CSID: 10213622
+capreomycidine/enduracididine/D-enduracididine	Cap/End/D-End	C6H10N4O	154.0854610000		CSID: 3818574/CSID: 24775830/CSID: 24775830
+decanoic acid/isodecanoic acid/7-methylnonanoic acid	C10:0/iC10:0/aC10:0	C10H18O	154.1357650000		CSID: 2863/CID: 111470/CSID: 4471754
+Alanine-thiazole	Ala-Thz	C6H7N2OS	155.0279090000		CSID: 23916434
+N-Acetylisoleucine/N-acetyl-Leucine/O-desmethyldolaproine	NAc-Ile/NAc-Leu/dDap	C8H13NO2	155.0946290000		CSID: 270615/CSID: 1918/C(C1CCCN1)(C(C(=O)O)C)O in CSID: 9938808
+2-Aminononanoic acid	Me-AOA	C9H17NO	155.1310140000		CSID: 198341
+2-carboxyquinoxaline	COOH-Qui	C9H4N2O	156.0323630000		CSID: 87301
+N-formyl-Glutamine	NFo-Gln	C6H8N2O3	156.0534920000		CSID: 2106926
+hydroxyisovalerylpropionyl	Hip	C8H12O3	156.0786440000		CID: 18942657
+3.4-dimethylglutamine	3Me-4Me-Gln	C7H12N2O2	156.0898780000		CSID: 21376706
+DL-Arginine/D-Arginine/L-(+)-Arginine	Arg/D-Arg/L-Arg	C6H12N4O	156.1011110000		PDB: ARG/PDB: DAR/CSID: 6082
+3-hydroxy-4-methyloctanoic acid/3-hydroxy-nonanoic acid/3-hydroxy-isononanoic acid/3-hydroxy-6-methyloctanoic acid	C8:0-Me(4)-OH(3)/C9:0-OH(3)/iC9:0-OH(3)/aC9:0-OH(3)	C9H16O2	156.1150300000		CSID: 17247549/CSID: 33630/CID: 22472006/CSID: 10361823
+N-trimethyl-leucine	NtMe-Leu	C9H18NO	156.1388390000		C(C(=O)O)(CC(C)C)[N](C)(C)C in: NOR00695
+Citrulline/D-Citrulline	Cit/D-Cit	C6H11N3O2	157.0851270000		CSID: 810/CID: 637599
+isostatine/statine	Ist/Sta	C8H15NO2	157.1102790000		CSID: 19578058/CSID: 2632509
+N6-formyl-HydroxyOrnithine/D-formyl-hydroxyOrnithine	Fo-OH-Orn/D-Fo-OH-Orn	C6H10N2O3	158.0691420000		PDB: FHO/PDB: FH7
+alpha-amino-hydroxyadipic acid	Ahad	C6H9NO4	159.0531580000		CID: 22326384
+N-methyl-2.3-dehydrophenylalanine	NMe-dPhe	C10H9NO	159.0684140000		C(C(O)=O)(=CC1=CC=CC=C1)NC in CSID: 4444584
+O-methyl-L-rhamnose	2OMe-Rha	C7H12O4	160.0735590000		CSID: 4352115
+N-Methyl-Phenylalanine/D-N-Methyl-Phenylalanine/3-methylphenylalanine/Homophenylalanine	NMe-Phe/D-NMe-Phe/3Me-Phe/Hph	C10H11NO	161.0840640000		PDB: MEA/PDB: ZAE/PDB: APD/CSID: 92605
+Hexose/L-glucose/D-Glucose	Hexose/Glc/D-Glc	C6H10O5	162.0528230000		CSID: 23139/CSID: 201/PDB: GLC
+N-hydroxy-dehydro-HydroxyPhenylGlycine/D-N-hydroxy-dehydro-HydroxyPhenylGlycine	OH-dHpg/D-OH-dHpg	C8H5NO3	163.0269430000		CID: 20339127/C(C(=O)O)(C1=CC=C(C=C1)O)=NO in: NOR00822
+Methionine sulfone	O2-Met	C5H9NO3S	163.0303140000		CSID: 63154
+phosphinothricin	PT	C5H10NO3P	163.0398300000		CSID: 4630
+Tyrosine/D-Tyrosine/beta-tyrosine/Phenylserine/N-methyl-HydroxyPhenylGlycine	Tyr/D-Tyr/bTyr/Ph-Ser/NMe-Hpg	C9H9NO2	163.0633290000		CSID: 1121/CSID: 64252/CSID: 389285/CSID: 84951/CID: 15118056
+4-hydroxy-D-phenyl-lactate	4OH-D-Ph-Lac	C9H8O3	164.0473440000		CID: 9378
+propenoyl-alanyloxazole acid	PALOA	C8H8N2O2	164.0585780000		C(C=CC1=COC(=N1)C(N)C)(=O)O in CSID: 10477875
+3.4-dichloro-proline	Cl2-Pro	C5H5Cl2NO	164.9748200000		CID: 21295133
+3.5-dihydroxyphenylglycine/D-3.5-dihydroxyphenylglycine	Dhpg/D-Dhpg	C8H7NO3	165.0425930000		PDB: D3P/PDB: D3P
+cyclo alpha-ketoarginine	ck-Arg	C7H10N4O	166.0854610000		C12(C(CCCN1C(=NC2=O)-N)N)O in CSID: 9977717
+2.2-dimethyl-3-hydroxy-7-octynoic acid	C8:0:1(7)-Me(2.2)-OH(3)	C10H14O2	166.0993800000		CSID: 29330001
+2-carboxy-6-hydroxyoctahydroindole	Choi	C9H13NO2	167.0946290000		C1C(NC2C1CCC(C2)O)C(=O)O in CSID: 10480056
+3-Desoxy-Methyl-4-butenyl-4-methyl threonine	3d-NMe-Bmt	C10H17NO	167.1310140000		CC=CCC(C)CC(NC)C(=O)O in CSID: 4953086
+1-methoxy-beta-alanine-thiazole	OMe-bAla-Thz	C7H8N2OS	168.0357340000		C(N)(CC(=O)OC)C1=NC=CS1 in CSID: 26365309
+2.2-dimethyl-3-hydroxy-7-octenoic acid	C8:1(7)-Me(2.2)-OH(3)	C10H16O2	168.1150300000		C(C(C(CCCC=C)O)(C)C)(O)=O in CSID: 8732670
+9-methyldecanoic acid/8-methyldecanoic acid	iC11:0/aC11:0	C11H20O	168.1514150000		CSID: 4471714/CID: 21813
+4-butenyl-4-methyl threonine/Dolaproine	Bmt/Dap	C9H15NO2	169.1102790000		CC=CCC(C)C(C(C(=O)O)N)O in CSID: 4444325/C1C(CCN1)C(C(C(O)=O)C)OC in CSID: 7986684
+5-hydroxy-capreomycidine	5OH-Cap	C6H10N4O2	170.0803760000		C1C(NC(NC1C(C(=O)O)N)=N)O in CSID: 2301596
+hydroxysecbutyl acetyl propionyl	Hysp	C9H14O3	170.0942940000		C(C(C(C(O)C(CC)C)=O)C)(=O)O in CSID: 10477730
+homoarginine	Har	C7H14N4O	170.1167610000		CSID: 8732
+3-hydroxy-decanoic acid/3-hydroxy-2-methyl-nonanoic acid/2.2-dimethyl-3-hydroxy-octanoic acid/2.4-dimethyl-3-hydroxyisooctanoic acid	C10:0-OH(3)/C9:0-Me(2)-OH(3)/C8:0-Me(2.2)-OH(3)/iC8:0-Me(2.4)-OH(3)	C10H18O2	170.1306800000		CSID: 24790/CSID: 9587708/CSID: 8949283/CSID: 25944197
+N-methoxyacetyl-valine	NOMe-Ac-Val	C8H13NO3	171.0895430000		CSID: 11856685
+N-desmethyldolaisoleuine/alpha-hydroxy-6-methyl-3-aminooctanoic acid	dDil/aC9:0-OH(2)-NH2(3)	C9H17NO2	171.1259290000		C(C(N)C(C)CC)(CC(O)=O)OC in CSID: 9938808/C(C(C(CCC(CC)C)N)O)(=O)O in CSID: 10475103
+N-acetyl-HydroxyOrnithine/D-N-acetyl-HydroxyOrnithine	Ac-OH-Orn/D-Ac-OH-Orn	C7H12N2O3	172.0847920000		PDB: AHO/CSID: 3670289
+tryptophanol	Trpol	C11H12N2	172.1000480000		CSID: 10234
+N-methyldichloropyrrole-2-carboxylic acid	MdCP	C6H3Cl2NO	174.9591700000		CSID: 21926880
+beta.beta-dimethyl-Methionine-S-oxide	bbMe2-O-Met	C7H13NO2S	175.0666990000		CSID: 29322228
+alpha-amino-phenyl-valeric acid	Apv	C11H13NO	175.0997140000		CSID: 262061
+Homotyrosine/N-methyltyrosine/beta-hydroxy-N-Methyl-Phenylalanine	Hty/NMe-Tyr/bOH-NMe-Phe	C10H11NO2	177.0789790000		CSID: 3365526/CSID: 453342/CSID: 14028021
+propenoyl-2-aminobutanoyloxazole acid	PAOA	C9H10N2O2	178.0742280000		C(C=CC1=COC(=N1)C(N)CC)(=O)O in CSID: 27026296
+2.4-dimethyl-dec-9-ynoic acid/10-methyl-2.trans4-undecanoic acid	C10:0:1(9)-Me(2.4)/iC12:2(2.t4)	C12H18O	178.1357650000		C(C(CC(CCCCC#C)C)C)(=O)O in CSID: 23076292/C(C=CC=CCCCCC(C)C)(O)=O in CSID: 24677772
+beta-hydroxy-tyrosine/3.4-dihydroxyphenylalanine	bOH-Tyr/diOH-Phe	C9H9NO3	179.0582430000		CSID: 13930867/CSID: 813
+proline-thiazole	Pro-Thz	C8H8N2OS	180.0357340000		C1=CSC(=N1)C2CCC(N2)C(=O)O in CSID: 8971346
+2-methyl-5-dodecenoic acid	C12:1(5)	C12H20O	180.1514150000		CSID: 4471802
+Anticapsin	Aca	C9H11NO3	181.0738930000		CSID: 2796855
+D-homoarginine	D-Har	C7H10N4O2	182.0803760000		CSID: 53295
+vinylogous arginine	v-Arg	C8H14N4O	182.1167610000		C(C(N)CCCNC(=N)N)=CC(=O)O in CSID: 8946030
+dodecanoic acid/isododecanoic acid	C12:0/iC12:0	C12H22O	182.1670650000		CSID: 3756/CID: 75942
+3-chloro-4-hydroxyphenylglycine	Cl-Hpg	C8H6ClNO2	183.0087060000		CSID: 3817439
+N-methyl-butenylthreonine/2-amino-8-oxo-decanoic acid	NMe-Bmt/C10:0-NH2(2)-oxo(8)	C10H17NO2	183.1259290000		CSID: 9944222/CSID: 16281719
+2.3-Dehydro-Tryptophan	dh-Trp	C11H8N2O	184.0636630000		CSID: 7991355
+ureido-4-oxovancosamine	U4oxo-Van	C8H12N2O3	184.0847920000		C1(C2(C(CC(O1)O)(C)NC(N2)=O)O)C in: NOR00711
+alpha-ketoarginine	k-Arg	C7H12N4O2	184.0960260000		C(C(C(CCCNC(=N)N)N)=O)(=O)O in CSID: 10477079
+3-hydroxy-undecanoic acid/3-hydroxy-isoundecanoic acid/3-hydroxy-2-methyl-decanoic acid/3-hydroxy-4-methyl-decanoic acid	C11:0-OH(3)/iC11:0-OH(3)/C10:0-Me(2)-OH(3)/C10:0-Me(4)-OH(3)	C11H20O2	184.1463300000		CSID: 2340495/CC(C)CCCCCC(CC(=O)O)O in: NOR00398/CSID: 13775620/CSID: 28533406
+Dolapyrrolidone	Dpy	C12H11NO	185.0840640000		CSID: 8735462
+Dolaisoleucine/8-hydroxy-2-amino-decanoic acid/9-hydroxy-2-amino-decanoic acid	Dil/C10:0-OH(8)-NH2(2)/C10:0-OH(9)-NH2(2)	C10H19NO2	185.1415790000		C(CC(O)=O)(OC)C(C(C)CC)NC in CSID: 7986684/CSID: 26949211/C(C(N)CCCCCCC(C)O)(=O)O in CSID: 10279723
+DL-Tryptophan/D-Tryptophan	Trp/D-Trp	C11H10N2O	186.0793130000		CSID: 1116/CSID: 8707
+hydrated alpha-ketoarginine	hk-Arg	C7H14N4O2	186.1116760000		C(C(C(CCCN=C(N)N)N)O)(=O)O in CSID: 8946570
+dehydro vinylogous tyrosine	dv-Tyr	C11H9NO2	187.0633290000		C(C(N)=CC1=CC=C(C=C1)O)=CC(=O)O in CSID: 8185737
+3.4-dihydroxyArginine	diOH-Arg	C6H12N4O3	188.0909400000		C(C(C(C(O)=O)N)O)(CN=C(N)N)O in CSID: 8801410
+vinylogous tyrosine/N-acetylphenylalanine	v-Tyr/Ac-Phe	C11H11NO2	189.0789790000		C(C(N)CC1=CC=C(C=C1)O)=CC(=O)O in CSID: 10477079/CSID: 1923
+kynurenine/D-kynurenine	Kyn/D-Kyn	C10H10N2O2	190.0742280000		CSID: 823/CID: 1152206
+coronafacic acid	CFA	C12H14O2	190.0993800000		CSID: 13300082
+N-methyl-4-methylamino-phenylalanine/N.O-dimethyl-tyrosinecarboxamid	NMe-MeA-Phe/NMe-OMe-TyrC	C11H14N2O	190.1106130000		CID: 21137790/CID: 19003692
+alpha-amino-hydroxyphenyl-valeric acid/N-methyl-homotyrosine/3-methyl-homotyrosine/ethylene inserted tyrosine/N.O-dimethyl-tyrosine/D-N.O-dimethyl-tyrosine	Ahv/NMe-Hty/3Me-Hty/e-Tyr/NMe-OMe-Tyr/D-NMe-OMe-Tyr	C11H13NO2	191.0946290000		C(C(=O)O)(CCCC1=CC=C(C=C1)O)N in CSID: 142959/C1=CC(=CC=C1CCC(C(=O)O)NC)O in CSID: 10477716/C1=CC(=CC=C1CC(C(C(=O)O)N)C)O in: NOR00265/C(C(N)CC1=CC=C(C=C1)O)CC(=O)O in CSID: 9977717/CID: 18925327/CID: 18925327
+10-methyl-2.trans4-dodecenoic acid	aC13:2(2.t4)	C13H20O	192.1514150000		C(C=CC=CCCCCC(CC)C)(O)=O in CSID: 24665012
+di-chloro-N-methyl-dehydroLeucine	Cl2-NMe-dhLeu	C7H9Cl2NO	193.0061200000		C(C(O)=O)(NC)=CC(C)C(Cl)Cl in CSID: 8701761
+beta-methoxy-tyrosine	bOMe-Tyr	C10H11NO3	193.0738930000		CSID: 16174140
+O-sulfate-2-hydroxy-3-methylpentanoic acid	OSu-Hmp	C6H10O5S	194.0248940000		C(C(C(CC)C)O[S](=O)(=O)O)(=O)O in CSID: 10477875
+methyloxazoline-isoleucine	MeOx-Ile	C11H18N2O	194.1419130000		C(N)(C(C)CC)C1=NC(C(C1)C)C(=O)O in CSID: 10477991
+11-methyl-3-dodecenoic acid/10-methyl-3-dodecenoic acid	iC13:1(3)/aC13:1(3)	C13H22O	194.1670650000		C(CC=CCCCCCCC(C)C)(O)=O in: NOR00296/C(CC=CCCCCCC(CC)C)(O)=O in: NOR00767
+di-chloro-N-methyl-Leucine	Cl2-NMe-Leu	C7H11Cl2NO	195.0217700000		C(C(O)=O)(NC)CC(C)C(Cl)Cl in CSID: 8773801
+3-hydroxy-5-dodecenoic acid/9-oxo-2.4-dimethyldecanoic acid/8-hydroxy-2.4.6-trimethyl-4-nonenoic acid	C12:1(5)-OH(3)/C10:0-Me(2.4)-oxo(9)/C9:1(4)-Me(2.4.6)-OH(8)	C12H20O2	196.1463300000		CSID: 10761118/C(C(CC(CCCCC(C)=O)C)C)(=O)O in CSID: 8946480/C(C(CC(=CC(CC(C)O)C)C)C)(O)=O in CSID: 8007368
+11-methyldodecanoic acid/10-methyldodecanoic acid	iC13:0/aC13:0	C13H24O	196.1827150000		CID: 33002/CSID: 2282934
+chloro-tyrosine	Cl-Tyr	C9H8ClNO2	197.0243570000		CSID: 106510
+2-amino-9.10-epoxi-8-oxodecanoic acid	C10:0-NH2(2)-Ep(9)-oxo(8)	C10H15NO3	197.1051930000		CSID: 11345228
+4-butenyl-4-methyl-N.4-methyl threonine	Me2-Bmt	C11H19NO2	197.1415790000		CSID: 4450325
+3-hydroxy-dodecanoic acid/3-hydroxy-isododecanoic acid/3-hydroxy-2-methyl-undecanoic acid	C12:0-OH(3)/iC12:0-OH(3)/C11:0-Me(2)-OH(3)	C12H22O2	198.1619800000		CSID: 85026/CID: 15089799/CSID: 13775586
+9-hydroxy-2-amino-8-oxo-decanoic acid	C10:0-OH(9)-NH2(2)-oxo(8)	C10H17NO3	199.1208430000		CSID: 25942012
+N-acetyl-N6-formyl-N6-hydroxyOrnithine	NAc-Fo-OH-Orn	C8H12N2O4	200.0797070000		C(C(=O)O)(NC(C)=O)CCCN(O)C=O in CSID: 3294
+N1-methyl-tryptophan	1Me-Trp	C12H12N2O	200.0949630000		CSID: 88584
+5-hydroxytryptophan/phototryptophan	OH-Trp/pTrp	C11H10N2O2	202.0742280000		CSID: 141/CID: 10331043
+N-methyl-4-dimethylamino-phenylalanine	NMe-Me2A-Phe	C12H16N2O	204.1262630000		CSID: 27594543
+vinylogous hydroxy tyrosine	v-OH-Tyr	C11H11NO3	205.0738930000		C(C(N)CC1=CC(=C(C=C1)O)O)=CC(=O)O in CSID: 9204437
+alpha-amino-methoxyphenyl-valeric acid	Amv	C12H15NO2	205.1102790000		CSID: 9681632
+N-Methyl-Lanthionine	NMe-Lan	C6H10N2O4S	206.0361280000		C(SCC(C(=O)O)N)C(C(O)=O)NO in: NOR00149
+3-nitrotyrosine	3NO2-Tyr	C9H8N2O4	208.0484070000		CSID: 205676
+7-tetradecenoic acid/12-methyl-3-tridecenoic acid	C14:1(7)/iC14:1(3)	C14H24O	208.1827150000		CSID: 10722652/PDB: LNG
+D-PhosphateAsparagine	D-PO-Asn	C4H7N2O6P	210.0041720000		C(C(C(C(O)=O)N)O[P](O)(=O)O)(=O)N in: NOR00025
+propenoyl-O-methylserinylthiazole acid	PMST	C9H10N2O2S	210.0462980000		C(C=CC1=CSC(=N1)C(N)COC)(=O)O in CSID: 8503913
+5-oxo-8-hydroxy-2.4.6-trimethyl-4-nonaneic acid	C9:1(Me4)-Me(2.4.6)-OH(8)-Oxo(5)	C12H18O3	210.1255940000		C(C(CC(C(C(CC(C)O)C)=O)=C)C)(O)=O in CSID: 8434247
+tetradecanoic acid/12-methyl-tridecanoic acid	C14:0/iC14:0	C14H26O	210.1983650000		PDB: MYR/CID: 520298
+Chloro-N-methyl-tyrosine/D-3-chloro-N-methyl-Tyrosine	Cl-NMe-Tyr/D-Cl-NMe-Tyr	C10H10ClNO2	211.0400070000		PDB: CNT/C(C(=O)O)(NC)CC1=CC(=C(C=C1)O)Cl in: NOR00614
+3-amino-tridecanoic acid	C13:0-NH2(3)	C13H25NO	211.1936140000		CSID: 26283438
+3-hydroxy-tridecanoic acid/3-hydroxy-isotridecanoic acid/3-hydroxy-10-methyl-dodecanoic acid	C13:0-OH(3)/iC13:0-OH(3)/aC13:0-OH(3)	C13H24O2	212.1776300000		CSID: 4472174/CID: 15089800/C(CC(CCCCCCC(CC)C)O)(O)=O in: NOR00857
+beta-hydroxy-chloro-tyrosine	bOH-Cl-Tyr	C9H8ClNO3	213.0192710000		CSID: 25938524
+3-amino-6-hydroxy-2-piperidone	Ahp	C9H14N2O4	214.0953570000		CSID: 25058696
+N-methyl-5-hydroxytryptophan/methoxytryptophan	NMe-OH-Trp/OMe-Trp	C12H12N2O2	216.0898780000		C(C(=O)O)(NC)CC1=C[N]C2=C1C=C(C=C2)O in CSID: 10476796/O(C(=O)[C@@H](N([H])[H])CC1=C[N](C2=CC=CC=C12)OC)[H] in CSID: 5293532
+2.6-diamino-7-hydroxyazelaic acid	Daz	C9H16N2O4	216.1110070000		CSID: 391749
+4-amino-7-guanidino-2.3-dihydroxyheptanoic acid	Agdha	C8H16N4O3	216.1222400000		CSID: 21377788
+3.5-dichloro-4-hydroxyphenylglycine	Cl2-Hpg	C8H5Cl2NO2	216.9697340000		CSID: 9804791
+DHP-methyloxazolinyl group	DMOG	C11H9NO4	219.0531580000		CSID: 12721
+N-methoxyacetyl-D-phenylalanine	NOMe-Ac-D-Phe	C12H13NO3	219.0895430000		CSID: 11859621
+D-6'-chloro-tryptophan	D-Cl-Trp	C11H9ClN2O	220.0403410000		C(C(=O)O)(N)CC1=NC2=C(C1)C=CC(=C2)Cl in CSID: 8094776
+dihydroxyphenylthiazol group	DHPT	C10H7NO3S	221.0146640000		CSID: 23110909
+12-methyl-3-tetradecenoic acid	aC15:1(3)	C15H26O	222.1983650000		C(CC=CCCCCCCCC(CC)C)(O)=O in: NOR00768
+2.3-dihydroxy-2.6.8-trimethyldeca-(4Z.6E)-dienoic acid/2.3-dihydroxy-trans4.trans6-tridecenoic acid	aC11:2(4.6)-Me(2.6)-OH(2.3)/C13:2(t4.t6)-OH(2.3)	C13H20O3	224.1412450000		C(C(C(C=CC(=CC(CC)C)C)O)(O)C)(O)=O in CSID: 4977118/C(C(C(C=CC=CCCCCCC)O)O)(O)=O in CSID: 4976886
+12-methyltetradecanoic acid	aC15:0	C15H28O	224.2140160000		CSID: 20368
+bromophenylalanine	Br-Phe	C9H8BrNO	224.9789160000		CSID: 77275
+3-amino-tetradecanoic acid/3-amino-isotetradecanoic acid	C14:0-NH2(3)/iC14:0-NH2(3)	C14H27NO	225.2092640000		CSID: 15571256/CID: 22471993
+3-hydroxy-tetradecanoic acid/3-hydroxy-12-methyl-tridecanoic acid	C14:0-OH(3)/iC14:0-OH(3)	C14H26O2	226.1932800000		CSID: 15252/CID: 22471995
+tri-chloro-N-methyl-dehydroLeucine	Cl3-NMe-dhLeu	C7H8Cl3NO	226.9671480000		C(C(O)=O)(NC)=CC(C)C(Cl)(Cl)Cl in CSID: 10477276
+N-acetyltryptophan	Ac-Trp	C13H12N2O2	228.0898780000		CSID: 1925
+beta.beta.N-trimethyltryptophan	bbMe-NMe-Trp	C14H16N2O	228.1262630000		C1=CC=CC2=C1C(=C[N]2)C(C(C(O)=O)NC)(C)C in CSID: 8158974
+3-hydroxy-2.2.4-trimethyl-7-hydroxydecanoic acid	C10:0-Me(2.2.4)-OH(3.7)	C13H24O3	228.1725450000		C(C(C(C(=O)O)(C)C)O)(CCC(CCC)O)C in CSID: 8184030
+tri-chloro-N-methyl-Leucine	Cl3-NMe-Leu	C7H10Cl3NO	228.9827980000		C(C(O)=O)(NC)CC(C)C(Cl)(Cl)Cl in CSID: 10477275
+thiazolylphenylalanine	Phe-Thz	C12H10N2OS	230.0513840000		C(N)(CC1=CC=CC=C1)C2=NC(=CS2)C(O)=O in CSID: 8593238
+D-2-carboxy-tryptophan	D-COOH-Trp	C12H10N2O3	230.0691420000		C(C(O)=O)(N)CC1=C([N]C2=C1C=CC=C2)C(=O)O in CSID: 7987591
+N-methyl-6-chloro-tryptophan	NMe-Cl-Trp	C12H11ClN2O	234.0559910000		C(C(=O)O)(NC)CC1=C[N]C2=C1C=CC(=C2)Cl in CSID: 8805002
+7-hexadecenoic acid/9-hexadecenoic acid	C16:1(7)/C16:1(9)	C16H28O	236.2140160000		CSID: 4895966/CSID: 4445872
+2.3-dihydroxy-trans4.trans6-tetradecenoic acid/2.6.8-trimethyl-5.7-dihydroxy-trans2.trans8-undecenoic acid	C14:2(t4.t6)-OH(2.3)/C11:2(t2.t8)-Me(2.6.8)-OH(5.7)	C14H22O3	238.1568950000		C(C(C(C=CC=CCCCCCCC)O)O)(O)=O in CSID: 8924310/C(C(=CCC(C(C(C(=CCC)C)O)C)O)C)(O)=O in CSID: 10481263
+hexadecanoic acid	C16:0	C16H30O	238.2296660000		CSID: 960
+beta-methyl-bromophenylalanine	bMe-Br-Phe	C10H10BrNO	238.9945660000		C(C(=O)O)(C(C1=CC=C(C=C1)Br)C)N in CSID: 10475327
+3-amino-pentadecanoic acid/3-amino-isopentadecanoic acid/3-amino-12-methyl-tetradecanoic acid	C15:0-NH2(3)/iC15:0-NH2(3)/aC15:0-NH2(3)	C15H29NO	239.2249150000		CSID: 26283439/C(CC(CCCCCCCCCC(C)C)N)(O)=O in: NOR00784/C(CC(CCCCCCCCC(CC)C)N)(O)=O in: NOR00785
+3-hydroxy-13-methyltetradecanoic acid/3-hydroxy-pentadecanoic acid/3-hydroxy-isopentadecanoic acid/3-hydroxy-12-methyl-tetradecanoic acid	C14:0-Me(13)-OH(3)/C15:0-OH(3)/iC15:0-OH(3)/aC15:0-OH(3)	C15H28O2	240.2089300000		CSID: 9218624/CSID: 158374/CSID: 9218624/C(CC(CCCCCCCCC(CC)C)O)(O)=O in: NOR00211
+bromotyrosine/beta-hydroxy-bromophenylalanine	Br-Tyr/bOH-Br-Phe	C9H8BrNO2	240.9738310000		CSID: 131083/CSID: 19757850
+beta.beta.N1.N-tetramethyltryptophan	bbNMe-NMe-Trp	C15H18N2O	242.1419130000		C1=CC=CC2=C1C(=C[N]2C)C(C(C(O)=O)NC)(C)C in CSID: 8570259
+3.4-dihydroxy-tetradecanoic acid/ 3-hydroxy-2.2.4-trimethyl-7-methoxydecanoic acid	C14:0-OH(3.4)/C10:0-Me(2.2.4)-OH(3)-OMe(7)	C14H26O3	242.1881950000		CID: 22667431/CSID: 28587148
+3-amino-4-hydroxy-6-methyl-8-phenyl-5.7-octadienoic acid	C8:2(5.7)-Me(6)-OH(4)-NH2(3)-Ph(8)	C15H17NO2	243.1259290000		C(CC(C(C=C(C=CC1=CC=CC=C1)C)O)N)(=O)O in CSID: 10475327
+tri-chloro-2-hydroxy-N-methyl-Leucine/tri-chloro-5-hydroxy-N-methyl-Leucine	Cl3-2OH-NMe-Leu/Cl3-5OH-NMe-Leu	C7H10Cl3NO2	244.9777130000		C(C(O)=O)(NC)(CC(C)C(Cl)(Cl)Cl)O in CSID: 10477276/C(C(O)=O)(NC)CC(CO)C(Cl)(Cl)Cl in: NOR00511
+N-methyl-6-chloro-5-hydroxytryptophan	NMe-Cl-OH-Trp	C12H11ClN2O2	250.0509060000		C(C(=O)O)(NC)CC1=C[N]C2=C1C=C(C(=C2)Cl)O in CSID: 10473575
+2.3-dihydroxy-trans4.trans6-pentadecenoic acid	C15:2(t4.t6)-OH(2.3)	C15H24O3	252.1725450000		C(C(C(C=CC=CCCCCCCCC)O)O)(O)=O in CSID: 4976888
+3-hydroxy-9-hexadecenoic acid	C16:1(9)-OH(3)	C16H28O2	252.2089300000		C(CC(CCCCCC=CCCCCCC)O)(O)=O in: NOR00720
+3-amino-hexadecanoic acid/3-amino-isohexadecanoic acid	C16:0-NH2(3)/iC16:0-NH2(3)	C16H31NO	253.2405650000		CSID: 24597602/C(CC(CCCCCCCCCCC(C)C)N)(O)=O in: NOR00793
+3-hydroxy-hexadecanoic acid/3-hydroxy-isohexadecanoic acid	C16:0-OH(3)/iC16:0-OH(3)	C16H30O2	254.2245800000		CSID: 266538/C(CC(CCCCCCCCCCC(C)C)O)(O)=O in: NOR00897
+D-3-bromo-N-methyl-Tyrosine	D-Br-NMe-Tyr	C10H10BrNO2	254.9894810000		CSID: 2128826
+pyoverdin Pa A chromophore	ChrPaA	C13H11N3O3	257.0800410000		C1=C(C(=CC2=C1N3C(C(=C2)N)=NC(CC3)C(O)=O)O)O in CSID: 0
+N1-carboxy-bichomotryptophan	N1-COOH-bhTrp	C14H14N2O3	258.1004420000		C(CC1=C[N](C2=C1C=CC=C2)C(=O)O)CC(C(=O)O)N in CSID: 9968260
+isopyoverdin chromophore/pyoverdin chromophore	ChrI/ChrP	C13H13N3O3	259.0956910000		C1=C(C(=CC2=C1N3C(C(=C2)N)NC(CC3)C(O)=O)O)O in: NOR00163/C1=C(C(=CC2=C1N3C(C(=C2)N)NC(CC3)C(O)=O)O)O in CID: 5289234
+5.6-dihydropyoverdin chromophore	ChrD	C13H15N3O3	261.1113410000		C1=C(C(=CC2=C1N3C(C(N)C2)NCCC3C(O)=O)O)O in: NOR00903
+D-6-chloro-N2-formamidotryptophan	D-Cl-CONH2-Trp	C12H10ClN3O2	263.0461550000		C(C(O)=O)(N)CC1=C[N](C2=C1C=CC(=C2)Cl)C(=O)N in CSID: 8138519
+3-amino-8-phenyl-2.4.5-trihydroxyoct-7-enoic acid	C8:1(7)-OH(2.4.5)-NH2(3)-Ph(8)	C14H17NO4	263.1157580000		CSID: 29330841
+5-bromo-tryptophan	Br-Trp	C11H9BrN2O	263.9898150000		CSID: 87339
+9-octadecenoic acid	C18:1(9)	C18H32O	264.2453160000		CSID: 553123
+8.10-Dimethyl-9-hydroxy-7-methoxytridecadienoic acid	DHMDA	C16H26O3	266.1881950000		C(C(C(CCC)C)O)(C(C=CC=CCC(=O)O)OC)C in CSID: 10479168
+3-amino-14-methyl-hexadecanoic acid/3-amino-15-methyl-hexadecanoic acid	aC17:0-NH2(3)/iC17:0-NH2(3)	C17H33NO	267.2562150000		C(CC(CCCCCCCCCCC(CC)C)N)(O)=O in CSID: 2340866/C(CC(CCCCCCCCCCCC(C)C)N)(O)=O in: NOR00801
+3-hydroxy-14-methyl-hexadecanoic acid/3-hydroxy-15-methyl-hexadecanoic acid	aC17:0-OH(3)/iC17:0-OH(3)	C17H32O2	268.2402300000		C(CC(CCCCCCCCCCC(CC)C)O)(O)=O in: NOR00900/CSID: 141849
+3.4-dihydroxy-hexadecanoic acid	C16:0-OH(3.4)	C16H30O3	270.2194950000		CID: 22348653
+4-propenoyl-2-tyrosylthiazole acid	PTTA	C14H12N2O2S	272.0619480000		C(O)(=O)C=CC1=CSC(=N1)C(N)CC2=CC=C(C=C2)O in CSID: 16738243
+N-methyl-2-Bromo-tryptophan	NMe-Br-Trp	C12H11BrN2O	278.0054650000		C(C(=O)O)(NC)CC1=C([N]C2=C1C=CC=C2)Br in CSID: 8007368
+2-bromo-5-hydroxytryptophan	Br-OH-Trp	C11H9BrN2O2	279.9847300000		CSID: 643874
+3-hydroxy-9-octadecenoic acid	C18:1(9)-OH(3)	C18H32O2	280.2402300000		C(CC(CCCCCC=CCCCCCCCC)O)(O)=O in: NOR00724
+azotobactins chromophore	ChrA	C14H11N3O4	285.0749560000		C1=C(C(=CC2=C1N4C3C(=C2)NC(N3CCC4C(O)=O)=O)O)O in: NOR00208
+O-demethyl-Adda	DMAdda	C19H25NO2	299.1885290000		C(C(C(C=CC(=CC(C(CC1=CC=CC=C1)O)C)C)N)C)(O)=O in: NOR00129
+D-3-iodo-N-methyl-Tyrosine	D-I-NMe-Tyr	C10H10INO2	302.9756110000		C(C(=O)O)(NC)CC1=CC(=C(C=C1)O)I in CSID: 9017332
+actinomycin chromophore	ChrAct	C16H10N2O5	310.0589710000		CSID: 86817
+3-amino-9-methoxy-2.6.8-trimethyl-10-phenyldeca-4.6-dienoic acid	Adda	C20H27NO2	313.2041790000		CSID: 10471100
+3-amino-4-hydroxy-6-methyl-8-(p-bromophenyl)-5.7-octadienoic acid	C8:2(5.7)-Me(6)-OH(4)-NH2(3)-brPh(8)	C15H16BrNO2	321.0364310000		C(CC(C(C=C(C=CC1=CC=C(C=C1)Br)C)O)N)(=O)O in CSID: 10476834
+3-amino-6-methyl-12-phenyl-2.4.5-trihydroxydodeca-7.9.11-trienoic acid	C12:3(7.9.11)-Me(6)-OH(2.4.5)-NH2(3)-Ph(12)	C19H23NO4	329.1627080000		C(C(C(C(C(C(C=CC=CC=CC1=CC=CC=C1)C)O)O)N)O)(O)=O in CSID: 8923613
+3-amino-10-(p-ethoxyphenyl)-2.4.5-trihydroxydeca-7.9-dienoic acid	C10:2(7.9)-OH(2.4.5)-NH2(3)-ePh(10)	C18H23NO5	333.1576230000		CSID: 29330839
+O-Acetyl-O-demethylAdda	ADMAdda	C21H27NO3	341.1990940000		C(C(C(C=CC(=CC(C(CC1=CC=CC=C1)OC(C)=O)C)C)N)C)(O)=O in: NOR00144
+3-amino-6.10-dimethyl-12-phenyl-2.4.5-trihydroxydodeca-7.9.11-trienoic acid	C12:3(7.9.11)-Me(6.10)-OH(2.4.5)-NH2(3)-Ph(12)	C20H25NO4	343.1783580000		C(C(C(C(C(C(C=CC=C(C=CC1=CC=CC=C1)C)C)O)O)N)O)(O)=O in CSID: 10187168
+3-amino-6-methyl-12-(p-methoxyphenyl)-2.4.5-trihydroxydodec-11-enoic acid	C12:1(11)-Me(6)-OH(2.4.5)-NH2(3)-mPhe(11)	C20H29NO5	363.2045730000		CSID: 29330842
diff --git a/CycloBranch/BrickDatabases/db287_v3.txt b/CycloBranch/BrickDatabases/db287_v3.txt
index d020a03..80dfacd 100644
--- a/CycloBranch/BrickDatabases/db287_v3.txt
+++ b/CycloBranch/BrickDatabases/db287_v3.txt
@@ -1,287 +1,287 @@
-Ethanolamine	Eta	C2H5N	43.0421990000	CSID: 13835336
-Glycine	Gly	C2H3NO	57.0214640000	CSID: 730
-pyrrolidone	Pyr	C4H5N	67.0421990000	CSID: 11530
-dehydroalanine	dh-Ala	C3H3NO	69.0214640000	CSID: 110510
-pyruvic acid	Pya	C3H2O2	70.0054790000	CSID: 1031
-butanoic acid	C4:0	C4H6O	70.0418650000	CSID: 259
-DL-Alanine/D-Alanine/beta-Alanine/N-Methyl-Glycine	Ala/D-Ala/bAla/NMe-Gly	C3H5NO	71.0371140000	CSID: 582/CSID: 64234/CSID: 234/CSID: 1057
-Lactic acid/D-lactic acid	Lac/D-Lac	C3H4O2	72.0211290000	CSID: 592/CSID: 55423
-Serinol	Serol	C3H7NO	73.0527640000	CSID: 61591
-2.3-dehydro-2-aminobutyric acid/homoserine lactone/N-Methyl-dehydroalanine/hydroxy pyrrolidone	dhAbu/HseL/NMe-Dha/OH-Pyr	C4H5NO	83.0371140000	CSID: 4952645/CSID: 66194/CSID: 118845/CSID: 134682
-2-hydroxy-3-butenoic acid	C4:1(3)-OH(2)	C4H4O2	84.0211290000	CSID: 141066
-2-methyl-butanoic acid	C4:0-Me(2)	C5H8O	84.0575150000	CSID: 8012
-alpha-formylGlycine	aFo-Gly	C3H3NO2	85.0163780000	CSID: 28
-N-Methyl-L-alanine/N-methyl-beta-alanine/alpha-aminobutyric acid/D-alpha-aminobutyric acid/2-Methylalanine/methyl alaninate	NMe-Ala/NMe-bAla/Abu/D-Abu/Aib/D-3OMe-Ala	C4H7NO	85.0527640000	CSID: 4450824/CSID: 68396/PDB: ABA/PDB: DBB/CSID: 5891/CSID: 99878
-isovalinol/valinol	Ivalol/Valol	C5H11N	85.0891490000	CSID: 8329525/CSID: 71352
-3-hydroxybutanoic acid	C4:0-OH(3)	C4H6O2	86.0367790000	CSID: 428
-2.3-Diaminopropionic acid	Dpr	C3H6N2O	86.0480130000	CSID: 357
-DL-Serine/D-Serine/isoserine	Ser/D-Ser/Iser	C3H5NO2	87.0320280000	CSID: 597/CSID: 64231/CSID: 10793
-Sorbic acid	C6:2(t2.t4)	C6H6O	94.0418650000	CSID: 558605
-methyl-succinimide	Me-Suc	C5H5NO	95.0371140000	CSID: 122158
-proline carboxamid	ProC	C5H8N2	96.0687480000	CSID: 479142
-DL-Proline/D-Proline/2-methylamino-2-dehydrobutyric acid/norcoronamic acid	Pro/D-Pro/2Dh-Mabu/norCMA	C5H7NO	97.0527640000	CSID: 594/CSID: 8640/CSID: 16743754/CSID: 28708240
-3-methylvaleric acid/hexanoic acid	Me-Vaa/C6:0	C6H10O	98.0731650000	CSID: 7469/CSID: 8552
-N-formyl-Alanine/D-N-formyl-Alanine	NFo-Ala/D-NFo-Ala	C4H5NO2	99.0320280000	CSID: 72251/CSID: 72251
-DL-Valine/D-Valine/Isovaline/D-Isovaline/Norvaline/D-Norvaline/2-methyl-3-aminobutanoic acid/N-dimethyl-Alanine/3-amino-pentanoic acid	Val/D-Val/Ival/D-Ival/Nva/D-Nva/Mab/NdMe-Ala/C5:0-NH2(3)	C5H9NO	99.0684140000	CSID: 1148/CSID: 64635/CSID: 85483/PDB: DIV/CSID: 801/CSID: 388660/CSID: 471786/CSID: 9962964/CSID: 11271826
-Leucinol/Isoleucinol	Leuol/Ileol	C6H13N	99.1047990000	CSID: 71362/CSID: 82355
-2-hydroxy-3-epoxy-butanoic acid	C4:0-OH(2)-Ep(3)	C4H4O3	100.0160440000	CSID: 15475591
-Succinic acid	Suc	C4H4O3	100.0160440000	CSID: 7634
-2-hydroxyisovaleric acid/D-2-hydroxyisovalerate	Hiv/D-Hiv	C5H8O2	100.0524300000	CSID: 90190/CID: 5289545
-2.4-diaminobutyric acid/D-2.4-diaminobutyric acid/2.3-diaminobutyric acid/(2S.3S)-2.3-diaminobutyric acid/(2R.3R)-2.3-diaminobutyric acid	Dab/D-Dab/Dbu/L-Dbu/D-Dbu	C4H8N2O	100.0636630000	CSID: 457/CID: 638153/CSID: 4475641/CID: 11768553/PDB: VDL
-dehydro-cysteine	dhCys	C3H3NOS	100.9935340000	CSID: 24784832
-Threonine/D-Threonine/allo-Threonine/D-allo-Threonine/Homoserine/D-Homoserine/N-Methyl-Serine/N-Methyl-D-Serine/4-amino-3-hydroxybutyric acid	Thr/D-Thr/aThr/D-aThr/Hse/D-Hse/NMe-Ser/D-NMe-Ser/OH-4Abu	C4H7NO2	101.0476780000	PDB: THR/PDB: DTH/PDB: ALO/CSID: 81824/CSID: 758/CSID: 2006329/CSID: 481791/PDB: DSE/CSID: 2064
-2.3-dihydroxy-butanoic acid	C4:0-OH(2.3)	C4H6O3	102.0316940000	CSID: 219301
-DL-Cysteine	Cys	C3H5NOS	103.0091840000	CSID: 574
-benzoic acid	Bz	C7H4O	104.0262150000	CSID: 238
-N-methylglutamine	NMe-Gln	C6H10N2	110.0843980000	CSID: 10652941
-4-oxo-proline/pyroglutamic acid	4oxo-Pro/pGlu	C5H5NO2	111.0320280000	CSID: 366185/CSID: 485
-3-Methylproline/4-Methylproline/homoproline/D-homoproline/coronamic acid	3Me-Pro/4Me-Pro/Hpr/D-Hpr/CMA	C6H9NO	111.0684140000	CSID: 10610754/CSID: 312597/CSID: 826/CSID: 643442/CSID: 117751
-keto-Leucine/2-epoxy-hexanoic acid/(2E)-5-Hydroxy-3-methyl-2-pentenoic acid	k-Leu/C6:0-Ep(2)/OH-MP	C6H8O2	112.0524300000	CSID: 69/CSID: 14066572/CSID: 32988805
-Hydroxy-cycloOrnithine/D-Hydroxy-cycloOrnithine	OH-cOrn/D-OH-cOrn	C5H8N2O	112.0636630000	CSID: 13539649/CSID: 13539649
-heptanoic acid/5-methyl-hexanoic acid	C7:0/iC7:0	C7H12O	112.0888150000	CSID: 7803/CID: 12344
-aziridine dicarboxylic acid	Azd	C4H3NO3	113.0112930000	CSID: 11582505
-3-Hydroxyproline/4-Hydroxyproline/D-Hydroxyproline/2-formamidobutanoic acid	3OH-Pro/4OH-Pro/D-4OH-Pro/NFo-D-Abu	C5H7NO2	113.0476780000	CSID: 486216/PDB: HYP/CID: 440014/CSID: 486348
-Leucine/D-Leucine/Isoleucine/D-Isoleucine/allo-Isoleucine/D-allo-Isoleucine/N-Methyl-L-valine/D-N-Methylvaline/3-Methylvaline/D-tert-Leu/2-methyl-3-aminopentanoic acid/D-N-methyl-norvaline	Leu/D-Leu/Ile/D-Ile/aIle/D-aIle/NMe-Val/D-NMe-Val/t-Leu/D-t-Leu/Map/D-NMe-Nva	C6H11NO	113.0840640000	CSID: 834/CSID: 388617/CSID: 769/CSID: 69017/CSID: 89698/CSID: 85019/CSID: 4225/CSID: 4225/CSID: 270637/CID: 6950340/CSID: 11643060/CSID: 10652938
-hydroxyacetyl propionyl/pentanedioic acid	Hap/Pda	C5H6O3	114.0316940000	C(C(C(CO)=O)C)(=O)O in CSID: 10477731/CSID: 723
-DL-Asparagine/D-Asparagine/N1-formyl-2.3-Diaminopropionic acid	Asn/D-Asn/NFo-Dpr	C4H6N2O2	114.0429270000	PDB: ASN/PDB: DSG/C(C(CN)NC=O)(=O)O in CSID: 8873525
-D-Leucic acid (2-hydroxy-4-methylpentanoic acid)/(R)-Leucic acid/3-hydroxyhexanoic acid/2-hydroxy-3-methyl-pentanoic acid/D-2-hydroxy-3-methyl-pentanoic acid	C5:0-Me(4)-OH(2)/4Me-D-Hva/C6:0-OH(3)/Hmp/D-Hmp	C6H10O2	114.0680800000	CSID: 83753/CSID: 388986/CSID: 133518/CSID: 144317/CSID: 144317
-DL-Ornithine/D-Ornithine	Orn/D-Orn	C5H10N2O	114.0793130000	CSID: 380/CSID: 64236
-DL-Aspartic acid/D-Aspartic acid/N-formyl-isoserine	Asp/D-Asp/NFo-Iser	C4H5NO3	115.0269430000	CSID: 411/CSID: 75697/C(C(C(=O)O)O)NC=O in CSID: 8503913
-beta-hydroxyvaline/D-beta-hydroxyvaline/N-Methylthreonine/O-Methylthreonine	bOH-Val/D-bOH-Val/NMe-Thr/OMe-Thr	C5H9NO2	115.0633290000	CSID: 244525/CID: 192763/CSID: 5373925/CSID: 193545
-2.3-dihydroxy-3-methylbutanoic acid/2.4-dihydroxy-3-methylbutanoic acid	iC5:0-OH(2.3)/iC5:0-OH(2.4)	C5H8O3	116.0473440000	CSID: 657/C(C(C(CO)C)O)(=O)O in: NOR00082
-2-Methylcysteine/Methylcysteine	aMe-Cys/NMe-Cys	C4H7NOS	117.0248350000	CSID: 8233116/CSID: 2074082
-4-Hydroxythreonine	4OH-Thr	C4H7NO3	117.0425930000	CSID: 3137512
-2.3.4-trihydroxy-butanoic acid	C4:0-OH(2.3.4)	C4H6O4	118.0266090000	CSID: 388628
-phenylacetic acid	Pha	C8H6O	118.0418650000	CSID: 10181341
-4-Hydroxybenzoic acid	pOH-Bz	C7H4O2	120.0211290000	CSID: 132
-trans2.trans4.trans6-trioctaneic acid	C8:3(t2.t4.t6)	C8H8O	120.0575150000	CSID: 4520024
-hydroxypicolinic acid	Hpa	C6H3NO2	121.0163780000	CSID: 12827
-oct-7-ynoic acid/2.trans4-octenoic acid	C8:0:1(7)/C8:2(2.t4)	C8H10O	122.0731650000	CSID: 4472125/CSID: 4944992
-4-oxo-5-methylproline/4-oxo-homoproline/N-Formyl-Proline	4oxo-5Me-Pro/4oxo-Hpr/NFo-Pro	C6H7NO2	125.0476780000	CSID: 2564339/CSID: 10739339/CSID: 87055
-octanoic acid/6-methylheptanoic acid	C8:0/iC8:0	C8H14O	126.1044650000	CSID: 370/CSID: 81904
-beta-ureido-dehydroAlanine	bU-dAla	C4H5N3O2	127.0381760000	PDB: UAL
-N-formyl-Valine/N-Acetyl-2-aminoisobutyric acid/3-Hydroxy-5-methylproline	NFo-Val/Ac-Aib/3OH-5Me-Pro	C6H9NO2	127.0633290000	CSID: 90479/CSID: 203779/CSID: 3823469
-N-Methyl-Leucine/D-N-methyl-Leucine/N-Methyl-Isoleucine/N-methyl-alloIsoleucine/D-N-methyl-alloIsoleucine/beta-methylisoleucine/homoisoleucine/alpha-ethylnorvaline/Dolavaline/2-methyl-3-aminohexadecanoic acid	NMe-Leu/D-NMe-Leu/NMe-Ile/NMe-aIle/D-NMe-aIle/bMe-Ile/Hil/Et-Nva/Dov/C6:0-Me(2)-NH2(3)	C7H13NO	127.0997140000	CSID: 493595/CSID: 493595/CSID: 487199/CCC(C)C(C(=O)O)NC in: NOR00428/CCC(C)C(C(=O)O)NC in: NOR00428/CSID: 19951406/CSID: 454232/CSID: 452678/CSID: 10731564/CSID: 21378848
-DL-Glutamine/D-Glutamine/N-methylasparagine/beta-methyl-asparagine/D-N2-methyl-asparagine/N1-acetyl-2.3-Diaminopropionic acid	Gln/D-Gln/NMe-Asn/bMe-Asn/D-N2Me-Asn/NAc-Dpr	C5H8N2O2	128.0585780000	PDB: GLN/PDB: DGN/CSID: 311563/CSID: 2284493/CSID: 288387/C(C(CN)NC(C)=O)(=O)O in CSID: 8570696
-3-methoxy-hexanoic acid/3-hydroxy-heptanoic acid	C6:0-OMe(3)/C7:0-OH(3)	C7H12O2	128.0837300000	CSID: 277923/CSID: 2340494
-DL-Lysine/D-Lysine/beta lysine/N-Hydroxy-histamine	Lys/D-Lys/bLys/N-OH-Hta	C6H12N2O	128.0949630000	CSID: 843/CSID: 51793/PDB: KBE/C1(CCCN1)CCNO in CSID: 4589228
-DL-Glutamic acid/D-Glutamic Acid/beta-methyl-aspartic acid/D-beta-methyl-aspartic acid/beta-methoxy-aspartic acid/O-acetyl-Serine	Glu/D-Glu/bMe-Asp/D-bMe-Asp/bOMe-Asp/Ac-Ser	C5H7NO3	129.0425930000	CSID: 591/PDB: DGL/PDB: 2AS/PDB: ACB/CSID: 92764/CSID: 184
-L-acosamine/3-hydroxyleucine/beta-hydroxy-N-Methyl-Valine/gamma-hydroxy-N-Methyl-Valine/L-ristosamine	Aco/3OH-Leu/bOH-NMe-Val/gOH-NMe-Val/Ria	C6H11NO2	129.0789790000	CSID: 370989/CSID: 244507/CSID: 9205156/CID: 12439044/CSID: 370989
-2-hydroxy-3-methyl-butanedioic acid	iC5:0-OH(2)-CA(4)	C5H6O4	130.0266090000	CSID: 485839
-Hydroxyasparagine/D-HydroxyAsparagine	OH-Asn/D-OH-Asn	C4H6N2O3	130.0378420000	CSID: 3670287/CSID: 3670287
-alpha-guanidino Serine	gSer	C3H6N4O2	130.0490750000	C(C(=O)O)(N)(O)NC(=N)N in: NOR00426
-2.3-dihydroxy-3-methylpentanoic acid	aC6:0-OH(2.3)	C6H10O3	130.0629940000	CSID: 7
-N5-hydroxy ornithine/D-N5-HydroxyOrnithine/hydroxy-beta lysine	OH-Orn/D-OH-Orn/OH-bLys	C5H10N2O2	130.0742280000	CSID: 148381/C(CC(C(=O)O)N)CNO in: NOR00205/C(NCC(=O)O)(CCN)O in: NOR00634
-Hydroxyaspartic acid/D-Hydroxyaspartic acid	OH-Asp/D-OH-Asp	C4H5NO4	131.0218580000	CSID: 5232/CSID: 5232
-Methionine/N.S-dimethylcysteine	Met/diMe-Cys	C5H9NOS	131.0404850000	CSID: 853/CSID: 4450935
-arabinose/lyxose	Ara/Lyx	C5H8O4	132.0422590000	CSID: 224/CSID: 831
-L-Olivose	Oli	C6H12O3	132.0786440000	CSID: 164228
-PhenylGlycine/D-PhenylGlycine	Ph-Gly/D-ph-Gly	C8H7NO	133.0527640000	CSID: 3732/PDB: PG9
-phenylalaninol	Pheol	C9H11N	133.0891490000	CSID: 69116
-4-Chloro-Threonine	4Cl-Thr	C4H6ClNO2	135.0087060000	CSID: 111708
-2.3-dihydroxy-4-chloro-butanoic acid	C4:0-OH(2.3)-Cl(4)	C4H5ClO3	135.9927220000	CSID: 25900403
-2.3-dihydroxybenzoic acid	diOH-Bz	C7H4O3	136.0160440000	CSID: 18
-2-methyl-7-octynoic acid/2.trans4-7-methyl-octenoic acid	C8:0:1(7)-Me(2)/iC9:2(2.t4)	C9H12O	136.0888150000	CSID: 24770189/CSID: 10761068
-DL-Histidine	His	C6H7N3O	137.0589120000	CSID: 752
-dehydropyrrolidone	dPyr	C6H6N2O2	138.0429270000	C1(CC(C(=CC(=O)O)N1)N)=O in CSID: 10199318
-acetylproline/2.3-dimethylpyroglutamic acid	Ac-Pro/2Me-3Me-pGlu	C7H9NO2	139.0633290000	CSID: 285677/CSID: 13080150
-5.5-dimethyl-2-oxo-hexanoic acid	C6:0-Me(5.5)-oxo(2)	C8H12O2	140.0837300000	CID: 21197379
-argininal	Argal	C6H12N4	140.1061960000	CSID: 10655329
-Nonanoic acid/d-6-Methyloctanoic acid/7-Methyloctanoic acid	C9:0/aC9:0/iC9:0	C9H16O	140.1201150000	CSID: 7866/CSID: 10015/CSID: 31022
-N-methylchloropyrrole	MCP	C6H4ClNO	140.9981420000	CSID: 7404981
-N-Acetylisovaline/N-Acetylvaline/N-Formylisoleucine/N-Formylleucin/4-Amino-2.2-dimethyl-3-oxopentanoic acid/4-oxovancosamine	Ac-Ival/Ac-Val/NFo-Ile/NFo-Leu/Ibu/4oxo-Van	C7H11NO2	141.0789790000	CSID: 272193/CSID: 198159/CSID: 383482/CSID: 90475/CSID: 29322188/C1(C(C(CC(O1)O)(C)N)=O)C in CSID: 10249894
-N-dimethyl-leucine/N.beta-dimethyl-leucine/O-acetyl-leucinol/N.O-dimethyl-isoleucine	NdMe-Leu/NMe-bMe-Leu/OAc-Leuol/NMe-OMe-Ile	C8H15NO	141.1153640000	CSID: 500040/CID: 15385160/CID: 23037829/CSID: 27194495
-beta-methylglutamine/D-beta-methylglutamine	bMe-Gln/D-bMe-Gln	C6H10N2O2	142.0742280000	CID: 44602399/CSID: 24604116
-3-hydroxy-octanoic acid/2.2-dimethyl-3-hydroxyhexanoic acid/3-hydroxy-2-methyl-heptanoic acid	C8:0-OH(3)/C6:0-Me(2.2)-OH(3)/C7:0-Me(2)-OH(3)	C8H14O2	142.0993800000	CSID: 24791/CSID: 21418738/CSID: 27143447
-3-Methyl-Glutamic acid/Glutamic Acid methyl ester/D-Glutamic Acid methyl ester/D-Glutamic Acid methyl ester/2-Aminoadipic acid	3Me-Glu/MeO-Glu/D-MeO-Glu/MeO-D-Glu/Aad	C6H9NO3	143.0582430000	CSID: 207514/CSID: 66546/CSID: 66546/CSID: 66546/CSID: 456
-L-actinosamine/L-eremosamine/norstatine/Vancosamine/N-methyl-hydroxyisoleucine	Act/Ere/Nst/Van/NMe-OH-Ile	C7H13NO2	143.0946290000	CID: 20377364/CSID: 9542085/CSID: 151726/CSID: 164304/CSID: 24770217
-beta-hydroxyglutamine/D-beta-hydroxy-N2-methyl-asparagine/D-beta-hydroxy-N2-methyl-asparagine	OH-Gln/Me-OH-Asn/D-N2Me-bOH-Asn	C5H8N2O3	144.0534920000	CID: 22592766/CSID: 24604117/C(C(=O)O)(N)C(C(=O)NC)O in: NOR00669
-methoxyaspartic acid	OMe-Asp	C5H7NO4	145.0375080000	C(C(C(C(=O)O)N)=[O]C)(=O)O in: NOR00717
-3.5-hydroxy-4-amino-hexadecanoic acid	C6:0-OH(3.5)-NH2(4)	C6H11NO3	145.0738930000	C(CC(C(C(C)O)N)O)(O)=O in: NOR00444
-L-rhamnose	Rha	C6H10O4	146.0579090000	CSID: 190747
-Methionine-S-oxide	O-Met	C5H9NO2S	147.0353990000	CSID: 824
-Chloro-Isoleucine	Cl-Ile	C6H10ClNO	147.0450920000	C(C(O)=O)(N)C(C(C)Cl)C in CSID: 10269389
-DL-Phenylalanine/D-Phenylalanine/beta-phenylalanine/D-beta-phenylalanine/N-methyl-phenylglycine	Phe/D-Phe/bPhe/D-bPhe/NMe-Ph-Gly	C9H9NO	147.0684140000	CSID: 969/CSID: 64639/CSID: 62403/CSID: 598357/CSID: 198596
-2-hydroxyphenyl-2-oxo-ethanoic acid	Hpoe	C8H4O3	148.0160440000	CSID: 348
-Phenyl-lactate/D-Phenyl-lactate	Ph-Lac/D-Ph-Lac	C9H8O2	148.0524300000	CSID: 3715/CID: 643327
-HydroxyPhenylGlycine/D-HydroxyPhenylGlycine	Hpg/D-Hpg	C8H7NO2	149.0476780000	CSID: 83189/CID: 89853
-2.trans4-8-methyl-noneoic acid	iC10:2(2.t4)	C10H14O	150.1044650000	C(C=CC=CCCC(C)C)(O)=O in CSID: 16736750
-cysteic acid/D-cysteic acid	CysA/D-CysA	C3H5NO4S	150.9939280000	PDB: OCS/PDB: 00C
-D-4-fluoroPhenylGlycin	D-F-ph-Gly	C8H6FNO	151.0433430000	CSID: 88776
-3-amino-2-methyloct-7-ynoic acid	C8:0:1(7)-Me(2)-NH2(3)	C9H13NO	151.0997140000	C(CCCC#C)(C(C(=O)O)C)N in CSID: 8230475
-2-methyl-3-hydroxy-7-octynoic acid	C8:0:1(7)-Me(2)-OH(3)	C9H12O2	152.0837300000	CSID: 9964309
-2-methyl-8-noneic acid	C9:1(8)-Me(2)	C10H16O	152.1201150000	CID: 17824924
-Hydroxyhistidine	OH-His	C6H7N3O2	153.0538260000	CSID: 379547
-N-methyl homo vinylogous Valine	NMe-hv-Val	C9H15NO	153.1153640000	C(C(NC)C(C)C)=C(C(O)=O)C in CSID: 10213622
-capreomycidine/enduracididine/D-enduracididine	Cap/End/D-End	C6H10N4O	154.0854610000	CSID: 3818574/CSID: 24775830/CSID: 24775830
-decanoic acid/isodecanoic acid/7-methylnonanoic acid	C10:0/iC10:0/aC10:0	C10H18O	154.1357650000	CSID: 2863/CID: 111470/CSID: 4471754
-Alanine-thiazole	Ala-Thz	C6H7N2OS	155.0279090000	CSID: 23916434
-N-Acetylisoleucine/N-acetyl-Leucine/O-desmethyldolaproine	NAc-Ile/NAc-Leu/dDap	C8H13NO2	155.0946290000	CSID: 270615/CSID: 1918/C(C1CCCN1)(C(C(=O)O)C)O in CSID: 9938808
-2-Aminononanoic acid	Me-AOA	C9H17NO	155.1310140000	CSID: 198341
-2-carboxyquinoxaline	COOH-Qui	C9H4N2O	156.0323630000	CSID: 87301
-N-formyl-Glutamine	NFo-Gln	C6H8N2O3	156.0534920000	CSID: 2106926
-hydroxyisovalerylpropionyl	Hip	C8H12O3	156.0786440000	CID: 18942657
-3.4-dimethylglutamine	3Me-4Me-Gln	C7H12N2O2	156.0898780000	CSID: 21376706
-DL-Arginine/D-Arginine/L-(+)-Arginine	Arg/D-Arg/L-Arg	C6H12N4O	156.1011110000	PDB: ARG/PDB: DAR/CSID: 6082
-3-hydroxy-4-methyloctanoic acid/3-hydroxy-nonanoic acid/3-hydroxy-isononanoic acid/3-hydroxy-6-methyloctanoic acid	C8:0-Me(4)-OH(3)/C9:0-OH(3)/iC9:0-OH(3)/aC9:0-OH(3)	C9H16O2	156.1150300000	CSID: 17247549/CSID: 33630/CID: 22472006/CSID: 10361823
-N-trimethyl-leucine	NtMe-Leu	C9H18NO	156.1388390000	C(C(=O)O)(CC(C)C)[N](C)(C)C in: NOR00695
-Citrulline/D-Citrulline	Cit/D-Cit	C6H11N3O2	157.0851270000	CSID: 810/CID: 637599
-isostatine/statine	Ist/Sta	C8H15NO2	157.1102790000	CSID: 19578058/CSID: 2632509
-N6-formyl-HydroxyOrnithine/D-formyl-hydroxyOrnithine	Fo-OH-Orn/D-Fo-OH-Orn	C6H10N2O3	158.0691420000	PDB: FHO/PDB: FH7
-alpha-amino-hydroxyadipic acid	Ahad	C6H9NO4	159.0531580000	CID: 22326384
-N-methyl-2.3-dehydrophenylalanine	NMe-dPhe	C10H9NO	159.0684140000	C(C(O)=O)(=CC1=CC=CC=C1)NC in CSID: 4444584
-O-methyl-L-rhamnose	2OMe-Rha	C7H12O4	160.0735590000	CSID: 4352115
-N-Methyl-Phenylalanine/D-N-Methyl-Phenylalanine/3-methylphenylalanine/Homophenylalanine	NMe-Phe/D-NMe-Phe/3Me-Phe/Hph	C10H11NO	161.0840640000	PDB: MEA/PDB: ZAE/PDB: APD/CSID: 92605
-Hexose/L-glucose/D-Glucose	Hexose/Glc/D-Glc	C6H10O5	162.0528230000	CSID: 23139/CSID: 201/PDB: GLC
-N-hydroxy-dehydro-HydroxyPhenylGlycine/D-N-hydroxy-dehydro-HydroxyPhenylGlycine	OH-dHpg/D-OH-dHpg	C8H5NO3	163.0269430000	CID: 20339127/C(C(=O)O)(C1=CC=C(C=C1)O)=NO in: NOR00822
-Methionine sulfone	O2-Met	C5H9NO3S	163.0303140000	CSID: 63154
-phosphinothricin	PT	C5H10NO3P	163.0398300000	CSID: 4630
-Tyrosine/D-Tyrosine/beta-tyrosine/Phenylserine/N-methyl-HydroxyPhenylGlycine	Tyr/D-Tyr/bTyr/Ph-Ser/NMe-Hpg	C9H9NO2	163.0633290000	CSID: 1121/CSID: 64252/CSID: 389285/CSID: 84951/CID: 15118056
-4-hydroxy-D-phenyl-lactate	4OH-D-Ph-Lac	C9H8O3	164.0473440000	CID: 9378
-propenoyl-alanyloxazole acid	PALOA	C8H8N2O2	164.0585780000	C(C=CC1=COC(=N1)C(N)C)(=O)O in CSID: 10477875
-3.4-dichloro-proline	Cl2-Pro	C5H5Cl2NO	164.9748200000	CID: 21295133
-3.5-dihydroxyphenylglycine/D-3.5-dihydroxyphenylglycine	Dhpg/D-Dhpg	C8H7NO3	165.0425930000	PDB: D3P/PDB: D3P
-cyclo alpha-ketoarginine	ck-Arg	C7H10N4O	166.0854610000	C12(C(CCCN1C(=NC2=O)-N)N)O in CSID: 9977717
-2.2-dimethyl-3-hydroxy-7-octynoic acid	C8:0:1(7)-Me(2.2)-OH(3)	C10H14O2	166.0993800000	CSID: 29330001
-2-carboxy-6-hydroxyoctahydroindole	Choi	C9H13NO2	167.0946290000	C1C(NC2C1CCC(C2)O)C(=O)O in CSID: 10480056
-3-Desoxy-Methyl-4-butenyl-4-methyl threonine	3d-NMe-Bmt	C10H17NO	167.1310140000	CC=CCC(C)CC(NC)C(=O)O in CSID: 4953086
-1-methoxy-beta-alanine-thiazole	OMe-bAla-Thz	C7H8N2OS	168.0357340000	C(N)(CC(=O)OC)C1=NC=CS1 in CSID: 26365309
-2.2-dimethyl-3-hydroxy-7-octenoic acid	C8:1(7)-Me(2.2)-OH(3)	C10H16O2	168.1150300000	C(C(C(CCCC=C)O)(C)C)(O)=O in CSID: 8732670
-9-methyldecanoic acid/8-methyldecanoic acid	iC11:0/aC11:0	C11H20O	168.1514150000	CSID: 4471714/CID: 21813
-4-butenyl-4-methyl threonine/Dolaproine	Bmt/Dap	C9H15NO2	169.1102790000	CC=CCC(C)C(C(C(=O)O)N)O in CSID: 4444325/C1C(CCN1)C(C(C(O)=O)C)OC in CSID: 7986684
-5-hydroxy-capreomycidine	5OH-Cap	C6H10N4O2	170.0803760000	C1C(NC(NC1C(C(=O)O)N)=N)O in CSID: 2301596
-hydroxysecbutyl acetyl propionyl	Hysp	C9H14O3	170.0942940000	C(C(C(C(O)C(CC)C)=O)C)(=O)O in CSID: 10477730
-homoarginine	Har	C7H14N4O	170.1167610000	CSID: 8732
-3-hydroxy-decanoic acid/3-hydroxy-2-methyl-nonanoic acid/2.2-dimethyl-3-hydroxy-octanoic acid/2.4-dimethyl-3-hydroxyisooctanoic acid	C10:0-OH(3)/C9:0-Me(2)-OH(3)/C8:0-Me(2.2)-OH(3)/iC8:0-Me(2.4)-OH(3)	C10H18O2	170.1306800000	CSID: 24790/CSID: 9587708/CSID: 8949283/CSID: 25944197
-N-methoxyacetyl-valine	NOMe-Ac-Val	C8H13NO3	171.0895430000	CSID: 11856685
-N-desmethyldolaisoleuine/alpha-hydroxy-6-methyl-3-aminooctanoic acid	dDil/aC9:0-OH(2)-NH2(3)	C9H17NO2	171.1259290000	C(C(N)C(C)CC)(CC(O)=O)OC in CSID: 9938808/C(C(C(CCC(CC)C)N)O)(=O)O in CSID: 10475103
-N-acetyl-HydroxyOrnithine/D-N-acetyl-HydroxyOrnithine/N2-acetyl-N5-hydroxy-L-ornithine	Ac-OH-Orn/D-Ac-OH-Orn/N2Ac-OH-Orn	C7H12N2O3	172.0847920000	PDB: AHO/CSID: 3670289/CSID: 0
-tryptophanol	Trpol	C11H12N2	172.1000480000	CSID: 10234
-N-methyldichloropyrrole-2-carboxylic acid	MdCP	C6H3Cl2NO	174.9591700000	CSID: 21926880
-beta.beta-dimethyl-Methionine-S-oxide	bbMe2-O-Met	C7H13NO2S	175.0666990000	CSID: 29322228
-alpha-amino-phenyl-valeric acid	Apv	C11H13NO	175.0997140000	CSID: 262061
-Homotyrosine/N-methyltyrosine/beta-hydroxy-N-Methyl-Phenylalanine	Hty/NMe-Tyr/bOH-NMe-Phe	C10H11NO2	177.0789790000	CSID: 3365526/CSID: 453342/CSID: 14028021
-propenoyl-2-aminobutanoyloxazole acid	PAOA	C9H10N2O2	178.0742280000	C(C=CC1=COC(=N1)C(N)CC)(=O)O in CSID: 27026296
-2.4-dimethyl-dec-9-ynoic acid/10-methyl-2.trans4-undecanoic acid	C10:0:1(9)-Me(2.4)/iC12:2(2.t4)	C12H18O	178.1357650000	C(C(CC(CCCCC#C)C)C)(=O)O in CSID: 23076292/C(C=CC=CCCCCC(C)C)(O)=O in CSID: 24677772
-beta-hydroxy-tyrosine/3.4-dihydroxyphenylalanine	bOH-Tyr/diOH-Phe	C9H9NO3	179.0582430000	CSID: 13930867/CSID: 813
-proline-thiazole	Pro-Thz	C8H8N2OS	180.0357340000	C1=CSC(=N1)C2CCC(N2)C(=O)O in CSID: 8971346
-2-methyl-5-dodecenoic acid	C12:1(5)	C12H20O	180.1514150000	CSID: 4471802
-Anticapsin	Aca	C9H11NO3	181.0738930000	CSID: 2796855
-D-homoarginine	D-Har	C7H10N4O2	182.0803760000	CSID: 53295
-vinylogous arginine	v-Arg	C8H14N4O	182.1167610000	C(C(N)CCCNC(=N)N)=CC(=O)O in CSID: 8946030
-dodecanoic acid/isododecanoic acid	C12:0/iC12:0	C12H22O	182.1670650000	CSID: 3756/CID: 75942
-3-chloro-4-hydroxyphenylglycine	Cl-Hpg	C8H6ClNO2	183.0087060000	CSID: 3817439
-N-methyl-butenylthreonine/2-amino-8-oxo-decanoic acid	NMe-Bmt/C10:0-NH2(2)-oxo(8)	C10H17NO2	183.1259290000	CSID: 9944222/CSID: 16281719
-2.3-Dehydro-Tryptophan	dh-Trp	C11H8N2O	184.0636630000	CSID: 7991355
-ureido-4-oxovancosamine	U4oxo-Van	C8H12N2O3	184.0847920000	C1(C2(C(CC(O1)O)(C)NC(N2)=O)O)C in: NOR00711
-alpha-ketoarginine	k-Arg	C7H12N4O2	184.0960260000	C(C(C(CCCNC(=N)N)N)=O)(=O)O in CSID: 10477079
-3-hydroxy-undecanoic acid/3-hydroxy-isoundecanoic acid/3-hydroxy-2-methyl-decanoic acid/3-hydroxy-4-methyl-decanoic acid	C11:0-OH(3)/iC11:0-OH(3)/C10:0-Me(2)-OH(3)/C10:0-Me(4)-OH(3)	C11H20O2	184.1463300000	CSID: 2340495/CC(C)CCCCCC(CC(=O)O)O in: NOR00398/CSID: 13775620/CSID: 28533406
-Dolapyrrolidone	Dpy	C12H11NO	185.0840640000	CSID: 8735462
-Dolaisoleucine/8-hydroxy-2-amino-decanoic acid/9-hydroxy-2-amino-decanoic acid	Dil/C10:0-OH(8)-NH2(2)/C10:0-OH(9)-NH2(2)	C10H19NO2	185.1415790000	C(CC(O)=O)(OC)C(C(C)CC)NC in CSID: 7986684/CSID: 26949211/C(C(N)CCCCCCC(C)O)(=O)O in CSID: 10279723
-DL-Tryptophan/D-Tryptophan	Trp/D-Trp	C11H10N2O	186.0793130000	CSID: 1116/CSID: 8707
-hydrated alpha-ketoarginine	hk-Arg	C7H14N4O2	186.1116760000	C(C(C(CCCN=C(N)N)N)O)(=O)O in CSID: 8946570
-dehydro vinylogous tyrosine	dv-Tyr	C11H9NO2	187.0633290000	C(C(N)=CC1=CC=C(C=C1)O)=CC(=O)O in CSID: 8185737
-3.4-dihydroxyArginine	diOH-Arg	C6H12N4O3	188.0909400000	C(C(C(C(O)=O)N)O)(CN=C(N)N)O in CSID: 8801410
-vinylogous tyrosine/N-acetylphenylalanine	v-Tyr/Ac-Phe	C11H11NO2	189.0789790000	C(C(N)CC1=CC=C(C=C1)O)=CC(=O)O in CSID: 10477079/CSID: 1923
-kynurenine/D-kynurenine	Kyn/D-Kyn	C10H10N2O2	190.0742280000	CSID: 823/CID: 1152206
-coronafacic acid	CFA	C12H14O2	190.0993800000	CSID: 13300082
-N-methyl-4-methylamino-phenylalanine/N.O-dimethyl-tyrosinecarboxamid	NMe-MeA-Phe/NMe-OMe-TyrC	C11H14N2O	190.1106130000	CID: 21137790/CID: 19003692
-alpha-amino-hydroxyphenyl-valeric acid/N-methyl-homotyrosine/3-methyl-homotyrosine/ethylene inserted tyrosine/N.O-dimethyl-tyrosine/D-N.O-dimethyl-tyrosine	Ahv/NMe-Hty/3Me-Hty/e-Tyr/NMe-OMe-Tyr/D-NMe-OMe-Tyr	C11H13NO2	191.0946290000	C(C(=O)O)(CCCC1=CC=C(C=C1)O)N in CSID: 142959/C1=CC(=CC=C1CCC(C(=O)O)NC)O in CSID: 10477716/C1=CC(=CC=C1CC(C(C(=O)O)N)C)O in: NOR00265/C(C(N)CC1=CC=C(C=C1)O)CC(=O)O in CSID: 9977717/CID: 18925327/CID: 18925327
-10-methyl-2.trans4-dodecenoic acid	aC13:2(2.t4)	C13H20O	192.1514150000	C(C=CC=CCCCCC(CC)C)(O)=O in CSID: 24665012
-di-chloro-N-methyl-dehydroLeucine	Cl2-NMe-dhLeu	C7H9Cl2NO	193.0061200000	C(C(O)=O)(NC)=CC(C)C(Cl)Cl in CSID: 8701761
-beta-methoxy-tyrosine	bOMe-Tyr	C10H11NO3	193.0738930000	CSID: 16174140
-O-sulfate-2-hydroxy-3-methylpentanoic acid	OSu-Hmp	C6H10O5S	194.0248940000	C(C(C(CC)C)O[S](=O)(=O)O)(=O)O in CSID: 10477875
-methyloxazoline-isoleucine	MeOx-Ile	C11H18N2O	194.1419130000	C(N)(C(C)CC)C1=NC(C(C1)C)C(=O)O in CSID: 10477991
-11-methyl-3-dodecenoic acid/10-methyl-3-dodecenoic acid	iC13:1(3)/aC13:1(3)	C13H22O	194.1670650000	C(CC=CCCCCCCC(C)C)(O)=O in: NOR00296/C(CC=CCCCCCC(CC)C)(O)=O in: NOR00767
-di-chloro-N-methyl-Leucine	Cl2-NMe-Leu	C7H11Cl2NO	195.0217700000	C(C(O)=O)(NC)CC(C)C(Cl)Cl in CSID: 8773801
-3-hydroxy-5-dodecenoic acid/9-oxo-2.4-dimethyldecanoic acid/8-hydroxy-2.4.6-trimethyl-4-nonenoic acid	C12:1(5)-OH(3)/C10:0-Me(2.4)-oxo(9)/C9:1(4)-Me(2.4.6)-OH(8)	C12H20O2	196.1463300000	CSID: 10761118/C(C(CC(CCCCC(C)=O)C)C)(=O)O in CSID: 8946480/C(C(CC(=CC(CC(C)O)C)C)C)(O)=O in CSID: 8007368
-11-methyldodecanoic acid/10-methyldodecanoic acid	iC13:0/aC13:0	C13H24O	196.1827150000	CID: 33002/CSID: 2282934
-chloro-tyrosine	Cl-Tyr	C9H8ClNO2	197.0243570000	CSID: 106510
-2-amino-9.10-epoxi-8-oxodecanoic acid	C10:0-NH2(2)-Ep(9)-oxo(8)	C10H15NO3	197.1051930000	CSID: 11345228
-4-butenyl-4-methyl-N.4-methyl threonine	Me2-Bmt	C11H19NO2	197.1415790000	CSID: 4450325
-3-hydroxy-dodecanoic acid/3-hydroxy-isododecanoic acid/3-hydroxy-2-methyl-undecanoic acid	C12:0-OH(3)/iC12:0-OH(3)/C11:0-Me(2)-OH(3)	C12H22O2	198.1619800000	CSID: 85026/CID: 15089799/CSID: 13775586
-9-hydroxy-2-amino-8-oxo-decanoic acid	C10:0-OH(9)-NH2(2)-oxo(8)	C10H17NO3	199.1208430000	CSID: 25942012
-N-acetyl-N6-formyl-N6-hydroxyOrnithine	NAc-Fo-OH-Orn	C8H12N2O4	200.0797070000	C(C(=O)O)(NC(C)=O)CCCN(O)C=O in CSID: 3294
-N1-methyl-tryptophan	1Me-Trp	C12H12N2O	200.0949630000	CSID: 88584
-5-hydroxytryptophan/phototryptophan	OH-Trp/pTrp	C11H10N2O2	202.0742280000	CSID: 141/CID: 10331043
-N-methyl-4-dimethylamino-phenylalanine	NMe-Me2A-Phe	C12H16N2O	204.1262630000	CSID: 27594543
-vinylogous hydroxy tyrosine	v-OH-Tyr	C11H11NO3	205.0738930000	C(C(N)CC1=CC(=C(C=C1)O)O)=CC(=O)O in CSID: 9204437
-alpha-amino-methoxyphenyl-valeric acid	Amv	C12H15NO2	205.1102790000	CSID: 9681632
-N-Methyl-Lanthionine	NMe-Lan	C6H10N2O4S	206.0361280000	C(SCC(C(=O)O)N)C(C(O)=O)NO in: NOR00149
-3-nitrotyrosine	3NO2-Tyr	C9H8N2O4	208.0484070000	CSID: 205676
-7-tetradecenoic acid/12-methyl-3-tridecenoic acid	C14:1(7)/iC14:1(3)	C14H24O	208.1827150000	CSID: 10722652/PDB: LNG
-D-PhosphateAsparagine	D-PO-Asn	C4H7N2O6P	210.0041720000	C(C(C(C(O)=O)N)O[P](O)(=O)O)(=O)N in: NOR00025
-propenoyl-O-methylserinylthiazole acid	PMST	C9H10N2O2S	210.0462980000	C(C=CC1=CSC(=N1)C(N)COC)(=O)O in CSID: 8503913
-5-oxo-8-hydroxy-2.4.6-trimethyl-4-nonaneic acid	C9:1(Me4)-Me(2.4.6)-OH(8)-Oxo(5)	C12H18O3	210.1255940000	C(C(CC(C(C(CC(C)O)C)=O)=C)C)(O)=O in CSID: 8434247
-tetradecanoic acid/12-methyl-tridecanoic acid	C14:0/iC14:0	C14H26O	210.1983650000	PDB: MYR/CID: 520298
-Chloro-N-methyl-tyrosine/D-3-chloro-N-methyl-Tyrosine	Cl-NMe-Tyr/D-Cl-NMe-Tyr	C10H10ClNO2	211.0400070000	PDB: CNT/C(C(=O)O)(NC)CC1=CC(=C(C=C1)O)Cl in: NOR00614
-3-amino-tridecanoic acid	C13:0-NH2(3)	C13H25NO	211.1936140000	CSID: 26283438
-3-hydroxy-tridecanoic acid/3-hydroxy-isotridecanoic acid/3-hydroxy-10-methyl-dodecanoic acid	C13:0-OH(3)/iC13:0-OH(3)/aC13:0-OH(3)	C13H24O2	212.1776300000	CSID: 4472174/CID: 15089800/C(CC(CCCCCCC(CC)C)O)(O)=O in: NOR00857
-beta-hydroxy-chloro-tyrosine	bOH-Cl-Tyr	C9H8ClNO3	213.0192710000	CSID: 25938524
-3-amino-6-hydroxy-2-piperidone	Ahp	C9H14N2O4	214.0953570000	CSID: 25058696
-N-methyl-5-hydroxytryptophan/methoxytryptophan	NMe-OH-Trp/OMe-Trp	C12H12N2O2	216.0898780000	C(C(=O)O)(NC)CC1=C[N]C2=C1C=C(C=C2)O in CSID: 10476796/O(C(=O)[C@@H](N([H])[H])CC1=C[N](C2=CC=CC=C12)OC)[H] in CSID: 5293532
-2.6-diamino-7-hydroxyazelaic acid	Daz	C9H16N2O4	216.1110070000	CSID: 391749
-4-amino-7-guanidino-2.3-dihydroxyheptanoic acid	Agdha	C8H16N4O3	216.1222400000	CSID: 21377788
-3.5-dichloro-4-hydroxyphenylglycine	Cl2-Hpg	C8H5Cl2NO2	216.9697340000	CSID: 9804791
-DHP-methyloxazolinyl group	DMOG	C11H9NO4	219.0531580000	CSID: 12721
-N-methoxyacetyl-D-phenylalanine	NOMe-Ac-D-Phe	C12H13NO3	219.0895430000	CSID: 11859621
-D-6'-chloro-tryptophan	D-Cl-Trp	C11H9ClN2O	220.0403410000	C(C(=O)O)(N)CC1=NC2=C(C1)C=CC(=C2)Cl in CSID: 8094776
-dihydroxyphenylthiazol group	DHPT	C10H7NO3S	221.0146640000	CSID: 23110909
-12-methyl-3-tetradecenoic acid	aC15:1(3)	C15H26O	222.1983650000	C(CC=CCCCCCCCC(CC)C)(O)=O in: NOR00768
-2.3-dihydroxy-2.6.8-trimethyldeca-(4Z.6E)-dienoic acid/2.3-dihydroxy-trans4.trans6-tridecenoic acid	aC11:2(4.6)-Me(2.6)-OH(2.3)/C13:2(t4.t6)-OH(2.3)	C13H20O3	224.1412450000	C(C(C(C=CC(=CC(CC)C)C)O)(O)C)(O)=O in CSID: 4977118/C(C(C(C=CC=CCCCCCC)O)O)(O)=O in CSID: 4976886
-12-methyltetradecanoic acid	aC15:0	C15H28O	224.2140160000	CSID: 20368
-bromophenylalanine	Br-Phe	C9H8BrNO	224.9789160000	CSID: 77275
-3-amino-tetradecanoic acid/3-amino-isotetradecanoic acid	C14:0-NH2(3)/iC14:0-NH2(3)	C14H27NO	225.2092640000	CSID: 15571256/CID: 22471993
-3-hydroxy-tetradecanoic acid/3-hydroxy-12-methyl-tridecanoic acid	C14:0-OH(3)/iC14:0-OH(3)	C14H26O2	226.1932800000	CSID: 15252/CID: 22471995
-tri-chloro-N-methyl-dehydroLeucine	Cl3-NMe-dhLeu	C7H8Cl3NO	226.9671480000	C(C(O)=O)(NC)=CC(C)C(Cl)(Cl)Cl in CSID: 10477276
-N-acetyltryptophan	Ac-Trp	C13H12N2O2	228.0898780000	CSID: 1925
-beta.beta.N-trimethyltryptophan	bbMe-NMe-Trp	C14H16N2O	228.1262630000	C1=CC=CC2=C1C(=C[N]2)C(C(C(O)=O)NC)(C)C in CSID: 8158974
-3-hydroxy-2.2.4-trimethyl-7-hydroxydecanoic acid	C10:0-Me(2.2.4)-OH(3.7)	C13H24O3	228.1725450000	C(C(C(C(=O)O)(C)C)O)(CCC(CCC)O)C in CSID: 8184030
-tri-chloro-N-methyl-Leucine	Cl3-NMe-Leu	C7H10Cl3NO	228.9827980000	C(C(O)=O)(NC)CC(C)C(Cl)(Cl)Cl in CSID: 10477275
-thiazolylphenylalanine	Phe-Thz	C12H10N2OS	230.0513840000	C(N)(CC1=CC=CC=C1)C2=NC(=CS2)C(O)=O in CSID: 8593238
-D-2-carboxy-tryptophan	D-COOH-Trp	C12H10N2O3	230.0691420000	C(C(O)=O)(N)CC1=C([N]C2=C1C=CC=C2)C(=O)O in CSID: 7987591
-N-methyl-6-chloro-tryptophan	NMe-Cl-Trp	C12H11ClN2O	234.0559910000	C(C(=O)O)(NC)CC1=C[N]C2=C1C=CC(=C2)Cl in CSID: 8805002
-7-hexadecenoic acid/9-hexadecenoic acid	C16:1(7)/C16:1(9)	C16H28O	236.2140160000	CSID: 4895966/CSID: 4445872
-2.3-dihydroxy-trans4.trans6-tetradecenoic acid/2.6.8-trimethyl-5.7-dihydroxy-trans2.trans8-undecenoic acid	C14:2(t4.t6)-OH(2.3)/C11:2(t2.t8)-Me(2.6.8)-OH(5.7)	C14H22O3	238.1568950000	C(C(C(C=CC=CCCCCCCC)O)O)(O)=O in CSID: 8924310/C(C(=CCC(C(C(C(=CCC)C)O)C)O)C)(O)=O in CSID: 10481263
-hexadecanoic acid	C16:0	C16H30O	238.2296660000	CSID: 960
-beta-methyl-bromophenylalanine	bMe-Br-Phe	C10H10BrNO	238.9945660000	C(C(=O)O)(C(C1=CC=C(C=C1)Br)C)N in CSID: 10475327
-3-amino-pentadecanoic acid/3-amino-isopentadecanoic acid/3-amino-12-methyl-tetradecanoic acid	C15:0-NH2(3)/iC15:0-NH2(3)/aC15:0-NH2(3)	C15H29NO	239.2249150000	CSID: 26283439/C(CC(CCCCCCCCCC(C)C)N)(O)=O in: NOR00784/C(CC(CCCCCCCCC(CC)C)N)(O)=O in: NOR00785
-3-hydroxy-13-methyltetradecanoic acid/3-hydroxy-pentadecanoic acid/3-hydroxy-isopentadecanoic acid/3-hydroxy-12-methyl-tetradecanoic acid	C14:0-Me(13)-OH(3)/C15:0-OH(3)/iC15:0-OH(3)/aC15:0-OH(3)	C15H28O2	240.2089300000	CSID: 9218624/CSID: 158374/CSID: 9218624/C(CC(CCCCCCCCC(CC)C)O)(O)=O in: NOR00211
-bromotyrosine/beta-hydroxy-bromophenylalanine	Br-Tyr/bOH-Br-Phe	C9H8BrNO2	240.9738310000	CSID: 131083/CSID: 19757850
-beta.beta.N1.N-tetramethyltryptophan	bbNMe-NMe-Trp	C15H18N2O	242.1419130000	C1=CC=CC2=C1C(=C[N]2C)C(C(C(O)=O)NC)(C)C in CSID: 8570259
-3.4-dihydroxy-tetradecanoic acid/ 3-hydroxy-2.2.4-trimethyl-7-methoxydecanoic acid	C14:0-OH(3.4)/C10:0-Me(2.2.4)-OH(3)-OMe(7)	C14H26O3	242.1881950000	CID: 22667431/CSID: 28587148
-3-amino-4-hydroxy-6-methyl-8-phenyl-5.7-octadienoic acid	C8:2(5.7)-Me(6)-OH(4)-NH2(3)-Ph(8)	C15H17NO2	243.1259290000	C(CC(C(C=C(C=CC1=CC=CC=C1)C)O)N)(=O)O in CSID: 10475327
-tri-chloro-2-hydroxy-N-methyl-Leucine/tri-chloro-5-hydroxy-N-methyl-Leucine	Cl3-2OH-NMe-Leu/Cl3-5OH-NMe-Leu	C7H10Cl3NO2	244.9777130000	C(C(O)=O)(NC)(CC(C)C(Cl)(Cl)Cl)O in CSID: 10477276/C(C(O)=O)(NC)CC(CO)C(Cl)(Cl)Cl in: NOR00511
-N-methyl-6-chloro-5-hydroxytryptophan	NMe-Cl-OH-Trp	C12H11ClN2O2	250.0509060000	C(C(=O)O)(NC)CC1=C[N]C2=C1C=C(C(=C2)Cl)O in CSID: 10473575
-2.3-dihydroxy-trans4.trans6-pentadecenoic acid	C15:2(t4.t6)-OH(2.3)	C15H24O3	252.1725450000	C(C(C(C=CC=CCCCCCCCC)O)O)(O)=O in CSID: 4976888
-3-hydroxy-9-hexadecenoic acid	C16:1(9)-OH(3)	C16H28O2	252.2089300000	C(CC(CCCCCC=CCCCCCC)O)(O)=O in: NOR00720
-3-amino-hexadecanoic acid/3-amino-isohexadecanoic acid	C16:0-NH2(3)/iC16:0-NH2(3)	C16H31NO	253.2405650000	CSID: 24597602/C(CC(CCCCCCCCCCC(C)C)N)(O)=O in: NOR00793
-3-hydroxy-hexadecanoic acid/3-hydroxy-isohexadecanoic acid	C16:0-OH(3)/iC16:0-OH(3)	C16H30O2	254.2245800000	CSID: 266538/C(CC(CCCCCCCCCCC(C)C)O)(O)=O in: NOR00897
-D-3-bromo-N-methyl-Tyrosine	D-Br-NMe-Tyr	C10H10BrNO2	254.9894810000	CSID: 2128826
-pyoverdin Pa A chromophore	ChrPaA	C13H11N3O3	257.0800410000	C1=C(C(=CC2=C1N3C(C(=C2)N)=NC(CC3)C(O)=O)O)O in CSID: 0
-N1-carboxy-bichomotryptophan	N1-COOH-bhTrp	C14H14N2O3	258.1004420000	C(CC1=C[N](C2=C1C=CC=C2)C(=O)O)CC(C(=O)O)N in CSID: 9968260
-isopyoverdin chromophore/pyoverdin chromophore	ChrI/ChrP	C13H13N3O3	259.0956910000	C1=C(C(=CC2=C1N3C(C(=C2)N)NC(CC3)C(O)=O)O)O in: NOR00163/C1=C(C(=CC2=C1N3C(C(=C2)N)NC(CC3)C(O)=O)O)O in CID: 5289234
-5.6-dihydropyoverdin chromophore	ChrD	C13H15N3O3	261.1113410000	C1=C(C(=CC2=C1N3C(C(N)C2)NCCC3C(O)=O)O)O in: NOR00903
-D-6-chloro-N2-formamidotryptophan	D-Cl-CONH2-Trp	C12H10ClN3O2	263.0461550000	C(C(O)=O)(N)CC1=C[N](C2=C1C=CC(=C2)Cl)C(=O)N in CSID: 8138519
-3-amino-8-phenyl-2.4.5-trihydroxyoct-7-enoic acid	C8:1(7)-OH(2.4.5)-NH2(3)-Ph(8)	C14H17NO4	263.1157580000	CSID: 29330841
-5-bromo-tryptophan	Br-Trp	C11H9BrN2O	263.9898150000	CSID: 87339
-9-octadecenoic acid	C18:1(9)	C18H32O	264.2453160000	CSID: 553123
-8.10-Dimethyl-9-hydroxy-7-methoxytridecadienoic acid	DHMDA	C16H26O3	266.1881950000	C(C(C(CCC)C)O)(C(C=CC=CCC(=O)O)OC)C in CSID: 10479168
-3-amino-14-methyl-hexadecanoic acid/3-amino-15-methyl-hexadecanoic acid	aC17:0-NH2(3)/iC17:0-NH2(3)	C17H33NO	267.2562150000	C(CC(CCCCCCCCCCC(CC)C)N)(O)=O in CSID: 2340866/C(CC(CCCCCCCCCCCC(C)C)N)(O)=O in: NOR00801
-3-hydroxy-14-methyl-hexadecanoic acid/3-hydroxy-15-methyl-hexadecanoic acid	aC17:0-OH(3)/iC17:0-OH(3)	C17H32O2	268.2402300000	C(CC(CCCCCCCCCCC(CC)C)O)(O)=O in: NOR00900/CSID: 141849
-3.4-dihydroxy-hexadecanoic acid	C16:0-OH(3.4)	C16H30O3	270.2194950000	CID: 22348653
-4-propenoyl-2-tyrosylthiazole acid	PTTA	C14H12N2O2S	272.0619480000	C(O)(=O)C=CC1=CSC(=N1)C(N)CC2=CC=C(C=C2)O in CSID: 16738243
-N-methyl-2-Bromo-tryptophan	NMe-Br-Trp	C12H11BrN2O	278.0054650000	C(C(=O)O)(NC)CC1=C([N]C2=C1C=CC=C2)Br in CSID: 8007368
-2-bromo-5-hydroxytryptophan	Br-OH-Trp	C11H9BrN2O2	279.9847300000	CSID: 643874
-3-hydroxy-9-octadecenoic acid	C18:1(9)-OH(3)	C18H32O2	280.2402300000	C(CC(CCCCCC=CCCCCCCCC)O)(O)=O in: NOR00724
-azotobactins chromophore	ChrA	C14H11N3O4	285.0749560000	C1=C(C(=CC2=C1N4C3C(=C2)NC(N3CCC4C(O)=O)=O)O)O in: NOR00208
-O-demethyl-Adda	DMAdda	C19H25NO2	299.1885290000	C(C(C(C=CC(=CC(C(CC1=CC=CC=C1)O)C)C)N)C)(O)=O in: NOR00129
-D-3-iodo-N-methyl-Tyrosine	D-I-NMe-Tyr	C10H10INO2	302.9756110000	C(C(=O)O)(NC)CC1=CC(=C(C=C1)O)I in CSID: 9017332
-actinomycin chromophore	ChrAct	C16H10N2O5	310.0589710000	CSID: 86817
-3-amino-9-methoxy-2.6.8-trimethyl-10-phenyldeca-4.6-dienoic acid	Adda	C20H27NO2	313.2041790000	CSID: 10471100
-3-amino-4-hydroxy-6-methyl-8-(p-bromophenyl)-5.7-octadienoic acid	C8:2(5.7)-Me(6)-OH(4)-NH2(3)-brPh(8)	C15H16BrNO2	321.0364310000	C(CC(C(C=C(C=CC1=CC=C(C=C1)Br)C)O)N)(=O)O in CSID: 10476834
-3-amino-6-methyl-12-phenyl-2.4.5-trihydroxydodeca-7.9.11-trienoic acid	C12:3(7.9.11)-Me(6)-OH(2.4.5)-NH2(3)-Ph(12)	C19H23NO4	329.1627080000	C(C(C(C(C(C(C=CC=CC=CC1=CC=CC=C1)C)O)O)N)O)(O)=O in CSID: 8923613
-3-amino-10-(p-ethoxyphenyl)-2.4.5-trihydroxydeca-7.9-dienoic acid	C10:2(7.9)-OH(2.4.5)-NH2(3)-ePh(10)	C18H23NO5	333.1576230000	CSID: 29330839
-O-Acetyl-O-demethylAdda	ADMAdda	C21H27NO3	341.1990940000	C(C(C(C=CC(=CC(C(CC1=CC=CC=C1)OC(C)=O)C)C)N)C)(O)=O in: NOR00144
-3-amino-6.10-dimethyl-12-phenyl-2.4.5-trihydroxydodeca-7.9.11-trienoic acid	C12:3(7.9.11)-Me(6.10)-OH(2.4.5)-NH2(3)-Ph(12)	C20H25NO4	343.1783580000	C(C(C(C(C(C(C=CC=C(C=CC1=CC=CC=C1)C)C)O)O)N)O)(O)=O in CSID: 10187168
-3-amino-6-methyl-12-(p-methoxyphenyl)-2.4.5-trihydroxydodec-11-enoic acid	C12:1(11)-Me(6)-OH(2.4.5)-NH2(3)-mPhe(11)	C20H29NO5	363.2045730000	CSID: 29330842
+Ethanolamine	Eta	C2H5N	43.0421990000		CSID: 13835336
+Glycine	Gly	C2H3NO	57.0214640000		CSID: 730
+pyrrolidone	Pyr	C4H5N	67.0421990000		CSID: 11530
+dehydroalanine	dh-Ala	C3H3NO	69.0214640000		CSID: 110510
+pyruvic acid	Pya	C3H2O2	70.0054790000		CSID: 1031
+butanoic acid	C4:0	C4H6O	70.0418650000		CSID: 259
+DL-Alanine/D-Alanine/beta-Alanine/N-Methyl-Glycine	Ala/D-Ala/bAla/NMe-Gly	C3H5NO	71.0371140000		CSID: 582/CSID: 64234/CSID: 234/CSID: 1057
+Lactic acid/D-lactic acid	Lac/D-Lac	C3H4O2	72.0211290000		CSID: 592/CSID: 55423
+Serinol	Serol	C3H7NO	73.0527640000		CSID: 61591
+2.3-dehydro-2-aminobutyric acid/homoserine lactone/N-Methyl-dehydroalanine/hydroxy pyrrolidone	dhAbu/HseL/NMe-Dha/OH-Pyr	C4H5NO	83.0371140000		CSID: 4952645/CSID: 66194/CSID: 118845/CSID: 134682
+2-hydroxy-3-butenoic acid	C4:1(3)-OH(2)	C4H4O2	84.0211290000		CSID: 141066
+2-methyl-butanoic acid	C4:0-Me(2)	C5H8O	84.0575150000		CSID: 8012
+alpha-formylGlycine	aFo-Gly	C3H3NO2	85.0163780000		CSID: 28
+N-Methyl-L-alanine/N-methyl-beta-alanine/alpha-aminobutyric acid/D-alpha-aminobutyric acid/2-Methylalanine/methyl alaninate	NMe-Ala/NMe-bAla/Abu/D-Abu/Aib/D-3OMe-Ala	C4H7NO	85.0527640000		CSID: 4450824/CSID: 68396/PDB: ABA/PDB: DBB/CSID: 5891/CSID: 99878
+isovalinol/valinol	Ivalol/Valol	C5H11N	85.0891490000		CSID: 8329525/CSID: 71352
+3-hydroxybutanoic acid	C4:0-OH(3)	C4H6O2	86.0367790000		CSID: 428
+2.3-Diaminopropionic acid	Dpr	C3H6N2O	86.0480130000		CSID: 357
+DL-Serine/D-Serine/isoserine	Ser/D-Ser/Iser	C3H5NO2	87.0320280000		CSID: 597/CSID: 64231/CSID: 10793
+Sorbic acid	C6:2(t2.t4)	C6H6O	94.0418650000		CSID: 558605
+methyl-succinimide	Me-Suc	C5H5NO	95.0371140000		CSID: 122158
+proline carboxamid	ProC	C5H8N2	96.0687480000		CSID: 479142
+DL-Proline/D-Proline/2-methylamino-2-dehydrobutyric acid/norcoronamic acid	Pro/D-Pro/2Dh-Mabu/norCMA	C5H7NO	97.0527640000		CSID: 594/CSID: 8640/CSID: 16743754/CSID: 28708240
+3-methylvaleric acid/hexanoic acid	Me-Vaa/C6:0	C6H10O	98.0731650000		CSID: 7469/CSID: 8552
+N-formyl-Alanine/D-N-formyl-Alanine	NFo-Ala/D-NFo-Ala	C4H5NO2	99.0320280000		CSID: 72251/CSID: 72251
+DL-Valine/D-Valine/Isovaline/D-Isovaline/Norvaline/D-Norvaline/2-methyl-3-aminobutanoic acid/N-dimethyl-Alanine/3-amino-pentanoic acid	Val/D-Val/Ival/D-Ival/Nva/D-Nva/Mab/NdMe-Ala/C5:0-NH2(3)	C5H9NO	99.0684140000		CSID: 1148/CSID: 64635/CSID: 85483/PDB: DIV/CSID: 801/CSID: 388660/CSID: 471786/CSID: 9962964/CSID: 11271826
+Leucinol/Isoleucinol	Leuol/Ileol	C6H13N	99.1047990000		CSID: 71362/CSID: 82355
+2-hydroxy-3-epoxy-butanoic acid	C4:0-OH(2)-Ep(3)	C4H4O3	100.0160440000		CSID: 15475591
+Succinic acid	Suc	C4H4O3	100.0160440000		CSID: 7634
+2-hydroxyisovaleric acid/D-2-hydroxyisovalerate	Hiv/D-Hiv	C5H8O2	100.0524300000		CSID: 90190/CID: 5289545
+2.4-diaminobutyric acid/D-2.4-diaminobutyric acid/2.3-diaminobutyric acid/(2S.3S)-2.3-diaminobutyric acid/(2R.3R)-2.3-diaminobutyric acid	Dab/D-Dab/Dbu/L-Dbu/D-Dbu	C4H8N2O	100.0636630000		CSID: 457/CID: 638153/CSID: 4475641/CID: 11768553/PDB: VDL
+dehydro-cysteine	dhCys	C3H3NOS	100.9935340000		CSID: 24784832
+Threonine/D-Threonine/allo-Threonine/D-allo-Threonine/Homoserine/D-Homoserine/N-Methyl-Serine/N-Methyl-D-Serine/4-amino-3-hydroxybutyric acid	Thr/D-Thr/aThr/D-aThr/Hse/D-Hse/NMe-Ser/D-NMe-Ser/OH-4Abu	C4H7NO2	101.0476780000		PDB: THR/PDB: DTH/PDB: ALO/CSID: 81824/CSID: 758/CSID: 2006329/CSID: 481791/PDB: DSE/CSID: 2064
+2.3-dihydroxy-butanoic acid	C4:0-OH(2.3)	C4H6O3	102.0316940000		CSID: 219301
+DL-Cysteine	Cys	C3H5NOS	103.0091840000		CSID: 574
+benzoic acid	Bz	C7H4O	104.0262150000		CSID: 238
+N-methylglutamine	NMe-Gln	C6H10N2	110.0843980000		CSID: 10652941
+4-oxo-proline/pyroglutamic acid	4oxo-Pro/pGlu	C5H5NO2	111.0320280000		CSID: 366185/CSID: 485
+3-Methylproline/4-Methylproline/homoproline/D-homoproline/coronamic acid	3Me-Pro/4Me-Pro/Hpr/D-Hpr/CMA	C6H9NO	111.0684140000		CSID: 10610754/CSID: 312597/CSID: 826/CSID: 643442/CSID: 117751
+keto-Leucine/2-epoxy-hexanoic acid/(2E)-5-Hydroxy-3-methyl-2-pentenoic acid	k-Leu/C6:0-Ep(2)/OH-MP	C6H8O2	112.0524300000		CSID: 69/CSID: 14066572/CSID: 32988805
+Hydroxy-cycloOrnithine/D-Hydroxy-cycloOrnithine	OH-cOrn/D-OH-cOrn	C5H8N2O	112.0636630000		CSID: 13539649/CSID: 13539649
+heptanoic acid/5-methyl-hexanoic acid	C7:0/iC7:0	C7H12O	112.0888150000		CSID: 7803/CID: 12344
+aziridine dicarboxylic acid	Azd	C4H3NO3	113.0112930000		CSID: 11582505
+3-Hydroxyproline/4-Hydroxyproline/D-Hydroxyproline/2-formamidobutanoic acid	3OH-Pro/4OH-Pro/D-4OH-Pro/NFo-D-Abu	C5H7NO2	113.0476780000		CSID: 486216/PDB: HYP/CID: 440014/CSID: 486348
+Leucine/D-Leucine/Isoleucine/D-Isoleucine/allo-Isoleucine/D-allo-Isoleucine/N-Methyl-L-valine/D-N-Methylvaline/3-Methylvaline/D-tert-Leu/2-methyl-3-aminopentanoic acid/D-N-methyl-norvaline	Leu/D-Leu/Ile/D-Ile/aIle/D-aIle/NMe-Val/D-NMe-Val/t-Leu/D-t-Leu/Map/D-NMe-Nva	C6H11NO	113.0840640000		CSID: 834/CSID: 388617/CSID: 769/CSID: 69017/CSID: 89698/CSID: 85019/CSID: 4225/CSID: 4225/CSID: 270637/CID: 6950340/CSID: 11643060/CSID: 10652938
+hydroxyacetyl propionyl/pentanedioic acid	Hap/Pda	C5H6O3	114.0316940000		C(C(C(CO)=O)C)(=O)O in CSID: 10477731/CSID: 723
+DL-Asparagine/D-Asparagine/N1-formyl-2.3-Diaminopropionic acid	Asn/D-Asn/NFo-Dpr	C4H6N2O2	114.0429270000		PDB: ASN/PDB: DSG/C(C(CN)NC=O)(=O)O in CSID: 8873525
+D-Leucic acid (2-hydroxy-4-methylpentanoic acid)/(R)-Leucic acid/3-hydroxyhexanoic acid/2-hydroxy-3-methyl-pentanoic acid/D-2-hydroxy-3-methyl-pentanoic acid	C5:0-Me(4)-OH(2)/4Me-D-Hva/C6:0-OH(3)/Hmp/D-Hmp	C6H10O2	114.0680800000		CSID: 83753/CSID: 388986/CSID: 133518/CSID: 144317/CSID: 144317
+DL-Ornithine/D-Ornithine	Orn/D-Orn	C5H10N2O	114.0793130000		CSID: 380/CSID: 64236
+DL-Aspartic acid/D-Aspartic acid/N-formyl-isoserine	Asp/D-Asp/NFo-Iser	C4H5NO3	115.0269430000		CSID: 411/CSID: 75697/C(C(C(=O)O)O)NC=O in CSID: 8503913
+beta-hydroxyvaline/D-beta-hydroxyvaline/N-Methylthreonine/O-Methylthreonine	bOH-Val/D-bOH-Val/NMe-Thr/OMe-Thr	C5H9NO2	115.0633290000		CSID: 244525/CID: 192763/CSID: 5373925/CSID: 193545
+2.3-dihydroxy-3-methylbutanoic acid/2.4-dihydroxy-3-methylbutanoic acid	iC5:0-OH(2.3)/iC5:0-OH(2.4)	C5H8O3	116.0473440000		CSID: 657/C(C(C(CO)C)O)(=O)O in: NOR00082
+2-Methylcysteine/Methylcysteine	aMe-Cys/NMe-Cys	C4H7NOS	117.0248350000		CSID: 8233116/CSID: 2074082
+4-Hydroxythreonine	4OH-Thr	C4H7NO3	117.0425930000		CSID: 3137512
+2.3.4-trihydroxy-butanoic acid	C4:0-OH(2.3.4)	C4H6O4	118.0266090000		CSID: 388628
+phenylacetic acid	Pha	C8H6O	118.0418650000		CSID: 10181341
+4-Hydroxybenzoic acid	pOH-Bz	C7H4O2	120.0211290000		CSID: 132
+trans2.trans4.trans6-trioctaneic acid	C8:3(t2.t4.t6)	C8H8O	120.0575150000		CSID: 4520024
+hydroxypicolinic acid	Hpa	C6H3NO2	121.0163780000		CSID: 12827
+oct-7-ynoic acid/2.trans4-octenoic acid	C8:0:1(7)/C8:2(2.t4)	C8H10O	122.0731650000		CSID: 4472125/CSID: 4944992
+4-oxo-5-methylproline/4-oxo-homoproline/N-Formyl-Proline	4oxo-5Me-Pro/4oxo-Hpr/NFo-Pro	C6H7NO2	125.0476780000		CSID: 2564339/CSID: 10739339/CSID: 87055
+octanoic acid/6-methylheptanoic acid	C8:0/iC8:0	C8H14O	126.1044650000		CSID: 370/CSID: 81904
+beta-ureido-dehydroAlanine	bU-dAla	C4H5N3O2	127.0381760000		PDB: UAL
+N-formyl-Valine/N-Acetyl-2-aminoisobutyric acid/3-Hydroxy-5-methylproline	NFo-Val/Ac-Aib/3OH-5Me-Pro	C6H9NO2	127.0633290000		CSID: 90479/CSID: 203779/CSID: 3823469
+N-Methyl-Leucine/D-N-methyl-Leucine/N-Methyl-Isoleucine/N-methyl-alloIsoleucine/D-N-methyl-alloIsoleucine/beta-methylisoleucine/homoisoleucine/alpha-ethylnorvaline/Dolavaline/2-methyl-3-aminohexadecanoic acid	NMe-Leu/D-NMe-Leu/NMe-Ile/NMe-aIle/D-NMe-aIle/bMe-Ile/Hil/Et-Nva/Dov/C6:0-Me(2)-NH2(3)	C7H13NO	127.0997140000		CSID: 493595/CSID: 493595/CSID: 487199/CCC(C)C(C(=O)O)NC in: NOR00428/CCC(C)C(C(=O)O)NC in: NOR00428/CSID: 19951406/CSID: 454232/CSID: 452678/CSID: 10731564/CSID: 21378848
+DL-Glutamine/D-Glutamine/N-methylasparagine/beta-methyl-asparagine/D-N2-methyl-asparagine/N1-acetyl-2.3-Diaminopropionic acid	Gln/D-Gln/NMe-Asn/bMe-Asn/D-N2Me-Asn/NAc-Dpr	C5H8N2O2	128.0585780000		PDB: GLN/PDB: DGN/CSID: 311563/CSID: 2284493/CSID: 288387/C(C(CN)NC(C)=O)(=O)O in CSID: 8570696
+3-methoxy-hexanoic acid/3-hydroxy-heptanoic acid	C6:0-OMe(3)/C7:0-OH(3)	C7H12O2	128.0837300000		CSID: 277923/CSID: 2340494
+DL-Lysine/D-Lysine/beta lysine/N-Hydroxy-histamine	Lys/D-Lys/bLys/N-OH-Hta	C6H12N2O	128.0949630000		CSID: 843/CSID: 51793/PDB: KBE/C1(CCCN1)CCNO in CSID: 4589228
+DL-Glutamic acid/D-Glutamic Acid/beta-methyl-aspartic acid/D-beta-methyl-aspartic acid/beta-methoxy-aspartic acid/O-acetyl-Serine	Glu/D-Glu/bMe-Asp/D-bMe-Asp/bOMe-Asp/Ac-Ser	C5H7NO3	129.0425930000		CSID: 591/PDB: DGL/PDB: 2AS/PDB: ACB/CSID: 92764/CSID: 184
+L-acosamine/3-hydroxyleucine/beta-hydroxy-N-Methyl-Valine/gamma-hydroxy-N-Methyl-Valine/L-ristosamine	Aco/3OH-Leu/bOH-NMe-Val/gOH-NMe-Val/Ria	C6H11NO2	129.0789790000		CSID: 370989/CSID: 244507/CSID: 9205156/CID: 12439044/CSID: 370989
+2-hydroxy-3-methyl-butanedioic acid	iC5:0-OH(2)-CA(4)	C5H6O4	130.0266090000		CSID: 485839
+Hydroxyasparagine/D-HydroxyAsparagine	OH-Asn/D-OH-Asn	C4H6N2O3	130.0378420000		CSID: 3670287/CSID: 3670287
+alpha-guanidino Serine	gSer	C3H6N4O2	130.0490750000		C(C(=O)O)(N)(O)NC(=N)N in: NOR00426
+2.3-dihydroxy-3-methylpentanoic acid	aC6:0-OH(2.3)	C6H10O3	130.0629940000		CSID: 7
+N5-hydroxy ornithine/D-N5-HydroxyOrnithine/hydroxy-beta lysine	OH-Orn/D-OH-Orn/OH-bLys	C5H10N2O2	130.0742280000		CSID: 148381/C(CC(C(=O)O)N)CNO in: NOR00205/C(NCC(=O)O)(CCN)O in: NOR00634
+Hydroxyaspartic acid/D-Hydroxyaspartic acid	OH-Asp/D-OH-Asp	C4H5NO4	131.0218580000		CSID: 5232/CSID: 5232
+Methionine/N.S-dimethylcysteine	Met/diMe-Cys	C5H9NOS	131.0404850000		CSID: 853/CSID: 4450935
+arabinose/lyxose	Ara/Lyx	C5H8O4	132.0422590000		CSID: 224/CSID: 831
+L-Olivose	Oli	C6H12O3	132.0786440000		CSID: 164228
+PhenylGlycine/D-PhenylGlycine	Ph-Gly/D-ph-Gly	C8H7NO	133.0527640000		CSID: 3732/PDB: PG9
+phenylalaninol	Pheol	C9H11N	133.0891490000		CSID: 69116
+4-Chloro-Threonine	4Cl-Thr	C4H6ClNO2	135.0087060000		CSID: 111708
+2.3-dihydroxy-4-chloro-butanoic acid	C4:0-OH(2.3)-Cl(4)	C4H5ClO3	135.9927220000		CSID: 25900403
+2.3-dihydroxybenzoic acid	diOH-Bz	C7H4O3	136.0160440000		CSID: 18
+2-methyl-7-octynoic acid/2.trans4-7-methyl-octenoic acid	C8:0:1(7)-Me(2)/iC9:2(2.t4)	C9H12O	136.0888150000		CSID: 24770189/CSID: 10761068
+DL-Histidine	His	C6H7N3O	137.0589120000		CSID: 752
+dehydropyrrolidone	dPyr	C6H6N2O2	138.0429270000		C1(CC(C(=CC(=O)O)N1)N)=O in CSID: 10199318
+acetylproline/2.3-dimethylpyroglutamic acid	Ac-Pro/2Me-3Me-pGlu	C7H9NO2	139.0633290000		CSID: 285677/CSID: 13080150
+5.5-dimethyl-2-oxo-hexanoic acid	C6:0-Me(5.5)-oxo(2)	C8H12O2	140.0837300000		CID: 21197379
+argininal	Argal	C6H12N4	140.1061960000		CSID: 10655329
+Nonanoic acid/d-6-Methyloctanoic acid/7-Methyloctanoic acid	C9:0/aC9:0/iC9:0	C9H16O	140.1201150000		CSID: 7866/CSID: 10015/CSID: 31022
+N-methylchloropyrrole	MCP	C6H4ClNO	140.9981420000		CSID: 7404981
+N-Acetylisovaline/N-Acetylvaline/N-Formylisoleucine/N-Formylleucin/4-Amino-2.2-dimethyl-3-oxopentanoic acid/4-oxovancosamine	Ac-Ival/Ac-Val/NFo-Ile/NFo-Leu/Ibu/4oxo-Van	C7H11NO2	141.0789790000		CSID: 272193/CSID: 198159/CSID: 383482/CSID: 90475/CSID: 29322188/C1(C(C(CC(O1)O)(C)N)=O)C in CSID: 10249894
+N-dimethyl-leucine/N.beta-dimethyl-leucine/O-acetyl-leucinol/N.O-dimethyl-isoleucine	NdMe-Leu/NMe-bMe-Leu/OAc-Leuol/NMe-OMe-Ile	C8H15NO	141.1153640000		CSID: 500040/CID: 15385160/CID: 23037829/CSID: 27194495
+beta-methylglutamine/D-beta-methylglutamine	bMe-Gln/D-bMe-Gln	C6H10N2O2	142.0742280000		CID: 44602399/CSID: 24604116
+3-hydroxy-octanoic acid/2.2-dimethyl-3-hydroxyhexanoic acid/3-hydroxy-2-methyl-heptanoic acid	C8:0-OH(3)/C6:0-Me(2.2)-OH(3)/C7:0-Me(2)-OH(3)	C8H14O2	142.0993800000		CSID: 24791/CSID: 21418738/CSID: 27143447
+3-Methyl-Glutamic acid/Glutamic Acid methyl ester/D-Glutamic Acid methyl ester/D-Glutamic Acid methyl ester/2-Aminoadipic acid	3Me-Glu/MeO-Glu/D-MeO-Glu/MeO-D-Glu/Aad	C6H9NO3	143.0582430000		CSID: 207514/CSID: 66546/CSID: 66546/CSID: 66546/CSID: 456
+L-actinosamine/L-eremosamine/norstatine/Vancosamine/N-methyl-hydroxyisoleucine	Act/Ere/Nst/Van/NMe-OH-Ile	C7H13NO2	143.0946290000		CID: 20377364/CSID: 9542085/CSID: 151726/CSID: 164304/CSID: 24770217
+beta-hydroxyglutamine/D-beta-hydroxy-N2-methyl-asparagine/D-beta-hydroxy-N2-methyl-asparagine	OH-Gln/Me-OH-Asn/D-N2Me-bOH-Asn	C5H8N2O3	144.0534920000		CID: 22592766/CSID: 24604117/C(C(=O)O)(N)C(C(=O)NC)O in: NOR00669
+methoxyaspartic acid	OMe-Asp	C5H7NO4	145.0375080000		C(C(C(C(=O)O)N)=[O]C)(=O)O in: NOR00717
+3.5-hydroxy-4-amino-hexadecanoic acid	C6:0-OH(3.5)-NH2(4)	C6H11NO3	145.0738930000		C(CC(C(C(C)O)N)O)(O)=O in: NOR00444
+L-rhamnose	Rha	C6H10O4	146.0579090000		CSID: 190747
+Methionine-S-oxide	O-Met	C5H9NO2S	147.0353990000		CSID: 824
+Chloro-Isoleucine	Cl-Ile	C6H10ClNO	147.0450920000		C(C(O)=O)(N)C(C(C)Cl)C in CSID: 10269389
+DL-Phenylalanine/D-Phenylalanine/beta-phenylalanine/D-beta-phenylalanine/N-methyl-phenylglycine	Phe/D-Phe/bPhe/D-bPhe/NMe-Ph-Gly	C9H9NO	147.0684140000		CSID: 969/CSID: 64639/CSID: 62403/CSID: 598357/CSID: 198596
+2-hydroxyphenyl-2-oxo-ethanoic acid	Hpoe	C8H4O3	148.0160440000		CSID: 348
+Phenyl-lactate/D-Phenyl-lactate	Ph-Lac/D-Ph-Lac	C9H8O2	148.0524300000		CSID: 3715/CID: 643327
+HydroxyPhenylGlycine/D-HydroxyPhenylGlycine	Hpg/D-Hpg	C8H7NO2	149.0476780000		CSID: 83189/CID: 89853
+2.trans4-8-methyl-noneoic acid	iC10:2(2.t4)	C10H14O	150.1044650000		C(C=CC=CCCC(C)C)(O)=O in CSID: 16736750
+cysteic acid/D-cysteic acid	CysA/D-CysA	C3H5NO4S	150.9939280000		PDB: OCS/PDB: 00C
+D-4-fluoroPhenylGlycin	D-F-ph-Gly	C8H6FNO	151.0433430000		CSID: 88776
+3-amino-2-methyloct-7-ynoic acid	C8:0:1(7)-Me(2)-NH2(3)	C9H13NO	151.0997140000		C(CCCC#C)(C(C(=O)O)C)N in CSID: 8230475
+2-methyl-3-hydroxy-7-octynoic acid	C8:0:1(7)-Me(2)-OH(3)	C9H12O2	152.0837300000		CSID: 9964309
+2-methyl-8-noneic acid	C9:1(8)-Me(2)	C10H16O	152.1201150000		CID: 17824924
+Hydroxyhistidine	OH-His	C6H7N3O2	153.0538260000		CSID: 379547
+N-methyl homo vinylogous Valine	NMe-hv-Val	C9H15NO	153.1153640000		C(C(NC)C(C)C)=C(C(O)=O)C in CSID: 10213622
+capreomycidine/enduracididine/D-enduracididine	Cap/End/D-End	C6H10N4O	154.0854610000		CSID: 3818574/CSID: 24775830/CSID: 24775830
+decanoic acid/isodecanoic acid/7-methylnonanoic acid	C10:0/iC10:0/aC10:0	C10H18O	154.1357650000		CSID: 2863/CID: 111470/CSID: 4471754
+Alanine-thiazole	Ala-Thz	C6H7N2OS	155.0279090000		CSID: 23916434
+N-Acetylisoleucine/N-acetyl-Leucine/O-desmethyldolaproine	NAc-Ile/NAc-Leu/dDap	C8H13NO2	155.0946290000		CSID: 270615/CSID: 1918/C(C1CCCN1)(C(C(=O)O)C)O in CSID: 9938808
+2-Aminononanoic acid	Me-AOA	C9H17NO	155.1310140000		CSID: 198341
+2-carboxyquinoxaline	COOH-Qui	C9H4N2O	156.0323630000		CSID: 87301
+N-formyl-Glutamine	NFo-Gln	C6H8N2O3	156.0534920000		CSID: 2106926
+hydroxyisovalerylpropionyl	Hip	C8H12O3	156.0786440000		CID: 18942657
+3.4-dimethylglutamine	3Me-4Me-Gln	C7H12N2O2	156.0898780000		CSID: 21376706
+DL-Arginine/D-Arginine/L-(+)-Arginine	Arg/D-Arg/L-Arg	C6H12N4O	156.1011110000		PDB: ARG/PDB: DAR/CSID: 6082
+3-hydroxy-4-methyloctanoic acid/3-hydroxy-nonanoic acid/3-hydroxy-isononanoic acid/3-hydroxy-6-methyloctanoic acid	C8:0-Me(4)-OH(3)/C9:0-OH(3)/iC9:0-OH(3)/aC9:0-OH(3)	C9H16O2	156.1150300000		CSID: 17247549/CSID: 33630/CID: 22472006/CSID: 10361823
+N-trimethyl-leucine	NtMe-Leu	C9H18NO	156.1388390000		C(C(=O)O)(CC(C)C)[N](C)(C)C in: NOR00695
+Citrulline/D-Citrulline	Cit/D-Cit	C6H11N3O2	157.0851270000		CSID: 810/CID: 637599
+isostatine/statine	Ist/Sta	C8H15NO2	157.1102790000		CSID: 19578058/CSID: 2632509
+N6-formyl-HydroxyOrnithine/D-formyl-hydroxyOrnithine	Fo-OH-Orn/D-Fo-OH-Orn	C6H10N2O3	158.0691420000		PDB: FHO/PDB: FH7
+alpha-amino-hydroxyadipic acid	Ahad	C6H9NO4	159.0531580000		CID: 22326384
+N-methyl-2.3-dehydrophenylalanine	NMe-dPhe	C10H9NO	159.0684140000		C(C(O)=O)(=CC1=CC=CC=C1)NC in CSID: 4444584
+O-methyl-L-rhamnose	2OMe-Rha	C7H12O4	160.0735590000		CSID: 4352115
+N-Methyl-Phenylalanine/D-N-Methyl-Phenylalanine/3-methylphenylalanine/Homophenylalanine	NMe-Phe/D-NMe-Phe/3Me-Phe/Hph	C10H11NO	161.0840640000		PDB: MEA/PDB: ZAE/PDB: APD/CSID: 92605
+Hexose/L-glucose/D-Glucose	Hexose/Glc/D-Glc	C6H10O5	162.0528230000		CSID: 23139/CSID: 201/PDB: GLC
+N-hydroxy-dehydro-HydroxyPhenylGlycine/D-N-hydroxy-dehydro-HydroxyPhenylGlycine	OH-dHpg/D-OH-dHpg	C8H5NO3	163.0269430000		CID: 20339127/C(C(=O)O)(C1=CC=C(C=C1)O)=NO in: NOR00822
+Methionine sulfone	O2-Met	C5H9NO3S	163.0303140000		CSID: 63154
+phosphinothricin	PT	C5H10NO3P	163.0398300000		CSID: 4630
+Tyrosine/D-Tyrosine/beta-tyrosine/Phenylserine/N-methyl-HydroxyPhenylGlycine	Tyr/D-Tyr/bTyr/Ph-Ser/NMe-Hpg	C9H9NO2	163.0633290000		CSID: 1121/CSID: 64252/CSID: 389285/CSID: 84951/CID: 15118056
+4-hydroxy-D-phenyl-lactate	4OH-D-Ph-Lac	C9H8O3	164.0473440000		CID: 9378
+propenoyl-alanyloxazole acid	PALOA	C8H8N2O2	164.0585780000		C(C=CC1=COC(=N1)C(N)C)(=O)O in CSID: 10477875
+3.4-dichloro-proline	Cl2-Pro	C5H5Cl2NO	164.9748200000		CID: 21295133
+3.5-dihydroxyphenylglycine/D-3.5-dihydroxyphenylglycine	Dhpg/D-Dhpg	C8H7NO3	165.0425930000		PDB: D3P/PDB: D3P
+cyclo alpha-ketoarginine	ck-Arg	C7H10N4O	166.0854610000		C12(C(CCCN1C(=NC2=O)-N)N)O in CSID: 9977717
+2.2-dimethyl-3-hydroxy-7-octynoic acid	C8:0:1(7)-Me(2.2)-OH(3)	C10H14O2	166.0993800000		CSID: 29330001
+2-carboxy-6-hydroxyoctahydroindole	Choi	C9H13NO2	167.0946290000		C1C(NC2C1CCC(C2)O)C(=O)O in CSID: 10480056
+3-Desoxy-Methyl-4-butenyl-4-methyl threonine	3d-NMe-Bmt	C10H17NO	167.1310140000		CC=CCC(C)CC(NC)C(=O)O in CSID: 4953086
+1-methoxy-beta-alanine-thiazole	OMe-bAla-Thz	C7H8N2OS	168.0357340000		C(N)(CC(=O)OC)C1=NC=CS1 in CSID: 26365309
+2.2-dimethyl-3-hydroxy-7-octenoic acid	C8:1(7)-Me(2.2)-OH(3)	C10H16O2	168.1150300000		C(C(C(CCCC=C)O)(C)C)(O)=O in CSID: 8732670
+9-methyldecanoic acid/8-methyldecanoic acid	iC11:0/aC11:0	C11H20O	168.1514150000		CSID: 4471714/CID: 21813
+4-butenyl-4-methyl threonine/Dolaproine	Bmt/Dap	C9H15NO2	169.1102790000		CC=CCC(C)C(C(C(=O)O)N)O in CSID: 4444325/C1C(CCN1)C(C(C(O)=O)C)OC in CSID: 7986684
+5-hydroxy-capreomycidine	5OH-Cap	C6H10N4O2	170.0803760000		C1C(NC(NC1C(C(=O)O)N)=N)O in CSID: 2301596
+hydroxysecbutyl acetyl propionyl	Hysp	C9H14O3	170.0942940000		C(C(C(C(O)C(CC)C)=O)C)(=O)O in CSID: 10477730
+homoarginine	Har	C7H14N4O	170.1167610000		CSID: 8732
+3-hydroxy-decanoic acid/3-hydroxy-2-methyl-nonanoic acid/2.2-dimethyl-3-hydroxy-octanoic acid/2.4-dimethyl-3-hydroxyisooctanoic acid	C10:0-OH(3)/C9:0-Me(2)-OH(3)/C8:0-Me(2.2)-OH(3)/iC8:0-Me(2.4)-OH(3)	C10H18O2	170.1306800000		CSID: 24790/CSID: 9587708/CSID: 8949283/CSID: 25944197
+N-methoxyacetyl-valine	NOMe-Ac-Val	C8H13NO3	171.0895430000		CSID: 11856685
+N-desmethyldolaisoleuine/alpha-hydroxy-6-methyl-3-aminooctanoic acid	dDil/aC9:0-OH(2)-NH2(3)	C9H17NO2	171.1259290000		C(C(N)C(C)CC)(CC(O)=O)OC in CSID: 9938808/C(C(C(CCC(CC)C)N)O)(=O)O in CSID: 10475103
+N-acetyl-HydroxyOrnithine/D-N-acetyl-HydroxyOrnithine/N2-acetyl-N5-hydroxy-L-ornithine	Ac-OH-Orn/D-Ac-OH-Orn/N2Ac-OH-Orn	C7H12N2O3	172.0847920000		PDB: AHO/CSID: 3670289/CSID: 0
+tryptophanol	Trpol	C11H12N2	172.1000480000		CSID: 10234
+N-methyldichloropyrrole-2-carboxylic acid	MdCP	C6H3Cl2NO	174.9591700000		CSID: 21926880
+beta.beta-dimethyl-Methionine-S-oxide	bbMe2-O-Met	C7H13NO2S	175.0666990000		CSID: 29322228
+alpha-amino-phenyl-valeric acid	Apv	C11H13NO	175.0997140000		CSID: 262061
+Homotyrosine/N-methyltyrosine/beta-hydroxy-N-Methyl-Phenylalanine	Hty/NMe-Tyr/bOH-NMe-Phe	C10H11NO2	177.0789790000		CSID: 3365526/CSID: 453342/CSID: 14028021
+propenoyl-2-aminobutanoyloxazole acid	PAOA	C9H10N2O2	178.0742280000		C(C=CC1=COC(=N1)C(N)CC)(=O)O in CSID: 27026296
+2.4-dimethyl-dec-9-ynoic acid/10-methyl-2.trans4-undecanoic acid	C10:0:1(9)-Me(2.4)/iC12:2(2.t4)	C12H18O	178.1357650000		C(C(CC(CCCCC#C)C)C)(=O)O in CSID: 23076292/C(C=CC=CCCCCC(C)C)(O)=O in CSID: 24677772
+beta-hydroxy-tyrosine/3.4-dihydroxyphenylalanine	bOH-Tyr/diOH-Phe	C9H9NO3	179.0582430000		CSID: 13930867/CSID: 813
+proline-thiazole	Pro-Thz	C8H8N2OS	180.0357340000		C1=CSC(=N1)C2CCC(N2)C(=O)O in CSID: 8971346
+2-methyl-5-dodecenoic acid	C12:1(5)	C12H20O	180.1514150000		CSID: 4471802
+Anticapsin	Aca	C9H11NO3	181.0738930000		CSID: 2796855
+D-homoarginine	D-Har	C7H10N4O2	182.0803760000		CSID: 53295
+vinylogous arginine	v-Arg	C8H14N4O	182.1167610000		C(C(N)CCCNC(=N)N)=CC(=O)O in CSID: 8946030
+dodecanoic acid/isododecanoic acid	C12:0/iC12:0	C12H22O	182.1670650000		CSID: 3756/CID: 75942
+3-chloro-4-hydroxyphenylglycine	Cl-Hpg	C8H6ClNO2	183.0087060000		CSID: 3817439
+N-methyl-butenylthreonine/2-amino-8-oxo-decanoic acid	NMe-Bmt/C10:0-NH2(2)-oxo(8)	C10H17NO2	183.1259290000		CSID: 9944222/CSID: 16281719
+2.3-Dehydro-Tryptophan	dh-Trp	C11H8N2O	184.0636630000		CSID: 7991355
+ureido-4-oxovancosamine	U4oxo-Van	C8H12N2O3	184.0847920000		C1(C2(C(CC(O1)O)(C)NC(N2)=O)O)C in: NOR00711
+alpha-ketoarginine	k-Arg	C7H12N4O2	184.0960260000		C(C(C(CCCNC(=N)N)N)=O)(=O)O in CSID: 10477079
+3-hydroxy-undecanoic acid/3-hydroxy-isoundecanoic acid/3-hydroxy-2-methyl-decanoic acid/3-hydroxy-4-methyl-decanoic acid	C11:0-OH(3)/iC11:0-OH(3)/C10:0-Me(2)-OH(3)/C10:0-Me(4)-OH(3)	C11H20O2	184.1463300000		CSID: 2340495/CC(C)CCCCCC(CC(=O)O)O in: NOR00398/CSID: 13775620/CSID: 28533406
+Dolapyrrolidone	Dpy	C12H11NO	185.0840640000		CSID: 8735462
+Dolaisoleucine/8-hydroxy-2-amino-decanoic acid/9-hydroxy-2-amino-decanoic acid	Dil/C10:0-OH(8)-NH2(2)/C10:0-OH(9)-NH2(2)	C10H19NO2	185.1415790000		C(CC(O)=O)(OC)C(C(C)CC)NC in CSID: 7986684/CSID: 26949211/C(C(N)CCCCCCC(C)O)(=O)O in CSID: 10279723
+DL-Tryptophan/D-Tryptophan	Trp/D-Trp	C11H10N2O	186.0793130000		CSID: 1116/CSID: 8707
+hydrated alpha-ketoarginine	hk-Arg	C7H14N4O2	186.1116760000		C(C(C(CCCN=C(N)N)N)O)(=O)O in CSID: 8946570
+dehydro vinylogous tyrosine	dv-Tyr	C11H9NO2	187.0633290000		C(C(N)=CC1=CC=C(C=C1)O)=CC(=O)O in CSID: 8185737
+3.4-dihydroxyArginine	diOH-Arg	C6H12N4O3	188.0909400000		C(C(C(C(O)=O)N)O)(CN=C(N)N)O in CSID: 8801410
+vinylogous tyrosine/N-acetylphenylalanine	v-Tyr/Ac-Phe	C11H11NO2	189.0789790000		C(C(N)CC1=CC=C(C=C1)O)=CC(=O)O in CSID: 10477079/CSID: 1923
+kynurenine/D-kynurenine	Kyn/D-Kyn	C10H10N2O2	190.0742280000		CSID: 823/CID: 1152206
+coronafacic acid	CFA	C12H14O2	190.0993800000		CSID: 13300082
+N-methyl-4-methylamino-phenylalanine/N.O-dimethyl-tyrosinecarboxamid	NMe-MeA-Phe/NMe-OMe-TyrC	C11H14N2O	190.1106130000		CID: 21137790/CID: 19003692
+alpha-amino-hydroxyphenyl-valeric acid/N-methyl-homotyrosine/3-methyl-homotyrosine/ethylene inserted tyrosine/N.O-dimethyl-tyrosine/D-N.O-dimethyl-tyrosine	Ahv/NMe-Hty/3Me-Hty/e-Tyr/NMe-OMe-Tyr/D-NMe-OMe-Tyr	C11H13NO2	191.0946290000		C(C(=O)O)(CCCC1=CC=C(C=C1)O)N in CSID: 142959/C1=CC(=CC=C1CCC(C(=O)O)NC)O in CSID: 10477716/C1=CC(=CC=C1CC(C(C(=O)O)N)C)O in: NOR00265/C(C(N)CC1=CC=C(C=C1)O)CC(=O)O in CSID: 9977717/CID: 18925327/CID: 18925327
+10-methyl-2.trans4-dodecenoic acid	aC13:2(2.t4)	C13H20O	192.1514150000		C(C=CC=CCCCCC(CC)C)(O)=O in CSID: 24665012
+di-chloro-N-methyl-dehydroLeucine	Cl2-NMe-dhLeu	C7H9Cl2NO	193.0061200000		C(C(O)=O)(NC)=CC(C)C(Cl)Cl in CSID: 8701761
+beta-methoxy-tyrosine	bOMe-Tyr	C10H11NO3	193.0738930000		CSID: 16174140
+O-sulfate-2-hydroxy-3-methylpentanoic acid	OSu-Hmp	C6H10O5S	194.0248940000		C(C(C(CC)C)O[S](=O)(=O)O)(=O)O in CSID: 10477875
+methyloxazoline-isoleucine	MeOx-Ile	C11H18N2O	194.1419130000		C(N)(C(C)CC)C1=NC(C(C1)C)C(=O)O in CSID: 10477991
+11-methyl-3-dodecenoic acid/10-methyl-3-dodecenoic acid	iC13:1(3)/aC13:1(3)	C13H22O	194.1670650000		C(CC=CCCCCCCC(C)C)(O)=O in: NOR00296/C(CC=CCCCCCC(CC)C)(O)=O in: NOR00767
+di-chloro-N-methyl-Leucine	Cl2-NMe-Leu	C7H11Cl2NO	195.0217700000		C(C(O)=O)(NC)CC(C)C(Cl)Cl in CSID: 8773801
+3-hydroxy-5-dodecenoic acid/9-oxo-2.4-dimethyldecanoic acid/8-hydroxy-2.4.6-trimethyl-4-nonenoic acid	C12:1(5)-OH(3)/C10:0-Me(2.4)-oxo(9)/C9:1(4)-Me(2.4.6)-OH(8)	C12H20O2	196.1463300000		CSID: 10761118/C(C(CC(CCCCC(C)=O)C)C)(=O)O in CSID: 8946480/C(C(CC(=CC(CC(C)O)C)C)C)(O)=O in CSID: 8007368
+11-methyldodecanoic acid/10-methyldodecanoic acid	iC13:0/aC13:0	C13H24O	196.1827150000		CID: 33002/CSID: 2282934
+chloro-tyrosine	Cl-Tyr	C9H8ClNO2	197.0243570000		CSID: 106510
+2-amino-9.10-epoxi-8-oxodecanoic acid	C10:0-NH2(2)-Ep(9)-oxo(8)	C10H15NO3	197.1051930000		CSID: 11345228
+4-butenyl-4-methyl-N.4-methyl threonine	Me2-Bmt	C11H19NO2	197.1415790000		CSID: 4450325
+3-hydroxy-dodecanoic acid/3-hydroxy-isododecanoic acid/3-hydroxy-2-methyl-undecanoic acid	C12:0-OH(3)/iC12:0-OH(3)/C11:0-Me(2)-OH(3)	C12H22O2	198.1619800000		CSID: 85026/CID: 15089799/CSID: 13775586
+9-hydroxy-2-amino-8-oxo-decanoic acid	C10:0-OH(9)-NH2(2)-oxo(8)	C10H17NO3	199.1208430000		CSID: 25942012
+N-acetyl-N6-formyl-N6-hydroxyOrnithine	NAc-Fo-OH-Orn	C8H12N2O4	200.0797070000		C(C(=O)O)(NC(C)=O)CCCN(O)C=O in CSID: 3294
+N1-methyl-tryptophan	1Me-Trp	C12H12N2O	200.0949630000		CSID: 88584
+5-hydroxytryptophan/phototryptophan	OH-Trp/pTrp	C11H10N2O2	202.0742280000		CSID: 141/CID: 10331043
+N-methyl-4-dimethylamino-phenylalanine	NMe-Me2A-Phe	C12H16N2O	204.1262630000		CSID: 27594543
+vinylogous hydroxy tyrosine	v-OH-Tyr	C11H11NO3	205.0738930000		C(C(N)CC1=CC(=C(C=C1)O)O)=CC(=O)O in CSID: 9204437
+alpha-amino-methoxyphenyl-valeric acid	Amv	C12H15NO2	205.1102790000		CSID: 9681632
+N-Methyl-Lanthionine	NMe-Lan	C6H10N2O4S	206.0361280000		C(SCC(C(=O)O)N)C(C(O)=O)NO in: NOR00149
+3-nitrotyrosine	3NO2-Tyr	C9H8N2O4	208.0484070000		CSID: 205676
+7-tetradecenoic acid/12-methyl-3-tridecenoic acid	C14:1(7)/iC14:1(3)	C14H24O	208.1827150000		CSID: 10722652/PDB: LNG
+D-PhosphateAsparagine	D-PO-Asn	C4H7N2O6P	210.0041720000		C(C(C(C(O)=O)N)O[P](O)(=O)O)(=O)N in: NOR00025
+propenoyl-O-methylserinylthiazole acid	PMST	C9H10N2O2S	210.0462980000		C(C=CC1=CSC(=N1)C(N)COC)(=O)O in CSID: 8503913
+5-oxo-8-hydroxy-2.4.6-trimethyl-4-nonaneic acid	C9:1(Me4)-Me(2.4.6)-OH(8)-Oxo(5)	C12H18O3	210.1255940000		C(C(CC(C(C(CC(C)O)C)=O)=C)C)(O)=O in CSID: 8434247
+tetradecanoic acid/12-methyl-tridecanoic acid	C14:0/iC14:0	C14H26O	210.1983650000		PDB: MYR/CID: 520298
+Chloro-N-methyl-tyrosine/D-3-chloro-N-methyl-Tyrosine	Cl-NMe-Tyr/D-Cl-NMe-Tyr	C10H10ClNO2	211.0400070000		PDB: CNT/C(C(=O)O)(NC)CC1=CC(=C(C=C1)O)Cl in: NOR00614
+3-amino-tridecanoic acid	C13:0-NH2(3)	C13H25NO	211.1936140000		CSID: 26283438
+3-hydroxy-tridecanoic acid/3-hydroxy-isotridecanoic acid/3-hydroxy-10-methyl-dodecanoic acid	C13:0-OH(3)/iC13:0-OH(3)/aC13:0-OH(3)	C13H24O2	212.1776300000		CSID: 4472174/CID: 15089800/C(CC(CCCCCCC(CC)C)O)(O)=O in: NOR00857
+beta-hydroxy-chloro-tyrosine	bOH-Cl-Tyr	C9H8ClNO3	213.0192710000		CSID: 25938524
+3-amino-6-hydroxy-2-piperidone	Ahp	C9H14N2O4	214.0953570000		CSID: 25058696
+N-methyl-5-hydroxytryptophan/methoxytryptophan	NMe-OH-Trp/OMe-Trp	C12H12N2O2	216.0898780000		C(C(=O)O)(NC)CC1=C[N]C2=C1C=C(C=C2)O in CSID: 10476796/O(C(=O)[C@@H](N([H])[H])CC1=C[N](C2=CC=CC=C12)OC)[H] in CSID: 5293532
+2.6-diamino-7-hydroxyazelaic acid	Daz	C9H16N2O4	216.1110070000		CSID: 391749
+4-amino-7-guanidino-2.3-dihydroxyheptanoic acid	Agdha	C8H16N4O3	216.1222400000		CSID: 21377788
+3.5-dichloro-4-hydroxyphenylglycine	Cl2-Hpg	C8H5Cl2NO2	216.9697340000		CSID: 9804791
+DHP-methyloxazolinyl group	DMOG	C11H9NO4	219.0531580000		CSID: 12721
+N-methoxyacetyl-D-phenylalanine	NOMe-Ac-D-Phe	C12H13NO3	219.0895430000		CSID: 11859621
+D-6'-chloro-tryptophan	D-Cl-Trp	C11H9ClN2O	220.0403410000		C(C(=O)O)(N)CC1=NC2=C(C1)C=CC(=C2)Cl in CSID: 8094776
+dihydroxyphenylthiazol group	DHPT	C10H7NO3S	221.0146640000		CSID: 23110909
+12-methyl-3-tetradecenoic acid	aC15:1(3)	C15H26O	222.1983650000		C(CC=CCCCCCCCC(CC)C)(O)=O in: NOR00768
+2.3-dihydroxy-2.6.8-trimethyldeca-(4Z.6E)-dienoic acid/2.3-dihydroxy-trans4.trans6-tridecenoic acid	aC11:2(4.6)-Me(2.6)-OH(2.3)/C13:2(t4.t6)-OH(2.3)	C13H20O3	224.1412450000		C(C(C(C=CC(=CC(CC)C)C)O)(O)C)(O)=O in CSID: 4977118/C(C(C(C=CC=CCCCCCC)O)O)(O)=O in CSID: 4976886
+12-methyltetradecanoic acid	aC15:0	C15H28O	224.2140160000		CSID: 20368
+bromophenylalanine	Br-Phe	C9H8BrNO	224.9789160000		CSID: 77275
+3-amino-tetradecanoic acid/3-amino-isotetradecanoic acid	C14:0-NH2(3)/iC14:0-NH2(3)	C14H27NO	225.2092640000		CSID: 15571256/CID: 22471993
+3-hydroxy-tetradecanoic acid/3-hydroxy-12-methyl-tridecanoic acid	C14:0-OH(3)/iC14:0-OH(3)	C14H26O2	226.1932800000		CSID: 15252/CID: 22471995
+tri-chloro-N-methyl-dehydroLeucine	Cl3-NMe-dhLeu	C7H8Cl3NO	226.9671480000		C(C(O)=O)(NC)=CC(C)C(Cl)(Cl)Cl in CSID: 10477276
+N-acetyltryptophan	Ac-Trp	C13H12N2O2	228.0898780000		CSID: 1925
+beta.beta.N-trimethyltryptophan	bbMe-NMe-Trp	C14H16N2O	228.1262630000		C1=CC=CC2=C1C(=C[N]2)C(C(C(O)=O)NC)(C)C in CSID: 8158974
+3-hydroxy-2.2.4-trimethyl-7-hydroxydecanoic acid	C10:0-Me(2.2.4)-OH(3.7)	C13H24O3	228.1725450000		C(C(C(C(=O)O)(C)C)O)(CCC(CCC)O)C in CSID: 8184030
+tri-chloro-N-methyl-Leucine	Cl3-NMe-Leu	C7H10Cl3NO	228.9827980000		C(C(O)=O)(NC)CC(C)C(Cl)(Cl)Cl in CSID: 10477275
+thiazolylphenylalanine	Phe-Thz	C12H10N2OS	230.0513840000		C(N)(CC1=CC=CC=C1)C2=NC(=CS2)C(O)=O in CSID: 8593238
+D-2-carboxy-tryptophan	D-COOH-Trp	C12H10N2O3	230.0691420000		C(C(O)=O)(N)CC1=C([N]C2=C1C=CC=C2)C(=O)O in CSID: 7987591
+N-methyl-6-chloro-tryptophan	NMe-Cl-Trp	C12H11ClN2O	234.0559910000		C(C(=O)O)(NC)CC1=C[N]C2=C1C=CC(=C2)Cl in CSID: 8805002
+7-hexadecenoic acid/9-hexadecenoic acid	C16:1(7)/C16:1(9)	C16H28O	236.2140160000		CSID: 4895966/CSID: 4445872
+2.3-dihydroxy-trans4.trans6-tetradecenoic acid/2.6.8-trimethyl-5.7-dihydroxy-trans2.trans8-undecenoic acid	C14:2(t4.t6)-OH(2.3)/C11:2(t2.t8)-Me(2.6.8)-OH(5.7)	C14H22O3	238.1568950000		C(C(C(C=CC=CCCCCCCC)O)O)(O)=O in CSID: 8924310/C(C(=CCC(C(C(C(=CCC)C)O)C)O)C)(O)=O in CSID: 10481263
+hexadecanoic acid	C16:0	C16H30O	238.2296660000		CSID: 960
+beta-methyl-bromophenylalanine	bMe-Br-Phe	C10H10BrNO	238.9945660000		C(C(=O)O)(C(C1=CC=C(C=C1)Br)C)N in CSID: 10475327
+3-amino-pentadecanoic acid/3-amino-isopentadecanoic acid/3-amino-12-methyl-tetradecanoic acid	C15:0-NH2(3)/iC15:0-NH2(3)/aC15:0-NH2(3)	C15H29NO	239.2249150000		CSID: 26283439/C(CC(CCCCCCCCCC(C)C)N)(O)=O in: NOR00784/C(CC(CCCCCCCCC(CC)C)N)(O)=O in: NOR00785
+3-hydroxy-13-methyltetradecanoic acid/3-hydroxy-pentadecanoic acid/3-hydroxy-isopentadecanoic acid/3-hydroxy-12-methyl-tetradecanoic acid	C14:0-Me(13)-OH(3)/C15:0-OH(3)/iC15:0-OH(3)/aC15:0-OH(3)	C15H28O2	240.2089300000		CSID: 9218624/CSID: 158374/CSID: 9218624/C(CC(CCCCCCCCC(CC)C)O)(O)=O in: NOR00211
+bromotyrosine/beta-hydroxy-bromophenylalanine	Br-Tyr/bOH-Br-Phe	C9H8BrNO2	240.9738310000		CSID: 131083/CSID: 19757850
+beta.beta.N1.N-tetramethyltryptophan	bbNMe-NMe-Trp	C15H18N2O	242.1419130000		C1=CC=CC2=C1C(=C[N]2C)C(C(C(O)=O)NC)(C)C in CSID: 8570259
+3.4-dihydroxy-tetradecanoic acid/ 3-hydroxy-2.2.4-trimethyl-7-methoxydecanoic acid	C14:0-OH(3.4)/C10:0-Me(2.2.4)-OH(3)-OMe(7)	C14H26O3	242.1881950000		CID: 22667431/CSID: 28587148
+3-amino-4-hydroxy-6-methyl-8-phenyl-5.7-octadienoic acid	C8:2(5.7)-Me(6)-OH(4)-NH2(3)-Ph(8)	C15H17NO2	243.1259290000		C(CC(C(C=C(C=CC1=CC=CC=C1)C)O)N)(=O)O in CSID: 10475327
+tri-chloro-2-hydroxy-N-methyl-Leucine/tri-chloro-5-hydroxy-N-methyl-Leucine	Cl3-2OH-NMe-Leu/Cl3-5OH-NMe-Leu	C7H10Cl3NO2	244.9777130000		C(C(O)=O)(NC)(CC(C)C(Cl)(Cl)Cl)O in CSID: 10477276/C(C(O)=O)(NC)CC(CO)C(Cl)(Cl)Cl in: NOR00511
+N-methyl-6-chloro-5-hydroxytryptophan	NMe-Cl-OH-Trp	C12H11ClN2O2	250.0509060000		C(C(=O)O)(NC)CC1=C[N]C2=C1C=C(C(=C2)Cl)O in CSID: 10473575
+2.3-dihydroxy-trans4.trans6-pentadecenoic acid	C15:2(t4.t6)-OH(2.3)	C15H24O3	252.1725450000		C(C(C(C=CC=CCCCCCCCC)O)O)(O)=O in CSID: 4976888
+3-hydroxy-9-hexadecenoic acid	C16:1(9)-OH(3)	C16H28O2	252.2089300000		C(CC(CCCCCC=CCCCCCC)O)(O)=O in: NOR00720
+3-amino-hexadecanoic acid/3-amino-isohexadecanoic acid	C16:0-NH2(3)/iC16:0-NH2(3)	C16H31NO	253.2405650000		CSID: 24597602/C(CC(CCCCCCCCCCC(C)C)N)(O)=O in: NOR00793
+3-hydroxy-hexadecanoic acid/3-hydroxy-isohexadecanoic acid	C16:0-OH(3)/iC16:0-OH(3)	C16H30O2	254.2245800000		CSID: 266538/C(CC(CCCCCCCCCCC(C)C)O)(O)=O in: NOR00897
+D-3-bromo-N-methyl-Tyrosine	D-Br-NMe-Tyr	C10H10BrNO2	254.9894810000		CSID: 2128826
+pyoverdin Pa A chromophore	ChrPaA	C13H11N3O3	257.0800410000		C1=C(C(=CC2=C1N3C(C(=C2)N)=NC(CC3)C(O)=O)O)O in CSID: 0
+N1-carboxy-bichomotryptophan	N1-COOH-bhTrp	C14H14N2O3	258.1004420000		C(CC1=C[N](C2=C1C=CC=C2)C(=O)O)CC(C(=O)O)N in CSID: 9968260
+isopyoverdin chromophore/pyoverdin chromophore	ChrI/ChrP	C13H13N3O3	259.0956910000		C1=C(C(=CC2=C1N3C(C(=C2)N)NC(CC3)C(O)=O)O)O in: NOR00163/C1=C(C(=CC2=C1N3C(C(=C2)N)NC(CC3)C(O)=O)O)O in CID: 5289234
+5.6-dihydropyoverdin chromophore	ChrD	C13H15N3O3	261.1113410000		C1=C(C(=CC2=C1N3C(C(N)C2)NCCC3C(O)=O)O)O in: NOR00903
+D-6-chloro-N2-formamidotryptophan	D-Cl-CONH2-Trp	C12H10ClN3O2	263.0461550000		C(C(O)=O)(N)CC1=C[N](C2=C1C=CC(=C2)Cl)C(=O)N in CSID: 8138519
+3-amino-8-phenyl-2.4.5-trihydroxyoct-7-enoic acid	C8:1(7)-OH(2.4.5)-NH2(3)-Ph(8)	C14H17NO4	263.1157580000		CSID: 29330841
+5-bromo-tryptophan	Br-Trp	C11H9BrN2O	263.9898150000		CSID: 87339
+9-octadecenoic acid	C18:1(9)	C18H32O	264.2453160000		CSID: 553123
+8.10-Dimethyl-9-hydroxy-7-methoxytridecadienoic acid	DHMDA	C16H26O3	266.1881950000		C(C(C(CCC)C)O)(C(C=CC=CCC(=O)O)OC)C in CSID: 10479168
+3-amino-14-methyl-hexadecanoic acid/3-amino-15-methyl-hexadecanoic acid	aC17:0-NH2(3)/iC17:0-NH2(3)	C17H33NO	267.2562150000		C(CC(CCCCCCCCCCC(CC)C)N)(O)=O in CSID: 2340866/C(CC(CCCCCCCCCCCC(C)C)N)(O)=O in: NOR00801
+3-hydroxy-14-methyl-hexadecanoic acid/3-hydroxy-15-methyl-hexadecanoic acid	aC17:0-OH(3)/iC17:0-OH(3)	C17H32O2	268.2402300000		C(CC(CCCCCCCCCCC(CC)C)O)(O)=O in: NOR00900/CSID: 141849
+3.4-dihydroxy-hexadecanoic acid	C16:0-OH(3.4)	C16H30O3	270.2194950000		CID: 22348653
+4-propenoyl-2-tyrosylthiazole acid	PTTA	C14H12N2O2S	272.0619480000		C(O)(=O)C=CC1=CSC(=N1)C(N)CC2=CC=C(C=C2)O in CSID: 16738243
+N-methyl-2-Bromo-tryptophan	NMe-Br-Trp	C12H11BrN2O	278.0054650000		C(C(=O)O)(NC)CC1=C([N]C2=C1C=CC=C2)Br in CSID: 8007368
+2-bromo-5-hydroxytryptophan	Br-OH-Trp	C11H9BrN2O2	279.9847300000		CSID: 643874
+3-hydroxy-9-octadecenoic acid	C18:1(9)-OH(3)	C18H32O2	280.2402300000		C(CC(CCCCCC=CCCCCCCCC)O)(O)=O in: NOR00724
+azotobactins chromophore	ChrA	C14H11N3O4	285.0749560000		C1=C(C(=CC2=C1N4C3C(=C2)NC(N3CCC4C(O)=O)=O)O)O in: NOR00208
+O-demethyl-Adda	DMAdda	C19H25NO2	299.1885290000		C(C(C(C=CC(=CC(C(CC1=CC=CC=C1)O)C)C)N)C)(O)=O in: NOR00129
+D-3-iodo-N-methyl-Tyrosine	D-I-NMe-Tyr	C10H10INO2	302.9756110000		C(C(=O)O)(NC)CC1=CC(=C(C=C1)O)I in CSID: 9017332
+actinomycin chromophore	ChrAct	C16H10N2O5	310.0589710000		CSID: 86817
+3-amino-9-methoxy-2.6.8-trimethyl-10-phenyldeca-4.6-dienoic acid	Adda	C20H27NO2	313.2041790000		CSID: 10471100
+3-amino-4-hydroxy-6-methyl-8-(p-bromophenyl)-5.7-octadienoic acid	C8:2(5.7)-Me(6)-OH(4)-NH2(3)-brPh(8)	C15H16BrNO2	321.0364310000		C(CC(C(C=C(C=CC1=CC=C(C=C1)Br)C)O)N)(=O)O in CSID: 10476834
+3-amino-6-methyl-12-phenyl-2.4.5-trihydroxydodeca-7.9.11-trienoic acid	C12:3(7.9.11)-Me(6)-OH(2.4.5)-NH2(3)-Ph(12)	C19H23NO4	329.1627080000		C(C(C(C(C(C(C=CC=CC=CC1=CC=CC=C1)C)O)O)N)O)(O)=O in CSID: 8923613
+3-amino-10-(p-ethoxyphenyl)-2.4.5-trihydroxydeca-7.9-dienoic acid	C10:2(7.9)-OH(2.4.5)-NH2(3)-ePh(10)	C18H23NO5	333.1576230000		CSID: 29330839
+O-Acetyl-O-demethylAdda	ADMAdda	C21H27NO3	341.1990940000		C(C(C(C=CC(=CC(C(CC1=CC=CC=C1)OC(C)=O)C)C)N)C)(O)=O in: NOR00144
+3-amino-6.10-dimethyl-12-phenyl-2.4.5-trihydroxydodeca-7.9.11-trienoic acid	C12:3(7.9.11)-Me(6.10)-OH(2.4.5)-NH2(3)-Ph(12)	C20H25NO4	343.1783580000		C(C(C(C(C(C(C=CC=C(C=CC1=CC=CC=C1)C)C)O)O)N)O)(O)=O in CSID: 10187168
+3-amino-6-methyl-12-(p-methoxyphenyl)-2.4.5-trihydroxydodec-11-enoic acid	C12:1(11)-Me(6)-OH(2.4.5)-NH2(3)-mPhe(11)	C20H29NO5	363.2045730000		CSID: 29330842
diff --git a/CycloBranch/BrickDatabases/db291.txt b/CycloBranch/BrickDatabases/db291.txt
index 36ef16b..d529a12 100644
--- a/CycloBranch/BrickDatabases/db291.txt
+++ b/CycloBranch/BrickDatabases/db291.txt
@@ -1,291 +1,291 @@
-Ethanolamine	Eta	C2H5N	43.0421991657	CSID: 13835336
-Glycine	Gly	C2H3NO	57.0214637236	CSID: 730
-pyrrolidone	Pyr	C4H5N	67.0421991657	CSID: 11530
-dehydroalanine	dh-Ala	C3H3NO	69.0214637236	CSID: 110510
-pyruvic acid	Pya	C3H2O2	70.0054793084	CSID: 1031
-butanoic acid	C4:0	C4H6O	70.0418648147	CSID: 259
-DL-Alanine/D-Alanine/beta-Alanine/N-Methyl-Glycine	Ala/D-Ala/bAla/NMe-Gly	C3H5NO	71.0371137878	CSID: 582/CSID: 64234/CSID: 234/CSID: 1057
-Lactic acid/D-lactic acid	Lac/D-Lac	C3H4O2	72.0211293726	CSID: 592/CSID: 55423
-Serinol	Serol	C3H7NO	73.0527638520	CSID: 61591
-2.3-dehydro-2-aminobutyric acid/homoserine lactone/N-Methyl-dehydroalanine/hydroxy pyrrolidone	dhAbu/HseL/NMe-Dha/OH-Pyr	C4H5NO	83.0371137878	CSID: 4952645/CSID: 66194/CSID: 118845/CSID: 134682
-2-hydroxy-3-butenoic acid	C4:1(3)-OH(2)	C4H4O2	84.0211293726	CSID: 141066
-2-methyl-butanoic acid	C4:0-Me(2)	C5H8O	84.0575148789	CSID: 8012
-alpha-formylGlycine	aFo-Gly	C3H3NO2	85.0163783457	CSID: 28
-N-Methyl-L-alanine/N-methyl-beta-alanine/alpha-aminobutyric acid/D-alpha-aminobutyric acid/2-Methylalanine/methyl alaninate	NMe-Ala/NMe-bAla/Abu/D-Abu/Aib/D-3OMe-Ala	C4H7NO	85.0527638520	CSID: 4450824/CSID: 68396/PDB: ABA/PDB: DBB/CSID: 5891/CSID: 99878
-isovalinol/valinol	Ivalol/Valol	C5H11N	85.0891493583	CSID: 8329525/CSID: 71352
-3-hydroxybutanoic acid	C4:0-OH(3)	C4H6O2	86.0367794368	CSID: 428
-2.3-Diaminopropionic acid	Dpr	C3H6N2O	86.0480128251	CSID: 357
-DL-Serine/D-Serine/isoserine	Ser/D-Ser/Iser	C3H5NO2	87.0320284099	CSID: 597/CSID: 64231/CSID: 10793
-Sorbic acid	C6:2(t2.t4)	C6H6O	94.0418648147	CSID: 558605
-methyl-succinimide	Me-Suc	C5H5NO	95.0371137878	CSID: 122158
-proline carboxamid	ProC	C5H8N2	96.0687482672	CSID: 479142
-DL-Proline/D-Proline/2-methylamino-2-dehydrobutyric acid/norcoronamic acid	Pro/D-Pro/2Dh-Mabu/norCMA	C5H7NO	97.0527638520	CSID: 594/CSID: 8640/CSID: 16743754/CSID: 28708240
-3-methylvaleric acid/hexanoic acid	Me-Vaa/C6:0	C6H10O	98.0731649431	CSID: 7469/CSID: 8552
-N-formyl-Alanine/D-N-formyl-Alanine	NFo-Ala/D-NFo-Ala	C4H5NO2	99.0320284099	CSID: 72251/CSID: 72251
-DL-Valine/D-Valine/Isovaline/D-Isovaline/Norvaline/D-Norvaline/2-methyl-3-aminobutanoic acid/N-dimethyl-Alanine/3-amino-pentanoic acid	Val/D-Val/Ival/D-Ival/Nva/D-Nva/Mab/NdMe-Ala/C5:0-NH2(3)	C5H9NO	99.0684139162	CSID: 1148/CSID: 64635/CSID: 85483/PDB: DIV/CSID: 801/CSID: 388660/CSID: 471786/CSID: 9962964/CSID: 11271826
-Leucinol/Isoleucinol	Leuol/Ileol	C6H13N	99.1047994225	CSID: 71362/CSID: 82355
-2-hydroxy-3-epoxy-butanoic acid	C4:0-OH(2)-Ep(3)	C4H4O3	100.0160439947	CSID: 15475591
-Succinic acid	Suc	C4H4O3	100.0160439947	CSID: 7634
-2-hydroxyisovaleric acid/D-2-hydroxyisovalerate	Hiv/D-Hiv	C5H8O2	100.0524295010	CSID: 90190/CID: 5289545
-2.4-diaminobutyric acid/D-2.4-diaminobutyric acid/2.3-diaminobutyric acid/(2S.3S)-2.3-diaminobutyric acid/(2R.3R)-2.3-diaminobutyric acid	Dab/D-Dab/Dbu/L-Dbu/D-Dbu	C4H8N2O	100.0636628893	CSID: 457/CID: 638153/CSID: 4475641/CID: 11768553/PDB: VDL
-dehydro-cysteine	dhCys	C3H3NOS	100.9935344136	CSID: 24784832
-Threonine/D-Threonine/allo-Threonine/D-allo-Threonine/Homoserine/D-Homoserine/N-Methyl-Serine/N-Methyl-D-Serine/4-amino-3-hydroxybutyric acid	Thr/D-Thr/aThr/D-aThr/Hse/D-Hse/NMe-Ser/D-NMe-Ser/OH-4Abu	C4H7NO2	101.0476784741	PDB: THR/PDB: DTH/PDB: ALO/CSID: 81824/CSID: 758/CSID: 2006329/CSID: 481791/PDB: DSE/CSID: 2064
-2.3-dihydroxy-butanoic acid	C4:0-OH(2.3)	C4H6O3	102.0316940589	CSID: 219301
-DL-Cysteine	Cys	C3H5NOS	103.0091844778	CSID: 574
-benzoic acid	Bz	C7H4O	104.0262147505	CSID: 238
-N-methylglutamine	NMe-Gln	C6H10N2	110.0843983314	CSID: 10652941
-4-oxo-proline/pyroglutamic acid	4oxo-Pro/pGlu	C5H5NO2	111.0320284099	CSID: 366185/CSID: 485
-3-Methylproline/4-Methylproline/homoproline/D-homoproline/coronamic acid	3Me-Pro/4Me-Pro/Hpr/D-Hpr/CMA	C6H9NO	111.0684139162	CSID: 10610754/CSID: 312597/CSID: 826/CSID: 643442/CSID: 117751
-keto-Leucine/2-epoxy-hexanoic acid	k-Leu/C6:0-Ep(2)	C6H8O2	112.0524295010	CSID: 69/CSID: 14066572
-Hydroxy-cycloOrnithine/D-Hydroxy-cycloOrnithine	OH-cOrn/D-OH-cOrn	C5H8N2O	112.0636628893	CSID: 13539649/CSID: 13539649
-heptanoic acid/5-methyl-hexanoic acid	C7:0/iC7:0	C7H12O	112.0888150073	CSID: 7803/CID: 12344
-aziridine dicarboxylic acid	Azd	C4H3NO3	113.0112929678	CSID: 11582505
-3-Hydroxyproline/4-Hydroxyproline/D-Hydroxyproline/2-formamidobutanoic acid	3OH-Pro/4OH-Pro/D-4OH-Pro/NFo-D-Abu	C5H7NO2	113.0476784741	CSID: 486216/PDB: HYP/CID: 440014/CSID: 486348
-Leucine/D-Leucine/Isoleucine/D-Isoleucine/allo-Isoleucine/D-allo-Isoleucine/N-Methyl-L-valine/D-N-Methylvaline/3-Methylvaline/D-tert-Leu/2-methyl-3-aminopentanoic acid/D-N-methyl-norvaline	Leu/D-Leu/Ile/D-Ile/aIle/D-aIle/NMe-Val/D-NMe-Val/t-Leu/D-t-Leu/Map/D-NMe-Nva	C6H11NO	113.0840639804	CSID: 834/CSID: 388617/CSID: 769/CSID: 69017/CSID: 89698/CSID: 85019/CSID: 4225/CSID: 4225/CSID: 270637/CID: 6950340/CSID: 11643060/CSID: 10652938
-hydroxyacetyl propionyl/pentanedioic acid	Hap/Pda	C5H6O3	114.0316940589	C(C(C(CO)=O)C)(=O)O in CSID: 10477731/CSID: 723
-DL-Asparagine/D-Asparagine/N1-formyl-2.3-Diaminopropionic acid	Asn/D-Asn/NFo-Dpr	C4H6N2O2	114.0429274472	PDB: ASN/PDB: DSG/C(C(CN)NC=O)(=O)O in CSID: 8873525
-D-Leucic acid (2-hydroxy-4-methylpentanoic acid)/(R)-Leucic acid/3-hydroxyhexanoic acid/2-hydroxy-3-methyl-pentanoic acid/D-2-hydroxy-3-methyl-pentanoic acid	C5:0-Me(4)-OH(2)/4Me-D-Hva/C6:0-OH(3)/Hmp/D-Hmp	C6H10O2	114.0680795652	CSID: 83753/CSID: 388986/CSID: 133518/CSID: 144317/CSID: 144317
-DL-Ornithine/D-Ornithine	Orn/D-Orn	C5H10N2O	114.0793129535	CSID: 380/CSID: 64236
-DL-Aspartic acid/D-Aspartic acid/N-formyl-isoserine	Asp/D-Asp/NFo-Iser	C4H5NO3	115.0269430320	CSID: 411/CSID: 75697/C(C(C(=O)O)O)NC=O in CSID: 8503913
-beta-hydroxyvaline/D-beta-hydroxyvaline/N-Methylthreonine/O-Methylthreonine	bOH-Val/D-bOH-Val/NMe-Thr/OMe-Thr	C5H9NO2	115.0633285383	CSID: 244525/CID: 192763/CSID: 5373925/CSID: 193545
-2.3-dihydroxy-3-methylbutanoic acid/2.4-dihydroxy-3-methylbutanoic acid	iC5:0-OH(2.3)/iC5:0-OH(2.4)	C5H8O3	116.0473441231	CSID: 657/C(C(C(CO)C)O)(=O)O in: NOR00082
-2-Methylcysteine/Methylcysteine	aMe-Cys/NMe-Cys	C4H7NOS	117.0248345420	CSID: 8233116/CSID: 2074082
-4-Hydroxythreonine	4OH-Thr	C4H7NO3	117.0425930962	CSID: 3137512
-2.3.4-trihydroxy-butanoic acid	C4:0-OH(2.3.4)	C4H6O4	118.0266086810	CSID: 388628
-phenylacetic acid	Pha	C8H6O	118.0418648147	CSID: 10181341
-4-Hydroxybenzoic acid	pOH-Bz	C7H4O2	120.0211293726	CSID: 132
-trans2.trans4.trans6-trioctaneic acid	C8:3(t2.t4.t6)	C8H8O	120.0575148789	CSID: 4520024
-hydroxypicolinic acid	Hpa	C6H3NO2	121.0163783457	CSID: 12827
-oct-7-ynoic acid/2.trans4-octenoic acid	C8:0:1(7)/C8:2(2.t4)	C8H10O	122.0731649431	CSID: 4472125/CSID: 4944992
-4-oxo-5-methylproline/4-oxo-homoproline/N-Formyl-Proline	4oxo-5Me-Pro/4oxo-Hpr/NFo-Pro	C6H7NO2	125.0476784741	CSID: 2564339/CSID: 10739339/CSID: 87055
-octanoic acid/6-methylheptanoic acid	C8:0/iC8:0	C8H14O	126.1044650715	CSID: 370/CSID: 81904
-beta-ureido-dehydroAlanine	bU-dAla	C4H5N3O2	127.0381764203	PDB: UAL
-N-formyl-Valine/N-Acetyl-2-aminoisobutyric acid/3-Hydroxy-5-methylproline	NFo-Val/Ac-Aib/3OH-5Me-Pro	C6H9NO2	127.0633285383	CSID: 90479/CSID: 203779/CSID: 3823469
-N-Methyl-Leucine/D-N-methyl-Leucine/N-Methyl-Isoleucine/N-methyl-alloIsoleucine/D-N-methyl-alloIsoleucine/beta-methylisoleucine/homoisoleucine/alpha-ethylnorvaline/Dolavaline/2-methyl-3-aminohexadecanoic acid	NMe-Leu/D-NMe-Leu/NMe-Ile/NMe-aIle/D-NMe-aIle/bMe-Ile/Hil/Et-Nva/Dov/C6:0-Me(2)-NH2(3)	C7H13NO	127.0997140446	CSID: 493595/CSID: 493595/CSID: 487199/CCC(C)C(C(=O)O)NC in: NOR00428/CCC(C)C(C(=O)O)NC in: NOR00428/CSID: 19951406/CSID: 454232/CSID: 452678/CSID: 10731564/CSID: 21378848
-DL-Glutamine/D-Glutamine/N-methylasparagine/beta-methyl-asparagine/D-N2-methyl-asparagine/N1-acetyl-2.3-Diaminopropionic acid	Gln/D-Gln/NMe-Asn/bMe-Asn/D-N2Me-Asn/NAc-Dpr	C5H8N2O2	128.0585775114	PDB: GLN/PDB: DGN/CSID: 311563/CSID: 2284493/CSID: 288387/C(C(CN)NC(C)=O)(=O)O in CSID: 8570696
-3-methoxy-hexanoic acid/3-hydroxy-heptanoic acid	C6:0-OMe(3)/C7:0-OH(3)	C7H12O2	128.0837296294	CSID: 277923/CSID: 2340494
-DL-Lysine/D-Lysine/beta lysine/N-Hydroxy-histamine	Lys/D-Lys/bLys/N-OH-Hta	C6H12N2O	128.0949630177	CSID: 843/CSID: 51793/PDB: KBE/C1(CCCN1)CCNO in CSID: 4589228
-DL-Glutamic acid/D-Glutamic Acid/beta-methyl-aspartic acid/D-beta-methyl-aspartic acid/beta-methoxy-aspartic acid/O-acetyl-Serine	Glu/D-Glu/bMe-Asp/D-bMe-Asp/bOMe-Asp/Ac-Ser	C5H7NO3	129.0425930962	CSID: 591/PDB: DGL/PDB: 2AS/PDB: ACB/CSID: 92764/CSID: 184
-L-acosamine/3-hydroxyleucine/beta-hydroxy-N-Methyl-Valine/gamma-hydroxy-N-Methyl-Valine/L-ristosamine	Aco/3OH-Leu/bOH-NMe-Val/gOH-NMe-Val/Ria	C6H11NO2	129.0789786025	CSID: 370989/CSID: 244507/CSID: 9205156/CID: 12439044/CSID: 370989
-2-hydroxy-3-methyl-butanedioic acid	iC5:0-OH(2)-CA(4)	C5H6O4	130.0266086810	CSID: 485839
-Hydroxyasparagine/D-HydroxyAsparagine	OH-Asn/D-OH-Asn	C4H6N2O3	130.0378420693	CSID: 3670287/CSID: 3670287
-alpha-guanidino Serine	gSer	C3H6N4O2	130.0490754576	C(C(=O)O)(N)(O)NC(=N)N in: NOR00426
-2.3-dihydroxy-3-methylpentanoic acid	aC6:0-OH(2.3)	C6H10O3	130.0629941873	CSID: 7
-N5-hydroxy ornithine/D-N5-HydroxyOrnithine/hydroxy-beta lysine	OH-Orn/D-OH-Orn/OH-bLys	C5H10N2O2	130.0742275756	CSID: 148381/C(CC(C(=O)O)N)CNO in: NOR00205/C(NCC(=O)O)(CCN)O in: NOR00634
-Hydroxyaspartic acid/D-Hydroxyaspartic acid	OH-Asp/D-OH-Asp	C4H5NO4	131.0218576541	CSID: 5232/CSID: 5232
-Methionine/N.S-dimethylcysteine	Met/diMe-Cys	C5H9NOS	131.0404846062	CSID: 853/CSID: 4450935
-arabinose/lyxose	Ara/Lyx	C5H8O4	132.0422587452	CSID: 224/CSID: 831
-L-Olivose	Oli	C6H12O3	132.0786442515	CSID: 164228
-PhenylGlycine/D-PhenylGlycine	Ph-Gly/D-ph-Gly	C8H7NO	133.0527638520	CSID: 3732/PDB: PG9
-phenylalaninol	Pheol	C9H11N	133.0891493583	CSID: 69116
-4-Chloro-Threonine	4Cl-Thr	C4H6ClNO2	135.0087064420	CSID: 111708
-2.3-dihydroxy-4-chloro-butanoic acid	C4:0-OH(2.3)-Cl(4)	C4H5ClO3	135.9927220268	CSID: 25900403
-2.3-dihydroxybenzoic acid	diOH-Bz	C7H4O3	136.0160439947	CSID: 18
-2-methyl-7-octynoic acid/2.trans4-7-methyl-octenoic acid	C8:0:1(7)-Me(2)/iC9:2(2.t4)	C9H12O	136.0888150073	CSID: 24770189/CSID: 10761068
-DL-Histidine	His	C6H7N3O	137.0589118624	CSID: 752
-dehydropyrrolidone	dPyr	C6H6N2O2	138.0429274472	C1(CC(C(=CC(=O)O)N1)N)=O in CSID: 10199318
-acetylproline/2.3-dimethylpyroglutamic acid	Ac-Pro/2Me-3Me-pGlu	C7H9NO2	139.0633285383	CSID: 285677/CSID: 13080150
-5.5-dimethyl-2-oxo-hexanoic acid	C6:0-Me(5.5)-oxo(2)	C8H12O2	140.0837296294	CID: 21197379
-argininal	Argal	C6H12N4	140.1061964060	CSID: 10655329
-Nonanoic acid/d-6-Methyloctanoic acid/7-Methyloctanoic acid	C9:0/aC9:0/iC9:0	C9H16O	140.1201151357	CSID: 7866/CSID: 10015/CSID: 31022
-N-methylchloropyrrole	MCP	C6H4ClNO	140.9981417557	CSID: 7404981
-N-Acetylisovaline/N-Acetylvaline/N-Formylisoleucine/N-Formylleucin/4-Amino-2.2-dimethyl-3-oxopentanoic acid/4-oxovancosamine	Ac-Ival/Ac-Val/NFo-Ile/NFo-Leu/Ibu/4oxo-Van	C7H11NO2	141.0789786025	CSID: 272193/CSID: 198159/CSID: 383482/CSID: 90475/CSID: 29322188/C1(C(C(CC(O1)O)(C)N)=O)C in CSID: 10249894
-N-dimethyl-leucine/N.beta-dimethyl-leucine/O-acetyl-leucinol/N.O-dimethyl-isoleucine	NdMe-Leu/NMe-bMe-Leu/OAc-Leuol/NMe-OMe-Ile	C8H15NO	141.1153641088	CSID: 500040/CID: 15385160/CID: 23037829/CSID: 27194495
-beta-methylglutamine/D-beta-methylglutamine	bMe-Gln/D-bMe-Gln	C6H10N2O2	142.0742275756	CID: 44602399/CSID: 24604116
-3-hydroxy-octanoic acid/2.2-dimethyl-3-hydroxyhexanoic acid/3-hydroxy-2-methyl-heptanoic acid	C8:0-OH(3)/C6:0-Me(2.2)-OH(3)/C7:0-Me(2)-OH(3)	C8H14O2	142.0993796936	CSID: 24791/CSID: 21418738/CSID: 27143447
-3-Methyl-Glutamic acid/Glutamic Acid methyl ester/D-Glutamic Acid methyl ester/D-Glutamic Acid methyl ester/2-Aminoadipic acid	3Me-Glu/MeO-Glu/D-MeO-Glu/MeO-D-Glu/Aad	C6H9NO3	143.0582431604	CSID: 207514/CSID: 66546/CSID: 66546/CSID: 66546/CSID: 456
-L-actinosamine/L-eremosamine/norstatine/Vancosamine/N-methyl-hydroxyisoleucine	Act/Ere/Nst/Van/NMe-OH-Ile	C7H13NO2	143.0946286667	CID: 20377364/CSID: 9542085/CSID: 151726/CSID: 164304/CSID: 24770217
-beta-hydroxyglutamine/D-beta-hydroxy-N2-methyl-asparagine/D-beta-hydroxy-N2-methyl-asparagine	OH-Gln/Me-OH-Asn/D-N2Me-bOH-Asn	C5H8N2O3	144.0534921335	CID: 22592766/CSID: 24604117/C(C(=O)O)(N)C(C(=O)NC)O in: NOR00669
-methoxyaspartic acid	OMe-Asp	C5H7NO4	145.0375077183	C(C(C(C(=O)O)N)=[O]C)(=O)O in: NOR00717
-3.5-hydroxy-4-amino-hexadecanoic acid	C6:0-OH(3.5)-NH2(4)	C6H11NO3	145.0738932246	C(CC(C(C(C)O)N)O)(O)=O in: NOR00444
-L-rhamnose	Rha	C6H10O4	146.0579088094	CSID: 190747
-Methionine-S-oxide	O-Met	C5H9NO2S	147.0353992283	CSID: 824
-Chloro-Isoleucine	Cl-Ile	C6H10ClNO	147.0450919483	C(C(O)=O)(N)C(C(C)Cl)C in CSID: 10269389
-DL-Phenylalanine/D-Phenylalanine/beta-phenylalanine/D-beta-phenylalanine/N-methyl-phenylglycine	Phe/D-Phe/bPhe/D-bPhe/NMe-Ph-Gly	C9H9NO	147.0684139162	CSID: 969/CSID: 64639/CSID: 62403/CSID: 598357/CSID: 198596
-2-hydroxyphenyl-2-oxo-ethanoic acid	Hpoe	C8H4O3	148.0160439947	CSID: 348
-Phenyl-lactate/D-Phenyl-lactate	Ph-Lac/D-Ph-Lac	C9H8O2	148.0524295010	CSID: 3715/CID: 643327
-HydroxyPhenylGlycine/D-HydroxyPhenylGlycine	Hpg/D-Hpg	C8H7NO2	149.0476784741	CSID: 83189/CID: 89853
-2.trans4-8-methyl-noneoic acid	iC10:2(2.t4)	C10H14O	150.1044650715	C(C=CC=CCCC(C)C)(O)=O in CSID: 16736750
-cysteic acid/D-cysteic acid	CysA/D-CysA	C3H5NO4S	150.9939283441	PDB: OCS/PDB: 00C
-D-4-fluoroPhenylGlycin	D-F-ph-Gly	C8H6FNO	151.0433428199	CSID: 88776
-3-amino-2-methyloct-7-ynoic acid	C8:0:1(7)-Me(2)-NH2(3)	C9H13NO	151.0997140446	C(CCCC#C)(C(C(=O)O)C)N in CSID: 8230475
-2-methyl-3-hydroxy-7-octynoic acid	C8:0:1(7)-Me(2)-OH(3)	C9H12O2	152.0837296294	CSID: 9964309
-2-methyl-8-noneic acid	C9:1(8)-Me(2)	C10H16O	152.1201151357	CID: 17824924
-Hydroxyhistidine	OH-His	C6H7N3O2	153.0538264845	CSID: 379547
-N-methyl homo vinylogous Valine	NMe-hv-Val	C9H15NO	153.1153641088	C(C(NC)C(C)C)=C(C(O)=O)C in CSID: 10213622
-capreomycidine/enduracididine/D-enduracididine	Cap/End/D-End	C6H10N4O	154.0854609639	CSID: 3818574/CSID: 24775830/CSID: 24775830
-decanoic acid/isodecanoic acid/7-methylnonanoic acid	C10:0/iC10:0/aC10:0	C10H18O	154.1357651999	CSID: 2863/CID: 111470/CSID: 4471754
-Alanine-thiazole	Ala-Thz	C6H7N2OS	155.0279085472	CSID: 23916434
-N-Acetylisoleucine/N-acetyl-Leucine/O-desmethyldolaproine	NAc-Ile/NAc-Leu/dDap	C8H13NO2	155.0946286667	CSID: 270615/CSID: 1918/C(C1CCCN1)(C(C(=O)O)C)O in CSID: 9938808
-2-Aminononanoic acid	Me-AOA	C9H17NO	155.1310141730	CSID: 198341
-2-carboxyquinoxaline	COOH-Qui	C9H4N2O	156.0323627609	CSID: 87301
-N-formyl-Glutamine	NFo-Gln	C6H8N2O3	156.0534921335	CSID: 2106926
-hydroxyisovalerylpropionyl	Hip	C8H12O3	156.0786442515	CID: 18942657
-3.4-dimethylglutamine	3Me-4Me-Gln	C7H12N2O2	156.0898776398	CSID: 21376706
-DL-Arginine/D-Arginine/L-(+)-Arginine	Arg/D-Arg/L-Arg	C6H12N4O	156.1011110281	PDB: ARG/PDB: DAR/CSID: 6082
-3-hydroxy-4-methyloctanoic acid/3-hydroxy-nonanoic acid/3-hydroxy-isononanoic acid/3-hydroxy-6-methyloctanoic acid	C8:0-Me(4)-OH(3)/C9:0-OH(3)/iC9:0-OH(3)/aC9:0-OH(3)	C9H16O2	156.1150297578	CSID: 17247549/CSID: 33630/CID: 22472006/CSID: 10361823
-N-trimethyl-leucine	NtMe-Leu	C9H18NO	156.1388392051	C(C(=O)O)(CC(C)C)[N](C)(C)C in: NOR00695
-Citrulline/D-Citrulline	Cit/D-Cit	C6H11N3O2	157.0851266129	CSID: 810/CID: 637599
-isostatine/statine	Ist/Sta	C8H15NO2	157.1102787309	CSID: 19578058/CSID: 2632509
-N6-formyl-HydroxyOrnithine/D-formyl-hydroxyOrnithine	Fo-OH-Orn/D-Fo-OH-Orn	C6H10N2O3	158.0691421977	PDB: FHO/PDB: FH7
-alpha-amino-hydroxyadipic acid	Ahad	C6H9NO4	159.0531577825	CID: 22326384
-N-methyl-2.3-dehydrophenylalanine	NMe-dPhe	C10H9NO	159.0684139162	C(C(O)=O)(=CC1=CC=CC=C1)NC in CSID: 4444584
-O-methyl-L-rhamnose	2OMe-Rha	C7H12O4	160.0735588736	CSID: 4352115
-N-Methyl-Phenylalanine/D-N-Methyl-Phenylalanine/3-methylphenylalanine/Homophenylalanine	NMe-Phe/D-NMe-Phe/3Me-Phe/Hph	C10H11NO	161.0840639804	PDB: MEA/PDB: ZAE/PDB: APD/CSID: 92605
-Hexose/L-glucose/D-Glucose	Hexose/Glc/D-Glc	C6H10O5	162.0528234315	CSID: 23139/CSID: 201/PDB: GLC
-N-hydroxy-dehydro-HydroxyPhenylGlycine/D-N-hydroxy-dehydro-HydroxyPhenylGlycine	OH-dHpg/D-OH-dHpg	C8H5NO3	163.0269430320	CID: 20339127/C(C(=O)O)(C1=CC=C(C=C1)O)=NO in: NOR00822
-Methionine sulfone	O2-Met	C5H9NO3S	163.0303138504	CSID: 63154
-phosphinothricin	PT	C5H10NO3P	163.0398297025	CSID: 4630
-Tyrosine/D-Tyrosine/beta-tyrosine/Phenylserine/N-methyl-HydroxyPhenylGlycine	Tyr/D-Tyr/bTyr/Ph-Ser/NMe-Hpg	C9H9NO2	163.0633285383	CSID: 1121/CSID: 64252/CSID: 389285/CSID: 84951/CID: 15118056
-4-hydroxy-D-phenyl-lactate	4OH-D-Ph-Lac	C9H8O3	164.0473441231	CID: 9378
-propenoyl-alanyloxazole acid	PALOA	C8H8N2O2	164.0585775114	C(C=CC1=COC(=N1)C(N)C)(=O)O in CSID: 10477875
-3.4-dichloro-proline	Cl2-Pro	C5H5Cl2NO	164.9748197878	CID: 21295133
-3.5-dihydroxyphenylglycine/D-3.5-dihydroxyphenylglycine	Dhpg/D-Dhpg	C8H7NO3	165.0425930962	PDB: D3P/PDB: D3P
-cyclo alpha-ketoarginine	ck-Arg	C7H10N4O	166.0854609639	C12(C(CCCN1C(=NC2=O)-N)N)O in CSID: 9977717
-2.2-dimethyl-3-hydroxy-7-octynoic acid	C8:0:1(7)-Me(2.2)-OH(3)	C10H14O2	166.0993796936	CSID: 29330001
-2-carboxy-6-hydroxyoctahydroindole	Choi	C9H13NO2	167.0946286667	C1C(NC2C1CCC(C2)O)C(=O)O in CSID: 10480056
-3-Desoxy-Methyl-4-butenyl-4-methyl threonine	3d-NMe-Bmt	C10H17NO	167.1310141730	CC=CCC(C)CC(NC)C(=O)O in CSID: 4953086
-1-methoxy-beta-alanine-thiazole	OMe-bAla-Thz	C7H8N2OS	168.0357335793	C(N)(CC(=O)OC)C1=NC=CS1 in CSID: 26365309
-2.2-dimethyl-3-hydroxy-7-octenoic acid	C8:1(7)-Me(2.2)-OH(3)	C10H16O2	168.1150297578	C(C(C(CCCC=C)O)(C)C)(O)=O in CSID: 8732670
-9-methyldecanoic acid/8-methyldecanoic acid	iC11:0/aC11:0	C11H20O	168.1514152641	CSID: 4471714/CID: 21813
-4-butenyl-4-methyl threonine/Dolaproine	Bmt/Dap	C9H15NO2	169.1102787309	CC=CCC(C)C(C(C(=O)O)N)O in CSID: 4444325/C1C(CCN1)C(C(C(O)=O)C)OC in CSID: 7986684
-5-hydroxy-capreomycidine	5OH-Cap	C6H10N4O2	170.0803755860	C1C(NC(NC1C(C(=O)O)N)=N)O in CSID: 2301596
-hydroxysecbutyl acetyl propionyl	Hysp	C9H14O3	170.0942943157	C(C(C(C(O)C(CC)C)=O)C)(=O)O in CSID: 10477730
-homoarginine	Har	C7H14N4O	170.1167610923	CSID: 8732
-3-hydroxy-decanoic acid/3-hydroxy-2-methyl-nonanoic acid/2.2-dimethyl-3-hydroxy-octanoic acid/2.4-dimethyl-3-hydroxyisooctanoic acid	C10:0-OH(3)/C9:0-Me(2)-OH(3)/C8:0-Me(2.2)-OH(3)/iC8:0-Me(2.4)-OH(3)	C10H18O2	170.1306798220	CSID: 24790/CSID: 9587708/CSID: 8949283/CSID: 25944197
-N-methoxyacetyl-valine	NOMe-Ac-Val	C8H13NO3	171.0895432888	CSID: 11856685
-N-desmethyldolaisoleuine/alpha-hydroxy-6-methyl-3-aminooctanoic acid	dDil/aC9:0-OH(2)-NH2(3)	C9H17NO2	171.1259287951	C(C(N)C(C)CC)(CC(O)=O)OC in CSID: 9938808/C(C(C(CCC(CC)C)N)O)(=O)O in CSID: 10475103
-N-acetyl-HydroxyOrnithine/D-N-acetyl-HydroxyOrnithine	Ac-OH-Orn/D-Ac-OH-Orn	C7H12N2O3	172.0847922619	PDB: AHO/CSID: 3670289
-tryptophanol	Trpol	C11H12N2	172.1000483956	CSID: 10234
-N-methyldichloropyrrole-2-carboxylic acid	MdCP	C6H3Cl2NO	174.9591697236	CSID: 21926880
-beta.beta-dimethyl-Methionine-S-oxide	bbMe2-O-Met	C7H13NO2S	175.0666993567	CSID: 29322228
-alpha-amino-phenyl-valeric acid	Apv	C11H13NO	175.0997140446	CSID: 262061
-Homotyrosine/N-methyltyrosine/beta-hydroxy-N-Methyl-Phenylalanine	Hty/NMe-Tyr/bOH-NMe-Phe	C10H11NO2	177.0789786025	CSID: 3365526/CSID: 453342/CSID: 14028021
-propenoyl-2-aminobutanoyloxazole acid	PAOA	C9H10N2O2	178.0742275756	C(C=CC1=COC(=N1)C(N)CC)(=O)O in CSID: 27026296
-2.4-dimethyl-dec-9-ynoic acid/10-methyl-2.trans4-undecanoic acid	C10:0:1(9)-Me(2.4)/iC12:2(2.t4)	C12H18O	178.1357651999	C(C(CC(CCCCC#C)C)C)(=O)O in CSID: 23076292/C(C=CC=CCCCCC(C)C)(O)=O in CSID: 24677772
-beta-hydroxy-tyrosine/3.4-dihydroxyphenylalanine	bOH-Tyr/diOH-Phe	C9H9NO3	179.0582431604	CSID: 13930867/CSID: 813
-proline-thiazole	Pro-Thz	C8H8N2OS	180.0357335793	C1=CSC(=N1)C2CCC(N2)C(=O)O in CSID: 8971346
-2-methyl-5-dodecenoic acid	C12:1(5)	C12H20O	180.1514152641	CSID: 4471802
-Anticapsin	Aca	C9H11NO3	181.0738932246	CSID: 2796855
-D-homoarginine	D-Har	C7H10N4O2	182.0803755860	CSID: 53295
-vinylogous arginine	v-Arg	C8H14N4O	182.1167610923	C(C(N)CCCNC(=N)N)=CC(=O)O in CSID: 8946030
-dodecanoic acid/isododecanoic acid	C12:0/iC12:0	C12H22O	182.1670653283	CSID: 3756/CID: 75942
-3-chloro-4-hydroxyphenylglycine	Cl-Hpg	C8H6ClNO2	183.0087064420	CSID: 3817439
-N-methyl-butenylthreonine/2-amino-8-oxo-decanoic acid	NMe-Bmt/C10:0-NH2(2)-oxo(8)	C10H17NO2	183.1259287951	CSID: 9944222/CSID: 16281719
-2.3-Dehydro-Tryptophan	dh-Trp	C11H8N2O	184.0636628893	CSID: 7991355
-ureido-4-oxovancosamine	U4oxo-Van	C8H12N2O3	184.0847922619	C1(C2(C(CC(O1)O)(C)NC(N2)=O)O)C in: NOR00711
-alpha-ketoarginine	k-Arg	C7H12N4O2	184.0960256502	C(C(C(CCCNC(=N)N)N)=O)(=O)O in CSID: 10477079
-3-hydroxy-undecanoic acid/3-hydroxy-isoundecanoic acid/3-hydroxy-2-methyl-decanoic acid/3-hydroxy-4-methyl-decanoic acid	C11:0-OH(3)/iC11:0-OH(3)/C10:0-Me(2)-OH(3)/C10:0-Me(4)-OH(3)	C11H20O2	184.1463298862	CSID: 2340495/CC(C)CCCCCC(CC(=O)O)O in: NOR00398/CSID: 13775620/CSID: 28533406
-Dolapyrrolidone	Dpy	C12H11NO	185.0840639804	CSID: 8735462
-Dolaisoleucine/8-hydroxy-2-amino-decanoic acid/9-hydroxy-2-amino-decanoic acid	Dil/C10:0-OH(8)-NH2(2)/C10:0-OH(9)-NH2(2)	C10H19NO2	185.1415788593	C(CC(O)=O)(OC)C(C(C)CC)NC in CSID: 7986684/CSID: 26949211/C(C(N)CCCCCCC(C)O)(=O)O in CSID: 10279723
-DL-Tryptophan/D-Tryptophan	Trp/D-Trp	C11H10N2O	186.0793129535	CSID: 1116/CSID: 8707
-hydrated alpha-ketoarginine	hk-Arg	C7H14N4O2	186.1116757144	C(C(C(CCCN=C(N)N)N)O)(=O)O in CSID: 8946570
-dehydro vinylogous tyrosine	dv-Tyr	C11H9NO2	187.0633285383	C(C(N)=CC1=CC=C(C=C1)O)=CC(=O)O in CSID: 8185737
-3.4-dihydroxyArginine	diOH-Arg	C6H12N4O3	188.0909402723	C(C(C(C(O)=O)N)O)(CN=C(N)N)O in CSID: 8801410
-vinylogous tyrosine/N-acetylphenylalanine	v-Tyr/Ac-Phe	C11H11NO2	189.0789786025	C(C(N)CC1=CC=C(C=C1)O)=CC(=O)O in CSID: 10477079/CSID: 1923
-kynurenine/D-kynurenine	Kyn/D-Kyn	C10H10N2O2	190.0742275756	CSID: 823/CID: 1152206
-coronafacic acid	CFA	C12H14O2	190.0993796936	CSID: 13300082
-N-methyl-4-methylamino-phenylalanine/N.O-dimethyl-tyrosinecarboxamid	NMe-MeA-Phe/NMe-OMe-TyrC	C11H14N2O	190.1106130819	CID: 21137790/CID: 19003692
-alpha-amino-hydroxyphenyl-valeric acid/N-methyl-homotyrosine/3-methyl-homotyrosine/ethylene inserted tyrosine/N.O-dimethyl-tyrosine/D-N.O-dimethyl-tyrosine	Ahv/NMe-Hty/3Me-Hty/e-Tyr/NMe-OMe-Tyr/D-NMe-OMe-Tyr	C11H13NO2	191.0946286667	C(C(=O)O)(CCCC1=CC=C(C=C1)O)N in CSID: 142959/C1=CC(=CC=C1CCC(C(=O)O)NC)O in CSID: 10477716/C1=CC(=CC=C1CC(C(C(=O)O)N)C)O in: NOR00265/C(C(N)CC1=CC=C(C=C1)O)CC(=O)O in CSID: 9977717/CID: 18925327/CID: 18925327
-10-methyl-2.trans4-dodecenoic acid	aC13:2(2.t4)	C13H20O	192.1514152641	C(C=CC=CCCCCC(CC)C)(O)=O in CSID: 24665012
-di-chloro-N-methyl-dehydroLeucine	Cl2-NMe-dhLeu	C7H9Cl2NO	193.0061199162	C(C(O)=O)(NC)=CC(C)C(Cl)Cl in CSID: 8701761
-beta-methoxy-tyrosine	bOMe-Tyr	C10H11NO3	193.0738932246	CSID: 16174140
-O-sulfate-2-hydroxy-3-methylpentanoic acid	OSu-Hmp	C6H10O5S	194.0248941215	C(C(C(CC)C)O[S](=O)(=O)O)(=O)O in CSID: 10477875
-methyloxazoline-isoleucine	MeOx-Ile	C11H18N2O	194.1419132103	C(N)(C(C)CC)C1=NC(C(C1)C)C(=O)O in CSID: 10477991
-11-methyl-3-dodecenoic acid/10-methyl-3-dodecenoic acid	iC13:1(3)/aC13:1(3)	C13H22O	194.1670653283	C(CC=CCCCCCCC(C)C)(O)=O in: NOR00296/C(CC=CCCCCCC(CC)C)(O)=O in: NOR00767
-di-chloro-N-methyl-Leucine	Cl2-NMe-Leu	C7H11Cl2NO	195.0217699804	C(C(O)=O)(NC)CC(C)C(Cl)Cl in CSID: 8773801
-3-hydroxy-5-dodecenoic acid/9-oxo-2.4-dimethyldecanoic acid/8-hydroxy-2.4.6-trimethyl-4-nonenoic acid	C12:1(5)-OH(3)/C10:0-Me(2.4)-oxo(9)/C9:1(4)-Me(2.4.6)-OH(8)	C12H20O2	196.1463298862	CSID: 10761118/C(C(CC(CCCCC(C)=O)C)C)(=O)O in CSID: 8946480/C(C(CC(=CC(CC(C)O)C)C)C)(O)=O in CSID: 8007368
-11-methyldodecanoic acid/10-methyldodecanoic acid	iC13:0/aC13:0	C13H24O	196.1827153925	CID: 33002/CSID: 2282934
-chloro-tyrosine	Cl-Tyr	C9H8ClNO2	197.0243565062	CSID: 106510
-2-amino-9.10-epoxi-8-oxodecanoic acid	C10:0-NH2(2)-Ep(9)-oxo(8)	C10H15NO3	197.1051933530	CSID: 11345228
-4-butenyl-4-methyl-N.4-methyl threonine	Me2-Bmt	C11H19NO2	197.1415788593	CSID: 4450325
-3-hydroxy-dodecanoic acid/3-hydroxy-isododecanoic acid/3-hydroxy-2-methyl-undecanoic acid	C12:0-OH(3)/iC12:0-OH(3)/C11:0-Me(2)-OH(3)	C12H22O2	198.1619799504	CSID: 85026/CID: 15089799/CSID: 13775586
-9-hydroxy-2-amino-8-oxo-decanoic acid	C10:0-OH(9)-NH2(2)-oxo(8)	C10H17NO3	199.1208434172	CSID: 25942012
-N-acetyl-N6-formyl-N6-hydroxyOrnithine	NAc-Fo-OH-Orn	C8H12N2O4	200.0797068840	C(C(=O)O)(NC(C)=O)CCCN(O)C=O in CSID: 3294
-N1-methyl-tryptophan	1Me-Trp	C12H12N2O	200.0949630177	CSID: 88584
-5-hydroxytryptophan/phototryptophan	OH-Trp/pTrp	C11H10N2O2	202.0742275756	CSID: 141/CID: 10331043
-N-methyl-4-dimethylamino-phenylalanine	NMe-Me2A-Phe	C12H16N2O	204.1262631461	CSID: 27594543
-vinylogous hydroxy tyrosine	v-OH-Tyr	C11H11NO3	205.0738932246	C(C(N)CC1=CC(=C(C=C1)O)O)=CC(=O)O in CSID: 9204437
-alpha-amino-methoxyphenyl-valeric acid	Amv	C12H15NO2	205.1102787309	CSID: 9681632
-N-Methyl-Lanthionine	NMe-Lan	C6H10N2O4S	206.0361275098	C(SCC(C(=O)O)N)C(C(O)=O)NO in: NOR00149
-3-nitrotyrosine	3NO2-Tyr	C9H8N2O4	208.0484067556	CSID: 205676
-7-tetradecenoic acid/12-methyl-3-tridecenoic acid	C14:1(7)/iC14:1(3)	C14H24O	208.1827153925	CSID: 10722652/PDB: LNG
-D-PhosphateAsparagine	D-PO-Asn	C4H7N2O6P	210.0041724777	C(C(C(C(O)=O)N)O[P](O)(=O)O)(=O)N in: NOR00025
-propenoyl-O-methylserinylthiazole acid	PMST	C9H10N2O2S	210.0462982656	C(C=CC1=CSC(=N1)C(N)COC)(=O)O in CSID: 8503913
-5-oxo-8-hydroxy-2.4.6-trimethyl-4-nonaneic acid	C9:1(Me4)-Me(2.4.6)-OH(8)-Oxo(5)	C12H18O3	210.1255944441	C(C(CC(C(C(CC(C)O)C)=O)=C)C)(O)=O in CSID: 8434247
-tetradecanoic acid/12-methyl-tridecanoic acid	C14:0/iC14:0	C14H26O	210.1983654567	PDB: MYR/CID: 520298
-Chloro-N-methyl-tyrosine/D-3-chloro-N-methyl-Tyrosine	Cl-NMe-Tyr/D-Cl-NMe-Tyr	C10H10ClNO2	211.0400065704	PDB: CNT/C(C(=O)O)(NC)CC1=CC(=C(C=C1)O)Cl in: NOR00614
-3-amino-tridecanoic acid	C13:0-NH2(3)	C13H25NO	211.1936144298	CSID: 26283438
-3-hydroxy-tridecanoic acid/3-hydroxy-isotridecanoic acid/3-hydroxy-10-methyl-dodecanoic acid	C13:0-OH(3)/iC13:0-OH(3)/aC13:0-OH(3)	C13H24O2	212.1776300146	CSID: 4472174/CID: 15089800/C(CC(CCCCCCC(CC)C)O)(O)=O in: NOR00857
-beta-hydroxy-chloro-tyrosine	bOH-Cl-Tyr	C9H8ClNO3	213.0192711283	CSID: 25938524
-3-amino-6-hydroxy-2-piperidone	Ahp	C9H14N2O4	214.0953569482	CSID: 25058696
-N-methyl-5-hydroxytryptophan/methoxytryptophan	NMe-OH-Trp/OMe-Trp	C12H12N2O2	216.0898776398	C(C(=O)O)(NC)CC1=C[N]C2=C1C=C(C=C2)O in CSID: 10476796/O(C(=O)[C@@H](N([H])[H])CC1=C[N](C2=CC=CC=C12)OC)[H] in CSID: 5293532
-2.6-diamino-7-hydroxyazelaic acid	Daz	C9H16N2O4	216.1110070124	CSID: 391749
-4-amino-7-guanidino-2.3-dihydroxyheptanoic acid	Agdha	C8H16N4O3	216.1222404007	CSID: 21377788
-3.5-dichloro-4-hydroxyphenylglycine	Cl2-Hpg	C8H5Cl2NO2	216.9697344099	CSID: 9804791
-DHP-methyloxazolinyl group	DMOG	C11H9NO4	219.0531577825	CSID: 12721
-N-methoxyacetyl-D-phenylalanine	NOMe-Ac-D-Phe	C12H13NO3	219.0895432888	CSID: 11859621
-D-6'-chloro-tryptophan	D-Cl-Trp	C11H9ClN2O	220.0403409214	C(C(=O)O)(N)CC1=NC2=C(C1)C=CC(=C2)Cl in CSID: 8094776
-dihydroxyphenylthiazol group	DHPT	C10H7NO3S	221.0146637862	CSID: 23110909
-12-methyl-3-tetradecenoic acid	aC15:1(3)	C15H26O	222.1983654567	C(CC=CCCCCCCCC(CC)C)(O)=O in: NOR00768
-2.3-dihydroxy-2.6.8-trimethyldeca-(4Z.6E)-dienoic acid/2.3-dihydroxy-trans4.trans6-tridecenoic acid	aC11:2(4.6)-Me(2.6)-OH(2.3)/C13:2(t4.t6)-OH(2.3)	C13H20O3	224.1412445083	C(C(C(C=CC(=CC(CC)C)C)O)(O)C)(O)=O in CSID: 4977118/C(C(C(C=CC=CCCCCCC)O)O)(O)=O in CSID: 4976886
-12-methyltetradecanoic acid	aC15:0	C15H28O	224.2140155209	CSID: 20368
-bromophenylalanine	Br-Phe	C9H8BrNO	224.9789158841	CSID: 77275
-3-amino-tetradecanoic acid/3-amino-isotetradecanoic acid	C14:0-NH2(3)/iC14:0-NH2(3)	C14H27NO	225.2092644940	CSID: 15571256/CID: 22471993
-3-hydroxy-tetradecanoic acid/3-hydroxy-12-methyl-tridecanoic acid	C14:0-OH(3)/iC14:0-OH(3)	C14H26O2	226.1932800788	CSID: 15252/CID: 22471995
-tri-chloro-N-methyl-dehydroLeucine	Cl3-NMe-dhLeu	C7H8Cl3NO	226.9671478841	C(C(O)=O)(NC)=CC(C)C(Cl)(Cl)Cl in CSID: 10477276
-N-acetyltryptophan	Ac-Trp	C13H12N2O2	228.0898776398	CSID: 1925
-beta.beta.N-trimethyltryptophan	bbMe-NMe-Trp	C14H16N2O	228.1262631461	C1=CC=CC2=C1C(=C[N]2)C(C(C(O)=O)NC)(C)C in CSID: 8158974
-3-hydroxy-2.2.4-trimethyl-7-hydroxydecanoic acid	C10:0-Me(2.2.4)-OH(3.7)	C13H24O3	228.1725446367	C(C(C(C(=O)O)(C)C)O)(CCC(CCC)O)C in CSID: 8184030
-tri-chloro-N-methyl-Leucine	Cl3-NMe-Leu	C7H10Cl3NO	228.9827979483	C(C(O)=O)(NC)CC(C)C(Cl)(Cl)Cl in CSID: 10477275
-thiazolylphenylalanine	Phe-Thz	C12H10N2OS	230.0513836435	C(N)(CC1=CC=CC=C1)C2=NC(=CS2)C(O)=O in CSID: 8593238
-D-2-carboxy-tryptophan	D-COOH-Trp	C12H10N2O3	230.0691421977	C(C(O)=O)(N)CC1=C([N]C2=C1C=CC=C2)C(=O)O in CSID: 7987591
-N-methyl-6-chloro-tryptophan	NMe-Cl-Trp	C12H11ClN2O	234.0559909856	C(C(=O)O)(NC)CC1=C[N]C2=C1C=CC(=C2)Cl in CSID: 8805002
-7-hexadecenoic acid/9-hexadecenoic acid	C16:1(7)/C16:1(9)	C16H28O	236.2140155209	CSID: 4895966/CSID: 4445872
-2.3-dihydroxy-trans4.trans6-tetradecenoic acid/2.6.8-trimethyl-5.7-dihydroxy-trans2.trans8-undecenoic acid	C14:2(t4.t6)-OH(2.3)/C11:2(t2.t8)-Me(2.6.8)-OH(5.7)	C14H22O3	238.1568945725	C(C(C(C=CC=CCCCCCCC)O)O)(O)=O in CSID: 8924310/C(C(=CCC(C(C(C(=CCC)C)O)C)O)C)(O)=O in CSID: 10481263
-hexadecanoic acid	C16:0	C16H30O	238.2296655851	CSID: 960
-beta-methyl-bromophenylalanine	bMe-Br-Phe	C10H10BrNO	238.9945659483	C(C(=O)O)(C(C1=CC=C(C=C1)Br)C)N in CSID: 10475327
-3-amino-pentadecanoic acid/3-amino-isopentadecanoic acid/3-amino-12-methyl-tetradecanoic acid	C15:0-NH2(3)/iC15:0-NH2(3)/aC15:0-NH2(3)	C15H29NO	239.2249145582	CSID: 26283439/C(CC(CCCCCCCCCC(C)C)N)(O)=O in: NOR00784/C(CC(CCCCCCCCC(CC)C)N)(O)=O in: NOR00785
-3-hydroxy-13-methyltetradecanoic acid/3-hydroxy-pentadecanoic acid/3-hydroxy-isopentadecanoic acid/3-hydroxy-12-methyl-tetradecanoic acid	C14:0-Me(13)-OH(3)/C15:0-OH(3)/iC15:0-OH(3)/aC15:0-OH(3)	C15H28O2	240.2089301430	CSID: 9218624/CSID: 158374/CSID: 9218624/C(CC(CCCCCCCCC(CC)C)O)(O)=O in: NOR00211
-bromotyrosine/beta-hydroxy-bromophenylalanine	Br-Tyr/bOH-Br-Phe	C9H8BrNO2	240.9738305062	CSID: 131083/CSID: 19757850
-beta.beta.N1.N-tetramethyltryptophan	bbNMe-NMe-Trp	C15H18N2O	242.1419132103	C1=CC=CC2=C1C(=C[N]2C)C(C(C(O)=O)NC)(C)C in CSID: 8570259
-3.4-dihydroxy-tetradecanoic acid/ 3-hydroxy-2.2.4-trimethyl-7-methoxydecanoic acid	C14:0-OH(3.4)/C10:0-Me(2.2.4)-OH(3)-OMe(7)	C14H26O3	242.1881947009	CID: 22667431/CSID: 28587148
-3-amino-4-hydroxy-6-methyl-8-phenyl-5.7-octadienoic acid	C8:2(5.7)-Me(6)-OH(4)-NH2(3)-Ph(8)	C15H17NO2	243.1259287951	C(CC(C(C=C(C=CC1=CC=CC=C1)C)O)N)(=O)O in CSID: 10475327
-tri-chloro-2-hydroxy-N-methyl-Leucine/tri-chloro-5-hydroxy-N-methyl-Leucine	Cl3-2OH-NMe-Leu/Cl3-5OH-NMe-Leu	C7H10Cl3NO2	244.9777125704	C(C(O)=O)(NC)(CC(C)C(Cl)(Cl)Cl)O in CSID: 10477276/C(C(O)=O)(NC)CC(CO)C(Cl)(Cl)Cl in: NOR00511
-N-methyl-6-chloro-5-hydroxytryptophan	NMe-Cl-OH-Trp	C12H11ClN2O2	250.0509056077	C(C(=O)O)(NC)CC1=C[N]C2=C1C=C(C(=C2)Cl)O in CSID: 10473575
-2.3-dihydroxy-trans4.trans6-pentadecenoic acid	C15:2(t4.t6)-OH(2.3)	C15H24O3	252.1725446367	C(C(C(C=CC=CCCCCCCCC)O)O)(O)=O in CSID: 4976888
-3-hydroxy-9-hexadecenoic acid	C16:1(9)-OH(3)	C16H28O2	252.2089301430	C(CC(CCCCCC=CCCCCCC)O)(O)=O in: NOR00720
-3-amino-hexadecanoic acid/3-amino-isohexadecanoic acid	C16:0-NH2(3)/iC16:0-NH2(3)	C16H31NO	253.2405646224	CSID: 24597602/C(CC(CCCCCCCCCCC(C)C)N)(O)=O in: NOR00793
-3-hydroxy-hexadecanoic acid/3-hydroxy-isohexadecanoic acid	C16:0-OH(3)/iC16:0-OH(3)	C16H30O2	254.2245802072	CSID: 266538/C(CC(CCCCCCCCCCC(C)C)O)(O)=O in: NOR00897
-D-3-bromo-N-methyl-Tyrosine	D-Br-NMe-Tyr	C10H10BrNO2	254.9894805704	CSID: 2128826
-pyoverdin Pa A chromophore	ChrPaA	C13H11N3O3	257.0800412350	C1=C(C(=CC2=C1N3C(C(=C2)N)=NC(CC3)C(O)=O)O)O in CSID: 0
-N1-carboxy-bichomotryptophan	N1-COOH-bhTrp	C14H14N2O3	258.1004423261	C(CC1=C[N](C2=C1C=CC=C2)C(=O)O)CC(C(=O)O)N in CSID: 9968260
-isopyoverdin chromophore/pyoverdin chromophore	ChrI/ChrP	C13H13N3O3	259.0956912992	C1=C(C(=CC2=C1N3C(C(=C2)N)NC(CC3)C(O)=O)O)O in: NOR00163/C1=C(C(=CC2=C1N3C(C(=C2)N)NC(CC3)C(O)=O)O)O in CID: 5289234
-5.6-dihydropyoverdin chromophore	ChrD	C13H15N3O3	261.1113413634	C1=C(C(=CC2=C1N3C(C(N)C2)NCCC3C(O)=O)O)O in: NOR00903
-D-6-chloro-N2-formamidotryptophan	D-Cl-CONH2-Trp	C12H10ClN3O2	263.0461545808	C(C(O)=O)(N)CC1=C[N](C2=C1C=CC(=C2)Cl)C(=O)N in CSID: 8138519
-3-amino-8-phenyl-2.4.5-trihydroxyoct-7-enoic acid	C8:1(7)-OH(2.4.5)-NH2(3)-Ph(8)	C14H17NO4	263.1157580393	CSID: 29330841
-5-bromo-tryptophan	Br-Trp	C11H9BrN2O	263.9898149214	CSID: 87339
-9-octadecenoic acid	C18:1(9)	C18H32O	264.2453156493	CSID: 553123
-8.10-Dimethyl-9-hydroxy-7-methoxytridecadienoic acid	DHMDA	C16H26O3	266.1881947009	C(C(C(CCC)C)O)(C(C=CC=CCC(=O)O)OC)C in CSID: 10479168
-3-amino-14-methyl-hexadecanoic acid/3-amino-15-methyl-hexadecanoic acid	aC17:0-NH2(3)/iC17:0-NH2(3)	C17H33NO	267.2562146866	C(CC(CCCCCCCCCCC(CC)C)N)(O)=O in CSID: 2340866/C(CC(CCCCCCCCCCCC(C)C)N)(O)=O in: NOR00801
-3-hydroxy-14-methyl-hexadecanoic acid/3-hydroxy-15-methyl-hexadecanoic acid	aC17:0-OH(3)/iC17:0-OH(3)	C17H32O2	268.2402302714	C(CC(CCCCCCCCCCC(CC)C)O)(O)=O in: NOR00900/CSID: 141849
-3.4-dihydroxy-hexadecanoic acid	C16:0-OH(3.4)	C16H30O3	270.2194948293	CID: 22348653
-4-propenoyl-2-tyrosylthiazole acid	PTTA	C14H12N2O2S	272.0619483298	C(O)(=O)C=CC1=CSC(=N1)C(N)CC2=CC=C(C=C2)O in CSID: 16738243
-N-methyl-2-Bromo-tryptophan	NMe-Br-Trp	C12H11BrN2O	278.0054649856	C(C(=O)O)(NC)CC1=C([N]C2=C1C=CC=C2)Br in CSID: 8007368
-2-bromo-5-hydroxytryptophan	Br-OH-Trp	C11H9BrN2O2	279.9847295435	CSID: 643874
-3-hydroxy-9-octadecenoic acid	C18:1(9)-OH(3)	C18H32O2	280.2402302714	C(CC(CCCCCC=CCCCCCCCC)O)(O)=O in: NOR00724
-azotobactins chromophore	ChrA	C14H11N3O4	285.0749558571	C1=C(C(=CC2=C1N4C3C(=C2)NC(N3CCC4C(O)=O)=O)O)O in: NOR00208
-O-demethyl-Adda	DMAdda	C19H25NO2	299.1885290519	C(C(C(C=CC(=CC(C(CC1=CC=CC=C1)O)C)C)N)C)(O)=O in: NOR00129
-D-3-iodo-N-methyl-Tyrosine	D-I-NMe-Tyr	C10H10INO2	302.9756105704	C(C(=O)O)(NC)CC1=CC(=C(C=C1)O)I in CSID: 9017332
-actinomycin chromophore	ChrAct	C16H10N2O5	310.0589714419	CSID: 86817
-3-amino-9-methoxy-2.6.8-trimethyl-10-phenyldeca-4.6-dienoic acid	Adda	C20H27NO2	313.2041791161	CSID: 10471100
-3-amino-4-hydroxy-6-methyl-8-(p-bromophenyl)-5.7-octadienoic acid	C8:2(5.7)-Me(6)-OH(4)-NH2(3)-brPh(8)	C15H16BrNO2	321.0364307630	C(CC(C(C=C(C=CC1=CC=C(C=C1)Br)C)O)N)(=O)O in CSID: 10476834
-3-amino-6-methyl-12-phenyl-2.4.5-trihydroxydodeca-7.9.11-trienoic acid	C12:3(7.9.11)-Me(6)-OH(2.4.5)-NH2(3)-Ph(12)	C19H23NO4	329.1627082319	C(C(C(C(C(C(C=CC=CC=CC1=CC=CC=C1)C)O)O)N)O)(O)=O in CSID: 8923613
-3-amino-10-(p-ethoxyphenyl)-2.4.5-trihydroxydeca-7.9-dienoic acid	C10:2(7.9)-OH(2.4.5)-NH2(3)-ePh(10)	C18H23NO5	333.1576228540	CSID: 29330839
-O-Acetyl-O-demethylAdda	ADMAdda	C21H27NO3	341.1990937382	C(C(C(C=CC(=CC(C(CC1=CC=CC=C1)OC(C)=O)C)C)N)C)(O)=O in: NOR00144
-3-amino-6.10-dimethyl-12-phenyl-2.4.5-trihydroxydodeca-7.9.11-trienoic acid	C12:3(7.9.11)-Me(6.10)-OH(2.4.5)-NH2(3)-Ph(12)	C20H25NO4	343.1783582961	C(C(C(C(C(C(C=CC=C(C=CC1=CC=CC=C1)C)C)O)O)N)O)(O)=O in CSID: 10187168
-3-amino-6-methyl-12-(p-methoxyphenyl)-2.4.5-trihydroxydodec-11-enoic acid	C12:1(11)-Me(6)-OH(2.4.5)-NH2(3)-mPhe(11)	C20H29NO5	363.2045730466	CSID: 29330842
-norspermidine	NSpd	C6H15N3	129.1265974971	CID: 5942
-spermidine	Spd	C7H17N3	143.1422475613	PDB: SPD
-guanylspermidine	GSpd	C8H19N5	185.1640456359	CID: 3082086
-formyl group	CO	CO	27.9949146221	PDB: FOR
+Ethanolamine	Eta	C2H5N	43.0421990000		CSID: 13835336
+Glycine	Gly	C2H3NO	57.0214640000		CSID: 730
+pyrrolidone	Pyr	C4H5N	67.0421990000		CSID: 11530
+dehydroalanine	dh-Ala	C3H3NO	69.0214640000		CSID: 110510
+pyruvic acid	Pya	C3H2O2	70.0054790000		CSID: 1031
+butanoic acid	C4:0	C4H6O	70.0418650000		CSID: 259
+DL-Alanine/D-Alanine/beta-Alanine/N-Methyl-Glycine	Ala/D-Ala/bAla/NMe-Gly	C3H5NO	71.0371140000		CSID: 582/CSID: 64234/CSID: 234/CSID: 1057
+Lactic acid/D-lactic acid	Lac/D-Lac	C3H4O2	72.0211290000		CSID: 592/CSID: 55423
+Serinol	Serol	C3H7NO	73.0527640000		CSID: 61591
+2.3-dehydro-2-aminobutyric acid/homoserine lactone/N-Methyl-dehydroalanine/hydroxy pyrrolidone	dhAbu/HseL/NMe-Dha/OH-Pyr	C4H5NO	83.0371140000		CSID: 4952645/CSID: 66194/CSID: 118845/CSID: 134682
+2-hydroxy-3-butenoic acid	C4:1(3)-OH(2)	C4H4O2	84.0211290000		CSID: 141066
+2-methyl-butanoic acid	C4:0-Me(2)	C5H8O	84.0575150000		CSID: 8012
+alpha-formylGlycine	aFo-Gly	C3H3NO2	85.0163780000		CSID: 28
+N-Methyl-L-alanine/N-methyl-beta-alanine/alpha-aminobutyric acid/D-alpha-aminobutyric acid/2-Methylalanine/methyl alaninate	NMe-Ala/NMe-bAla/Abu/D-Abu/Aib/D-3OMe-Ala	C4H7NO	85.0527640000		CSID: 4450824/CSID: 68396/PDB: ABA/PDB: DBB/CSID: 5891/CSID: 99878
+isovalinol/valinol	Ivalol/Valol	C5H11N	85.0891490000		CSID: 8329525/CSID: 71352
+3-hydroxybutanoic acid	C4:0-OH(3)	C4H6O2	86.0367790000		CSID: 428
+2.3-Diaminopropionic acid	Dpr	C3H6N2O	86.0480130000		CSID: 357
+DL-Serine/D-Serine/isoserine	Ser/D-Ser/Iser	C3H5NO2	87.0320280000		CSID: 597/CSID: 64231/CSID: 10793
+Sorbic acid	C6:2(t2.t4)	C6H6O	94.0418650000		CSID: 558605
+methyl-succinimide	Me-Suc	C5H5NO	95.0371140000		CSID: 122158
+proline carboxamid	ProC	C5H8N2	96.0687480000		CSID: 479142
+DL-Proline/D-Proline/2-methylamino-2-dehydrobutyric acid/norcoronamic acid	Pro/D-Pro/2Dh-Mabu/norCMA	C5H7NO	97.0527640000		CSID: 594/CSID: 8640/CSID: 16743754/CSID: 28708240
+3-methylvaleric acid/hexanoic acid	Me-Vaa/C6:0	C6H10O	98.0731650000		CSID: 7469/CSID: 8552
+N-formyl-Alanine/D-N-formyl-Alanine	NFo-Ala/D-NFo-Ala	C4H5NO2	99.0320280000		CSID: 72251/CSID: 72251
+DL-Valine/D-Valine/Isovaline/D-Isovaline/Norvaline/D-Norvaline/2-methyl-3-aminobutanoic acid/N-dimethyl-Alanine/3-amino-pentanoic acid	Val/D-Val/Ival/D-Ival/Nva/D-Nva/Mab/NdMe-Ala/C5:0-NH2(3)	C5H9NO	99.0684140000		CSID: 1148/CSID: 64635/CSID: 85483/PDB: DIV/CSID: 801/CSID: 388660/CSID: 471786/CSID: 9962964/CSID: 11271826
+Leucinol/Isoleucinol	Leuol/Ileol	C6H13N	99.1047990000		CSID: 71362/CSID: 82355
+2-hydroxy-3-epoxy-butanoic acid	C4:0-OH(2)-Ep(3)	C4H4O3	100.0160440000		CSID: 15475591
+Succinic acid	Suc	C4H4O3	100.0160440000		CSID: 7634
+2-hydroxyisovaleric acid/D-2-hydroxyisovalerate	Hiv/D-Hiv	C5H8O2	100.0524300000		CSID: 90190/CID: 5289545
+2.4-diaminobutyric acid/D-2.4-diaminobutyric acid/2.3-diaminobutyric acid/(2S.3S)-2.3-diaminobutyric acid/(2R.3R)-2.3-diaminobutyric acid	Dab/D-Dab/Dbu/L-Dbu/D-Dbu	C4H8N2O	100.0636630000		CSID: 457/CID: 638153/CSID: 4475641/CID: 11768553/PDB: VDL
+dehydro-cysteine	dhCys	C3H3NOS	100.9935340000		CSID: 24784832
+Threonine/D-Threonine/allo-Threonine/D-allo-Threonine/Homoserine/D-Homoserine/N-Methyl-Serine/N-Methyl-D-Serine/4-amino-3-hydroxybutyric acid	Thr/D-Thr/aThr/D-aThr/Hse/D-Hse/NMe-Ser/D-NMe-Ser/OH-4Abu	C4H7NO2	101.0476780000		PDB: THR/PDB: DTH/PDB: ALO/CSID: 81824/CSID: 758/CSID: 2006329/CSID: 481791/PDB: DSE/CSID: 2064
+2.3-dihydroxy-butanoic acid	C4:0-OH(2.3)	C4H6O3	102.0316940000		CSID: 219301
+DL-Cysteine	Cys	C3H5NOS	103.0091840000		CSID: 574
+benzoic acid	Bz	C7H4O	104.0262150000		CSID: 238
+N-methylglutamine	NMe-Gln	C6H10N2	110.0843980000		CSID: 10652941
+4-oxo-proline/pyroglutamic acid	4oxo-Pro/pGlu	C5H5NO2	111.0320280000		CSID: 366185/CSID: 485
+3-Methylproline/4-Methylproline/homoproline/D-homoproline/coronamic acid	3Me-Pro/4Me-Pro/Hpr/D-Hpr/CMA	C6H9NO	111.0684140000		CSID: 10610754/CSID: 312597/CSID: 826/CSID: 643442/CSID: 117751
+keto-Leucine/2-epoxy-hexanoic acid	k-Leu/C6:0-Ep(2)	C6H8O2	112.0524300000		CSID: 69/CSID: 14066572
+Hydroxy-cycloOrnithine/D-Hydroxy-cycloOrnithine	OH-cOrn/D-OH-cOrn	C5H8N2O	112.0636630000		CSID: 13539649/CSID: 13539649
+heptanoic acid/5-methyl-hexanoic acid	C7:0/iC7:0	C7H12O	112.0888150000		CSID: 7803/CID: 12344
+aziridine dicarboxylic acid	Azd	C4H3NO3	113.0112930000		CSID: 11582505
+3-Hydroxyproline/4-Hydroxyproline/D-Hydroxyproline/2-formamidobutanoic acid	3OH-Pro/4OH-Pro/D-4OH-Pro/NFo-D-Abu	C5H7NO2	113.0476780000		CSID: 486216/PDB: HYP/CID: 440014/CSID: 486348
+Leucine/D-Leucine/Isoleucine/D-Isoleucine/allo-Isoleucine/D-allo-Isoleucine/N-Methyl-L-valine/D-N-Methylvaline/3-Methylvaline/D-tert-Leu/2-methyl-3-aminopentanoic acid/D-N-methyl-norvaline	Leu/D-Leu/Ile/D-Ile/aIle/D-aIle/NMe-Val/D-NMe-Val/t-Leu/D-t-Leu/Map/D-NMe-Nva	C6H11NO	113.0840640000		CSID: 834/CSID: 388617/CSID: 769/CSID: 69017/CSID: 89698/CSID: 85019/CSID: 4225/CSID: 4225/CSID: 270637/CID: 6950340/CSID: 11643060/CSID: 10652938
+hydroxyacetyl propionyl/pentanedioic acid	Hap/Pda	C5H6O3	114.0316940000		C(C(C(CO)=O)C)(=O)O in CSID: 10477731/CSID: 723
+DL-Asparagine/D-Asparagine/N1-formyl-2.3-Diaminopropionic acid	Asn/D-Asn/NFo-Dpr	C4H6N2O2	114.0429270000		PDB: ASN/PDB: DSG/C(C(CN)NC=O)(=O)O in CSID: 8873525
+D-Leucic acid (2-hydroxy-4-methylpentanoic acid)/(R)-Leucic acid/3-hydroxyhexanoic acid/2-hydroxy-3-methyl-pentanoic acid/D-2-hydroxy-3-methyl-pentanoic acid	C5:0-Me(4)-OH(2)/4Me-D-Hva/C6:0-OH(3)/Hmp/D-Hmp	C6H10O2	114.0680800000		CSID: 83753/CSID: 388986/CSID: 133518/CSID: 144317/CSID: 144317
+DL-Ornithine/D-Ornithine	Orn/D-Orn	C5H10N2O	114.0793130000		CSID: 380/CSID: 64236
+DL-Aspartic acid/D-Aspartic acid/N-formyl-isoserine	Asp/D-Asp/NFo-Iser	C4H5NO3	115.0269430000		CSID: 411/CSID: 75697/C(C(C(=O)O)O)NC=O in CSID: 8503913
+beta-hydroxyvaline/D-beta-hydroxyvaline/N-Methylthreonine/O-Methylthreonine	bOH-Val/D-bOH-Val/NMe-Thr/OMe-Thr	C5H9NO2	115.0633290000		CSID: 244525/CID: 192763/CSID: 5373925/CSID: 193545
+2.3-dihydroxy-3-methylbutanoic acid/2.4-dihydroxy-3-methylbutanoic acid	iC5:0-OH(2.3)/iC5:0-OH(2.4)	C5H8O3	116.0473440000		CSID: 657/C(C(C(CO)C)O)(=O)O in: NOR00082
+2-Methylcysteine/Methylcysteine	aMe-Cys/NMe-Cys	C4H7NOS	117.0248350000		CSID: 8233116/CSID: 2074082
+4-Hydroxythreonine	4OH-Thr	C4H7NO3	117.0425930000		CSID: 3137512
+2.3.4-trihydroxy-butanoic acid	C4:0-OH(2.3.4)	C4H6O4	118.0266090000		CSID: 388628
+phenylacetic acid	Pha	C8H6O	118.0418650000		CSID: 10181341
+4-Hydroxybenzoic acid	pOH-Bz	C7H4O2	120.0211290000		CSID: 132
+trans2.trans4.trans6-trioctaneic acid	C8:3(t2.t4.t6)	C8H8O	120.0575150000		CSID: 4520024
+hydroxypicolinic acid	Hpa	C6H3NO2	121.0163780000		CSID: 12827
+oct-7-ynoic acid/2.trans4-octenoic acid	C8:0:1(7)/C8:2(2.t4)	C8H10O	122.0731650000		CSID: 4472125/CSID: 4944992
+4-oxo-5-methylproline/4-oxo-homoproline/N-Formyl-Proline	4oxo-5Me-Pro/4oxo-Hpr/NFo-Pro	C6H7NO2	125.0476780000		CSID: 2564339/CSID: 10739339/CSID: 87055
+octanoic acid/6-methylheptanoic acid	C8:0/iC8:0	C8H14O	126.1044650000		CSID: 370/CSID: 81904
+beta-ureido-dehydroAlanine	bU-dAla	C4H5N3O2	127.0381760000		PDB: UAL
+N-formyl-Valine/N-Acetyl-2-aminoisobutyric acid/3-Hydroxy-5-methylproline	NFo-Val/Ac-Aib/3OH-5Me-Pro	C6H9NO2	127.0633290000		CSID: 90479/CSID: 203779/CSID: 3823469
+N-Methyl-Leucine/D-N-methyl-Leucine/N-Methyl-Isoleucine/N-methyl-alloIsoleucine/D-N-methyl-alloIsoleucine/beta-methylisoleucine/homoisoleucine/alpha-ethylnorvaline/Dolavaline/2-methyl-3-aminohexadecanoic acid	NMe-Leu/D-NMe-Leu/NMe-Ile/NMe-aIle/D-NMe-aIle/bMe-Ile/Hil/Et-Nva/Dov/C6:0-Me(2)-NH2(3)	C7H13NO	127.0997140000		CSID: 493595/CSID: 493595/CSID: 487199/CCC(C)C(C(=O)O)NC in: NOR00428/CCC(C)C(C(=O)O)NC in: NOR00428/CSID: 19951406/CSID: 454232/CSID: 452678/CSID: 10731564/CSID: 21378848
+DL-Glutamine/D-Glutamine/N-methylasparagine/beta-methyl-asparagine/D-N2-methyl-asparagine/N1-acetyl-2.3-Diaminopropionic acid	Gln/D-Gln/NMe-Asn/bMe-Asn/D-N2Me-Asn/NAc-Dpr	C5H8N2O2	128.0585780000		PDB: GLN/PDB: DGN/CSID: 311563/CSID: 2284493/CSID: 288387/C(C(CN)NC(C)=O)(=O)O in CSID: 8570696
+3-methoxy-hexanoic acid/3-hydroxy-heptanoic acid	C6:0-OMe(3)/C7:0-OH(3)	C7H12O2	128.0837300000		CSID: 277923/CSID: 2340494
+DL-Lysine/D-Lysine/beta lysine/N-Hydroxy-histamine	Lys/D-Lys/bLys/N-OH-Hta	C6H12N2O	128.0949630000		CSID: 843/CSID: 51793/PDB: KBE/C1(CCCN1)CCNO in CSID: 4589228
+DL-Glutamic acid/D-Glutamic Acid/beta-methyl-aspartic acid/D-beta-methyl-aspartic acid/beta-methoxy-aspartic acid/O-acetyl-Serine	Glu/D-Glu/bMe-Asp/D-bMe-Asp/bOMe-Asp/Ac-Ser	C5H7NO3	129.0425930000		CSID: 591/PDB: DGL/PDB: 2AS/PDB: ACB/CSID: 92764/CSID: 184
+L-acosamine/3-hydroxyleucine/beta-hydroxy-N-Methyl-Valine/gamma-hydroxy-N-Methyl-Valine/L-ristosamine	Aco/3OH-Leu/bOH-NMe-Val/gOH-NMe-Val/Ria	C6H11NO2	129.0789790000		CSID: 370989/CSID: 244507/CSID: 9205156/CID: 12439044/CSID: 370989
+2-hydroxy-3-methyl-butanedioic acid	iC5:0-OH(2)-CA(4)	C5H6O4	130.0266090000		CSID: 485839
+Hydroxyasparagine/D-HydroxyAsparagine	OH-Asn/D-OH-Asn	C4H6N2O3	130.0378420000		CSID: 3670287/CSID: 3670287
+alpha-guanidino Serine	gSer	C3H6N4O2	130.0490750000		C(C(=O)O)(N)(O)NC(=N)N in: NOR00426
+2.3-dihydroxy-3-methylpentanoic acid	aC6:0-OH(2.3)	C6H10O3	130.0629940000		CSID: 7
+N5-hydroxy ornithine/D-N5-HydroxyOrnithine/hydroxy-beta lysine	OH-Orn/D-OH-Orn/OH-bLys	C5H10N2O2	130.0742280000		CSID: 148381/C(CC(C(=O)O)N)CNO in: NOR00205/C(NCC(=O)O)(CCN)O in: NOR00634
+Hydroxyaspartic acid/D-Hydroxyaspartic acid	OH-Asp/D-OH-Asp	C4H5NO4	131.0218580000		CSID: 5232/CSID: 5232
+Methionine/N.S-dimethylcysteine	Met/diMe-Cys	C5H9NOS	131.0404850000		CSID: 853/CSID: 4450935
+arabinose/lyxose	Ara/Lyx	C5H8O4	132.0422590000		CSID: 224/CSID: 831
+L-Olivose	Oli	C6H12O3	132.0786440000		CSID: 164228
+PhenylGlycine/D-PhenylGlycine	Ph-Gly/D-ph-Gly	C8H7NO	133.0527640000		CSID: 3732/PDB: PG9
+phenylalaninol	Pheol	C9H11N	133.0891490000		CSID: 69116
+4-Chloro-Threonine	4Cl-Thr	C4H6ClNO2	135.0087060000		CSID: 111708
+2.3-dihydroxy-4-chloro-butanoic acid	C4:0-OH(2.3)-Cl(4)	C4H5ClO3	135.9927220000		CSID: 25900403
+2.3-dihydroxybenzoic acid	diOH-Bz	C7H4O3	136.0160440000		CSID: 18
+2-methyl-7-octynoic acid/2.trans4-7-methyl-octenoic acid	C8:0:1(7)-Me(2)/iC9:2(2.t4)	C9H12O	136.0888150000		CSID: 24770189/CSID: 10761068
+DL-Histidine	His	C6H7N3O	137.0589120000		CSID: 752
+dehydropyrrolidone	dPyr	C6H6N2O2	138.0429270000		C1(CC(C(=CC(=O)O)N1)N)=O in CSID: 10199318
+acetylproline/2.3-dimethylpyroglutamic acid	Ac-Pro/2Me-3Me-pGlu	C7H9NO2	139.0633290000		CSID: 285677/CSID: 13080150
+5.5-dimethyl-2-oxo-hexanoic acid	C6:0-Me(5.5)-oxo(2)	C8H12O2	140.0837300000		CID: 21197379
+argininal	Argal	C6H12N4	140.1061960000		CSID: 10655329
+Nonanoic acid/d-6-Methyloctanoic acid/7-Methyloctanoic acid	C9:0/aC9:0/iC9:0	C9H16O	140.1201150000		CSID: 7866/CSID: 10015/CSID: 31022
+N-methylchloropyrrole	MCP	C6H4ClNO	140.9981420000		CSID: 7404981
+N-Acetylisovaline/N-Acetylvaline/N-Formylisoleucine/N-Formylleucin/4-Amino-2.2-dimethyl-3-oxopentanoic acid/4-oxovancosamine	Ac-Ival/Ac-Val/NFo-Ile/NFo-Leu/Ibu/4oxo-Van	C7H11NO2	141.0789790000		CSID: 272193/CSID: 198159/CSID: 383482/CSID: 90475/CSID: 29322188/C1(C(C(CC(O1)O)(C)N)=O)C in CSID: 10249894
+N-dimethyl-leucine/N.beta-dimethyl-leucine/O-acetyl-leucinol/N.O-dimethyl-isoleucine	NdMe-Leu/NMe-bMe-Leu/OAc-Leuol/NMe-OMe-Ile	C8H15NO	141.1153640000		CSID: 500040/CID: 15385160/CID: 23037829/CSID: 27194495
+beta-methylglutamine/D-beta-methylglutamine	bMe-Gln/D-bMe-Gln	C6H10N2O2	142.0742280000		CID: 44602399/CSID: 24604116
+3-hydroxy-octanoic acid/2.2-dimethyl-3-hydroxyhexanoic acid/3-hydroxy-2-methyl-heptanoic acid	C8:0-OH(3)/C6:0-Me(2.2)-OH(3)/C7:0-Me(2)-OH(3)	C8H14O2	142.0993800000		CSID: 24791/CSID: 21418738/CSID: 27143447
+3-Methyl-Glutamic acid/Glutamic Acid methyl ester/D-Glutamic Acid methyl ester/D-Glutamic Acid methyl ester/2-Aminoadipic acid	3Me-Glu/MeO-Glu/D-MeO-Glu/MeO-D-Glu/Aad	C6H9NO3	143.0582430000		CSID: 207514/CSID: 66546/CSID: 66546/CSID: 66546/CSID: 456
+L-actinosamine/L-eremosamine/norstatine/Vancosamine/N-methyl-hydroxyisoleucine	Act/Ere/Nst/Van/NMe-OH-Ile	C7H13NO2	143.0946290000		CID: 20377364/CSID: 9542085/CSID: 151726/CSID: 164304/CSID: 24770217
+beta-hydroxyglutamine/D-beta-hydroxy-N2-methyl-asparagine/D-beta-hydroxy-N2-methyl-asparagine	OH-Gln/Me-OH-Asn/D-N2Me-bOH-Asn	C5H8N2O3	144.0534920000		CID: 22592766/CSID: 24604117/C(C(=O)O)(N)C(C(=O)NC)O in: NOR00669
+methoxyaspartic acid	OMe-Asp	C5H7NO4	145.0375080000		C(C(C(C(=O)O)N)=[O]C)(=O)O in: NOR00717
+3.5-hydroxy-4-amino-hexadecanoic acid	C6:0-OH(3.5)-NH2(4)	C6H11NO3	145.0738930000		C(CC(C(C(C)O)N)O)(O)=O in: NOR00444
+L-rhamnose	Rha	C6H10O4	146.0579090000		CSID: 190747
+Methionine-S-oxide	O-Met	C5H9NO2S	147.0353990000		CSID: 824
+Chloro-Isoleucine	Cl-Ile	C6H10ClNO	147.0450920000		C(C(O)=O)(N)C(C(C)Cl)C in CSID: 10269389
+DL-Phenylalanine/D-Phenylalanine/beta-phenylalanine/D-beta-phenylalanine/N-methyl-phenylglycine	Phe/D-Phe/bPhe/D-bPhe/NMe-Ph-Gly	C9H9NO	147.0684140000		CSID: 969/CSID: 64639/CSID: 62403/CSID: 598357/CSID: 198596
+2-hydroxyphenyl-2-oxo-ethanoic acid	Hpoe	C8H4O3	148.0160440000		CSID: 348
+Phenyl-lactate/D-Phenyl-lactate	Ph-Lac/D-Ph-Lac	C9H8O2	148.0524300000		CSID: 3715/CID: 643327
+HydroxyPhenylGlycine/D-HydroxyPhenylGlycine	Hpg/D-Hpg	C8H7NO2	149.0476780000		CSID: 83189/CID: 89853
+2.trans4-8-methyl-noneoic acid	iC10:2(2.t4)	C10H14O	150.1044650000		C(C=CC=CCCC(C)C)(O)=O in CSID: 16736750
+cysteic acid/D-cysteic acid	CysA/D-CysA	C3H5NO4S	150.9939280000		PDB: OCS/PDB: 00C
+D-4-fluoroPhenylGlycin	D-F-ph-Gly	C8H6FNO	151.0433430000		CSID: 88776
+3-amino-2-methyloct-7-ynoic acid	C8:0:1(7)-Me(2)-NH2(3)	C9H13NO	151.0997140000		C(CCCC#C)(C(C(=O)O)C)N in CSID: 8230475
+2-methyl-3-hydroxy-7-octynoic acid	C8:0:1(7)-Me(2)-OH(3)	C9H12O2	152.0837300000		CSID: 9964309
+2-methyl-8-noneic acid	C9:1(8)-Me(2)	C10H16O	152.1201150000		CID: 17824924
+Hydroxyhistidine	OH-His	C6H7N3O2	153.0538260000		CSID: 379547
+N-methyl homo vinylogous Valine	NMe-hv-Val	C9H15NO	153.1153640000		C(C(NC)C(C)C)=C(C(O)=O)C in CSID: 10213622
+capreomycidine/enduracididine/D-enduracididine	Cap/End/D-End	C6H10N4O	154.0854610000		CSID: 3818574/CSID: 24775830/CSID: 24775830
+decanoic acid/isodecanoic acid/7-methylnonanoic acid	C10:0/iC10:0/aC10:0	C10H18O	154.1357650000		CSID: 2863/CID: 111470/CSID: 4471754
+Alanine-thiazole	Ala-Thz	C6H7N2OS	155.0279090000		CSID: 23916434
+N-Acetylisoleucine/N-acetyl-Leucine/O-desmethyldolaproine	NAc-Ile/NAc-Leu/dDap	C8H13NO2	155.0946290000		CSID: 270615/CSID: 1918/C(C1CCCN1)(C(C(=O)O)C)O in CSID: 9938808
+2-Aminononanoic acid	Me-AOA	C9H17NO	155.1310140000		CSID: 198341
+2-carboxyquinoxaline	COOH-Qui	C9H4N2O	156.0323630000		CSID: 87301
+N-formyl-Glutamine	NFo-Gln	C6H8N2O3	156.0534920000		CSID: 2106926
+hydroxyisovalerylpropionyl	Hip	C8H12O3	156.0786440000		CID: 18942657
+3.4-dimethylglutamine	3Me-4Me-Gln	C7H12N2O2	156.0898780000		CSID: 21376706
+DL-Arginine/D-Arginine/L-(+)-Arginine	Arg/D-Arg/L-Arg	C6H12N4O	156.1011110000		PDB: ARG/PDB: DAR/CSID: 6082
+3-hydroxy-4-methyloctanoic acid/3-hydroxy-nonanoic acid/3-hydroxy-isononanoic acid/3-hydroxy-6-methyloctanoic acid	C8:0-Me(4)-OH(3)/C9:0-OH(3)/iC9:0-OH(3)/aC9:0-OH(3)	C9H16O2	156.1150300000		CSID: 17247549/CSID: 33630/CID: 22472006/CSID: 10361823
+N-trimethyl-leucine	NtMe-Leu	C9H18NO	156.1388390000		C(C(=O)O)(CC(C)C)[N](C)(C)C in: NOR00695
+Citrulline/D-Citrulline	Cit/D-Cit	C6H11N3O2	157.0851270000		CSID: 810/CID: 637599
+isostatine/statine	Ist/Sta	C8H15NO2	157.1102790000		CSID: 19578058/CSID: 2632509
+N6-formyl-HydroxyOrnithine/D-formyl-hydroxyOrnithine	Fo-OH-Orn/D-Fo-OH-Orn	C6H10N2O3	158.0691420000		PDB: FHO/PDB: FH7
+alpha-amino-hydroxyadipic acid	Ahad	C6H9NO4	159.0531580000		CID: 22326384
+N-methyl-2.3-dehydrophenylalanine	NMe-dPhe	C10H9NO	159.0684140000		C(C(O)=O)(=CC1=CC=CC=C1)NC in CSID: 4444584
+O-methyl-L-rhamnose	2OMe-Rha	C7H12O4	160.0735590000		CSID: 4352115
+N-Methyl-Phenylalanine/D-N-Methyl-Phenylalanine/3-methylphenylalanine/Homophenylalanine	NMe-Phe/D-NMe-Phe/3Me-Phe/Hph	C10H11NO	161.0840640000		PDB: MEA/PDB: ZAE/PDB: APD/CSID: 92605
+Hexose/L-glucose/D-Glucose	Hexose/Glc/D-Glc	C6H10O5	162.0528230000		CSID: 23139/CSID: 201/PDB: GLC
+N-hydroxy-dehydro-HydroxyPhenylGlycine/D-N-hydroxy-dehydro-HydroxyPhenylGlycine	OH-dHpg/D-OH-dHpg	C8H5NO3	163.0269430000		CID: 20339127/C(C(=O)O)(C1=CC=C(C=C1)O)=NO in: NOR00822
+Methionine sulfone	O2-Met	C5H9NO3S	163.0303140000		CSID: 63154
+phosphinothricin	PT	C5H10NO3P	163.0398300000		CSID: 4630
+Tyrosine/D-Tyrosine/beta-tyrosine/Phenylserine/N-methyl-HydroxyPhenylGlycine	Tyr/D-Tyr/bTyr/Ph-Ser/NMe-Hpg	C9H9NO2	163.0633290000		CSID: 1121/CSID: 64252/CSID: 389285/CSID: 84951/CID: 15118056
+4-hydroxy-D-phenyl-lactate	4OH-D-Ph-Lac	C9H8O3	164.0473440000		CID: 9378
+propenoyl-alanyloxazole acid	PALOA	C8H8N2O2	164.0585780000		C(C=CC1=COC(=N1)C(N)C)(=O)O in CSID: 10477875
+3.4-dichloro-proline	Cl2-Pro	C5H5Cl2NO	164.9748200000		CID: 21295133
+3.5-dihydroxyphenylglycine/D-3.5-dihydroxyphenylglycine	Dhpg/D-Dhpg	C8H7NO3	165.0425930000		PDB: D3P/PDB: D3P
+cyclo alpha-ketoarginine	ck-Arg	C7H10N4O	166.0854610000		C12(C(CCCN1C(=NC2=O)-N)N)O in CSID: 9977717
+2.2-dimethyl-3-hydroxy-7-octynoic acid	C8:0:1(7)-Me(2.2)-OH(3)	C10H14O2	166.0993800000		CSID: 29330001
+2-carboxy-6-hydroxyoctahydroindole	Choi	C9H13NO2	167.0946290000		C1C(NC2C1CCC(C2)O)C(=O)O in CSID: 10480056
+3-Desoxy-Methyl-4-butenyl-4-methyl threonine	3d-NMe-Bmt	C10H17NO	167.1310140000		CC=CCC(C)CC(NC)C(=O)O in CSID: 4953086
+1-methoxy-beta-alanine-thiazole	OMe-bAla-Thz	C7H8N2OS	168.0357340000		C(N)(CC(=O)OC)C1=NC=CS1 in CSID: 26365309
+2.2-dimethyl-3-hydroxy-7-octenoic acid	C8:1(7)-Me(2.2)-OH(3)	C10H16O2	168.1150300000		C(C(C(CCCC=C)O)(C)C)(O)=O in CSID: 8732670
+9-methyldecanoic acid/8-methyldecanoic acid	iC11:0/aC11:0	C11H20O	168.1514150000		CSID: 4471714/CID: 21813
+4-butenyl-4-methyl threonine/Dolaproine	Bmt/Dap	C9H15NO2	169.1102790000		CC=CCC(C)C(C(C(=O)O)N)O in CSID: 4444325/C1C(CCN1)C(C(C(O)=O)C)OC in CSID: 7986684
+5-hydroxy-capreomycidine	5OH-Cap	C6H10N4O2	170.0803760000		C1C(NC(NC1C(C(=O)O)N)=N)O in CSID: 2301596
+hydroxysecbutyl acetyl propionyl	Hysp	C9H14O3	170.0942940000		C(C(C(C(O)C(CC)C)=O)C)(=O)O in CSID: 10477730
+homoarginine	Har	C7H14N4O	170.1167610000		CSID: 8732
+3-hydroxy-decanoic acid/3-hydroxy-2-methyl-nonanoic acid/2.2-dimethyl-3-hydroxy-octanoic acid/2.4-dimethyl-3-hydroxyisooctanoic acid	C10:0-OH(3)/C9:0-Me(2)-OH(3)/C8:0-Me(2.2)-OH(3)/iC8:0-Me(2.4)-OH(3)	C10H18O2	170.1306800000		CSID: 24790/CSID: 9587708/CSID: 8949283/CSID: 25944197
+N-methoxyacetyl-valine	NOMe-Ac-Val	C8H13NO3	171.0895430000		CSID: 11856685
+N-desmethyldolaisoleuine/alpha-hydroxy-6-methyl-3-aminooctanoic acid	dDil/aC9:0-OH(2)-NH2(3)	C9H17NO2	171.1259290000		C(C(N)C(C)CC)(CC(O)=O)OC in CSID: 9938808/C(C(C(CCC(CC)C)N)O)(=O)O in CSID: 10475103
+N-acetyl-HydroxyOrnithine/D-N-acetyl-HydroxyOrnithine	Ac-OH-Orn/D-Ac-OH-Orn	C7H12N2O3	172.0847920000		PDB: AHO/CSID: 3670289
+tryptophanol	Trpol	C11H12N2	172.1000480000		CSID: 10234
+N-methyldichloropyrrole-2-carboxylic acid	MdCP	C6H3Cl2NO	174.9591700000		CSID: 21926880
+beta.beta-dimethyl-Methionine-S-oxide	bbMe2-O-Met	C7H13NO2S	175.0666990000		CSID: 29322228
+alpha-amino-phenyl-valeric acid	Apv	C11H13NO	175.0997140000		CSID: 262061
+Homotyrosine/N-methyltyrosine/beta-hydroxy-N-Methyl-Phenylalanine	Hty/NMe-Tyr/bOH-NMe-Phe	C10H11NO2	177.0789790000		CSID: 3365526/CSID: 453342/CSID: 14028021
+propenoyl-2-aminobutanoyloxazole acid	PAOA	C9H10N2O2	178.0742280000		C(C=CC1=COC(=N1)C(N)CC)(=O)O in CSID: 27026296
+2.4-dimethyl-dec-9-ynoic acid/10-methyl-2.trans4-undecanoic acid	C10:0:1(9)-Me(2.4)/iC12:2(2.t4)	C12H18O	178.1357650000		C(C(CC(CCCCC#C)C)C)(=O)O in CSID: 23076292/C(C=CC=CCCCCC(C)C)(O)=O in CSID: 24677772
+beta-hydroxy-tyrosine/3.4-dihydroxyphenylalanine	bOH-Tyr/diOH-Phe	C9H9NO3	179.0582430000		CSID: 13930867/CSID: 813
+proline-thiazole	Pro-Thz	C8H8N2OS	180.0357340000		C1=CSC(=N1)C2CCC(N2)C(=O)O in CSID: 8971346
+2-methyl-5-dodecenoic acid	C12:1(5)	C12H20O	180.1514150000		CSID: 4471802
+Anticapsin	Aca	C9H11NO3	181.0738930000		CSID: 2796855
+D-homoarginine	D-Har	C7H10N4O2	182.0803760000		CSID: 53295
+vinylogous arginine	v-Arg	C8H14N4O	182.1167610000		C(C(N)CCCNC(=N)N)=CC(=O)O in CSID: 8946030
+dodecanoic acid/isododecanoic acid	C12:0/iC12:0	C12H22O	182.1670650000		CSID: 3756/CID: 75942
+3-chloro-4-hydroxyphenylglycine	Cl-Hpg	C8H6ClNO2	183.0087060000		CSID: 3817439
+N-methyl-butenylthreonine/2-amino-8-oxo-decanoic acid	NMe-Bmt/C10:0-NH2(2)-oxo(8)	C10H17NO2	183.1259290000		CSID: 9944222/CSID: 16281719
+2.3-Dehydro-Tryptophan	dh-Trp	C11H8N2O	184.0636630000		CSID: 7991355
+ureido-4-oxovancosamine	U4oxo-Van	C8H12N2O3	184.0847920000		C1(C2(C(CC(O1)O)(C)NC(N2)=O)O)C in: NOR00711
+alpha-ketoarginine	k-Arg	C7H12N4O2	184.0960260000		C(C(C(CCCNC(=N)N)N)=O)(=O)O in CSID: 10477079
+3-hydroxy-undecanoic acid/3-hydroxy-isoundecanoic acid/3-hydroxy-2-methyl-decanoic acid/3-hydroxy-4-methyl-decanoic acid	C11:0-OH(3)/iC11:0-OH(3)/C10:0-Me(2)-OH(3)/C10:0-Me(4)-OH(3)	C11H20O2	184.1463300000		CSID: 2340495/CC(C)CCCCCC(CC(=O)O)O in: NOR00398/CSID: 13775620/CSID: 28533406
+Dolapyrrolidone	Dpy	C12H11NO	185.0840640000		CSID: 8735462
+Dolaisoleucine/8-hydroxy-2-amino-decanoic acid/9-hydroxy-2-amino-decanoic acid	Dil/C10:0-OH(8)-NH2(2)/C10:0-OH(9)-NH2(2)	C10H19NO2	185.1415790000		C(CC(O)=O)(OC)C(C(C)CC)NC in CSID: 7986684/CSID: 26949211/C(C(N)CCCCCCC(C)O)(=O)O in CSID: 10279723
+DL-Tryptophan/D-Tryptophan	Trp/D-Trp	C11H10N2O	186.0793130000		CSID: 1116/CSID: 8707
+hydrated alpha-ketoarginine	hk-Arg	C7H14N4O2	186.1116760000		C(C(C(CCCN=C(N)N)N)O)(=O)O in CSID: 8946570
+dehydro vinylogous tyrosine	dv-Tyr	C11H9NO2	187.0633290000		C(C(N)=CC1=CC=C(C=C1)O)=CC(=O)O in CSID: 8185737
+3.4-dihydroxyArginine	diOH-Arg	C6H12N4O3	188.0909400000		C(C(C(C(O)=O)N)O)(CN=C(N)N)O in CSID: 8801410
+vinylogous tyrosine/N-acetylphenylalanine	v-Tyr/Ac-Phe	C11H11NO2	189.0789790000		C(C(N)CC1=CC=C(C=C1)O)=CC(=O)O in CSID: 10477079/CSID: 1923
+kynurenine/D-kynurenine	Kyn/D-Kyn	C10H10N2O2	190.0742280000		CSID: 823/CID: 1152206
+coronafacic acid	CFA	C12H14O2	190.0993800000		CSID: 13300082
+N-methyl-4-methylamino-phenylalanine/N.O-dimethyl-tyrosinecarboxamid	NMe-MeA-Phe/NMe-OMe-TyrC	C11H14N2O	190.1106130000		CID: 21137790/CID: 19003692
+alpha-amino-hydroxyphenyl-valeric acid/N-methyl-homotyrosine/3-methyl-homotyrosine/ethylene inserted tyrosine/N.O-dimethyl-tyrosine/D-N.O-dimethyl-tyrosine	Ahv/NMe-Hty/3Me-Hty/e-Tyr/NMe-OMe-Tyr/D-NMe-OMe-Tyr	C11H13NO2	191.0946290000		C(C(=O)O)(CCCC1=CC=C(C=C1)O)N in CSID: 142959/C1=CC(=CC=C1CCC(C(=O)O)NC)O in CSID: 10477716/C1=CC(=CC=C1CC(C(C(=O)O)N)C)O in: NOR00265/C(C(N)CC1=CC=C(C=C1)O)CC(=O)O in CSID: 9977717/CID: 18925327/CID: 18925327
+10-methyl-2.trans4-dodecenoic acid	aC13:2(2.t4)	C13H20O	192.1514150000		C(C=CC=CCCCCC(CC)C)(O)=O in CSID: 24665012
+di-chloro-N-methyl-dehydroLeucine	Cl2-NMe-dhLeu	C7H9Cl2NO	193.0061200000		C(C(O)=O)(NC)=CC(C)C(Cl)Cl in CSID: 8701761
+beta-methoxy-tyrosine	bOMe-Tyr	C10H11NO3	193.0738930000		CSID: 16174140
+O-sulfate-2-hydroxy-3-methylpentanoic acid	OSu-Hmp	C6H10O5S	194.0248940000		C(C(C(CC)C)O[S](=O)(=O)O)(=O)O in CSID: 10477875
+methyloxazoline-isoleucine	MeOx-Ile	C11H18N2O	194.1419130000		C(N)(C(C)CC)C1=NC(C(C1)C)C(=O)O in CSID: 10477991
+11-methyl-3-dodecenoic acid/10-methyl-3-dodecenoic acid	iC13:1(3)/aC13:1(3)	C13H22O	194.1670650000		C(CC=CCCCCCCC(C)C)(O)=O in: NOR00296/C(CC=CCCCCCC(CC)C)(O)=O in: NOR00767
+di-chloro-N-methyl-Leucine	Cl2-NMe-Leu	C7H11Cl2NO	195.0217700000		C(C(O)=O)(NC)CC(C)C(Cl)Cl in CSID: 8773801
+3-hydroxy-5-dodecenoic acid/9-oxo-2.4-dimethyldecanoic acid/8-hydroxy-2.4.6-trimethyl-4-nonenoic acid	C12:1(5)-OH(3)/C10:0-Me(2.4)-oxo(9)/C9:1(4)-Me(2.4.6)-OH(8)	C12H20O2	196.1463300000		CSID: 10761118/C(C(CC(CCCCC(C)=O)C)C)(=O)O in CSID: 8946480/C(C(CC(=CC(CC(C)O)C)C)C)(O)=O in CSID: 8007368
+11-methyldodecanoic acid/10-methyldodecanoic acid	iC13:0/aC13:0	C13H24O	196.1827150000		CID: 33002/CSID: 2282934
+chloro-tyrosine	Cl-Tyr	C9H8ClNO2	197.0243570000		CSID: 106510
+2-amino-9.10-epoxi-8-oxodecanoic acid	C10:0-NH2(2)-Ep(9)-oxo(8)	C10H15NO3	197.1051930000		CSID: 11345228
+4-butenyl-4-methyl-N.4-methyl threonine	Me2-Bmt	C11H19NO2	197.1415790000		CSID: 4450325
+3-hydroxy-dodecanoic acid/3-hydroxy-isododecanoic acid/3-hydroxy-2-methyl-undecanoic acid	C12:0-OH(3)/iC12:0-OH(3)/C11:0-Me(2)-OH(3)	C12H22O2	198.1619800000		CSID: 85026/CID: 15089799/CSID: 13775586
+9-hydroxy-2-amino-8-oxo-decanoic acid	C10:0-OH(9)-NH2(2)-oxo(8)	C10H17NO3	199.1208430000		CSID: 25942012
+N-acetyl-N6-formyl-N6-hydroxyOrnithine	NAc-Fo-OH-Orn	C8H12N2O4	200.0797070000		C(C(=O)O)(NC(C)=O)CCCN(O)C=O in CSID: 3294
+N1-methyl-tryptophan	1Me-Trp	C12H12N2O	200.0949630000		CSID: 88584
+5-hydroxytryptophan/phototryptophan	OH-Trp/pTrp	C11H10N2O2	202.0742280000		CSID: 141/CID: 10331043
+N-methyl-4-dimethylamino-phenylalanine	NMe-Me2A-Phe	C12H16N2O	204.1262630000		CSID: 27594543
+vinylogous hydroxy tyrosine	v-OH-Tyr	C11H11NO3	205.0738930000		C(C(N)CC1=CC(=C(C=C1)O)O)=CC(=O)O in CSID: 9204437
+alpha-amino-methoxyphenyl-valeric acid	Amv	C12H15NO2	205.1102790000		CSID: 9681632
+N-Methyl-Lanthionine	NMe-Lan	C6H10N2O4S	206.0361280000		C(SCC(C(=O)O)N)C(C(O)=O)NO in: NOR00149
+3-nitrotyrosine	3NO2-Tyr	C9H8N2O4	208.0484070000		CSID: 205676
+7-tetradecenoic acid/12-methyl-3-tridecenoic acid	C14:1(7)/iC14:1(3)	C14H24O	208.1827150000		CSID: 10722652/PDB: LNG
+D-PhosphateAsparagine	D-PO-Asn	C4H7N2O6P	210.0041720000		C(C(C(C(O)=O)N)O[P](O)(=O)O)(=O)N in: NOR00025
+propenoyl-O-methylserinylthiazole acid	PMST	C9H10N2O2S	210.0462980000		C(C=CC1=CSC(=N1)C(N)COC)(=O)O in CSID: 8503913
+5-oxo-8-hydroxy-2.4.6-trimethyl-4-nonaneic acid	C9:1(Me4)-Me(2.4.6)-OH(8)-Oxo(5)	C12H18O3	210.1255940000		C(C(CC(C(C(CC(C)O)C)=O)=C)C)(O)=O in CSID: 8434247
+tetradecanoic acid/12-methyl-tridecanoic acid	C14:0/iC14:0	C14H26O	210.1983650000		PDB: MYR/CID: 520298
+Chloro-N-methyl-tyrosine/D-3-chloro-N-methyl-Tyrosine	Cl-NMe-Tyr/D-Cl-NMe-Tyr	C10H10ClNO2	211.0400070000		PDB: CNT/C(C(=O)O)(NC)CC1=CC(=C(C=C1)O)Cl in: NOR00614
+3-amino-tridecanoic acid	C13:0-NH2(3)	C13H25NO	211.1936140000		CSID: 26283438
+3-hydroxy-tridecanoic acid/3-hydroxy-isotridecanoic acid/3-hydroxy-10-methyl-dodecanoic acid	C13:0-OH(3)/iC13:0-OH(3)/aC13:0-OH(3)	C13H24O2	212.1776300000		CSID: 4472174/CID: 15089800/C(CC(CCCCCCC(CC)C)O)(O)=O in: NOR00857
+beta-hydroxy-chloro-tyrosine	bOH-Cl-Tyr	C9H8ClNO3	213.0192710000		CSID: 25938524
+3-amino-6-hydroxy-2-piperidone	Ahp	C9H14N2O4	214.0953570000		CSID: 25058696
+N-methyl-5-hydroxytryptophan/methoxytryptophan	NMe-OH-Trp/OMe-Trp	C12H12N2O2	216.0898780000		C(C(=O)O)(NC)CC1=C[N]C2=C1C=C(C=C2)O in CSID: 10476796/O(C(=O)[C@@H](N([H])[H])CC1=C[N](C2=CC=CC=C12)OC)[H] in CSID: 5293532
+2.6-diamino-7-hydroxyazelaic acid	Daz	C9H16N2O4	216.1110070000		CSID: 391749
+4-amino-7-guanidino-2.3-dihydroxyheptanoic acid	Agdha	C8H16N4O3	216.1222400000		CSID: 21377788
+3.5-dichloro-4-hydroxyphenylglycine	Cl2-Hpg	C8H5Cl2NO2	216.9697340000		CSID: 9804791
+DHP-methyloxazolinyl group	DMOG	C11H9NO4	219.0531580000		CSID: 12721
+N-methoxyacetyl-D-phenylalanine	NOMe-Ac-D-Phe	C12H13NO3	219.0895430000		CSID: 11859621
+D-6'-chloro-tryptophan	D-Cl-Trp	C11H9ClN2O	220.0403410000		C(C(=O)O)(N)CC1=NC2=C(C1)C=CC(=C2)Cl in CSID: 8094776
+dihydroxyphenylthiazol group	DHPT	C10H7NO3S	221.0146640000		CSID: 23110909
+12-methyl-3-tetradecenoic acid	aC15:1(3)	C15H26O	222.1983650000		C(CC=CCCCCCCCC(CC)C)(O)=O in: NOR00768
+2.3-dihydroxy-2.6.8-trimethyldeca-(4Z.6E)-dienoic acid/2.3-dihydroxy-trans4.trans6-tridecenoic acid	aC11:2(4.6)-Me(2.6)-OH(2.3)/C13:2(t4.t6)-OH(2.3)	C13H20O3	224.1412450000		C(C(C(C=CC(=CC(CC)C)C)O)(O)C)(O)=O in CSID: 4977118/C(C(C(C=CC=CCCCCCC)O)O)(O)=O in CSID: 4976886
+12-methyltetradecanoic acid	aC15:0	C15H28O	224.2140160000		CSID: 20368
+bromophenylalanine	Br-Phe	C9H8BrNO	224.9789160000		CSID: 77275
+3-amino-tetradecanoic acid/3-amino-isotetradecanoic acid	C14:0-NH2(3)/iC14:0-NH2(3)	C14H27NO	225.2092640000		CSID: 15571256/CID: 22471993
+3-hydroxy-tetradecanoic acid/3-hydroxy-12-methyl-tridecanoic acid	C14:0-OH(3)/iC14:0-OH(3)	C14H26O2	226.1932800000		CSID: 15252/CID: 22471995
+tri-chloro-N-methyl-dehydroLeucine	Cl3-NMe-dhLeu	C7H8Cl3NO	226.9671480000		C(C(O)=O)(NC)=CC(C)C(Cl)(Cl)Cl in CSID: 10477276
+N-acetyltryptophan	Ac-Trp	C13H12N2O2	228.0898780000		CSID: 1925
+beta.beta.N-trimethyltryptophan	bbMe-NMe-Trp	C14H16N2O	228.1262630000		C1=CC=CC2=C1C(=C[N]2)C(C(C(O)=O)NC)(C)C in CSID: 8158974
+3-hydroxy-2.2.4-trimethyl-7-hydroxydecanoic acid	C10:0-Me(2.2.4)-OH(3.7)	C13H24O3	228.1725450000		C(C(C(C(=O)O)(C)C)O)(CCC(CCC)O)C in CSID: 8184030
+tri-chloro-N-methyl-Leucine	Cl3-NMe-Leu	C7H10Cl3NO	228.9827980000		C(C(O)=O)(NC)CC(C)C(Cl)(Cl)Cl in CSID: 10477275
+thiazolylphenylalanine	Phe-Thz	C12H10N2OS	230.0513840000		C(N)(CC1=CC=CC=C1)C2=NC(=CS2)C(O)=O in CSID: 8593238
+D-2-carboxy-tryptophan	D-COOH-Trp	C12H10N2O3	230.0691420000		C(C(O)=O)(N)CC1=C([N]C2=C1C=CC=C2)C(=O)O in CSID: 7987591
+N-methyl-6-chloro-tryptophan	NMe-Cl-Trp	C12H11ClN2O	234.0559910000		C(C(=O)O)(NC)CC1=C[N]C2=C1C=CC(=C2)Cl in CSID: 8805002
+7-hexadecenoic acid/9-hexadecenoic acid	C16:1(7)/C16:1(9)	C16H28O	236.2140160000		CSID: 4895966/CSID: 4445872
+2.3-dihydroxy-trans4.trans6-tetradecenoic acid/2.6.8-trimethyl-5.7-dihydroxy-trans2.trans8-undecenoic acid	C14:2(t4.t6)-OH(2.3)/C11:2(t2.t8)-Me(2.6.8)-OH(5.7)	C14H22O3	238.1568950000		C(C(C(C=CC=CCCCCCCC)O)O)(O)=O in CSID: 8924310/C(C(=CCC(C(C(C(=CCC)C)O)C)O)C)(O)=O in CSID: 10481263
+hexadecanoic acid	C16:0	C16H30O	238.2296660000		CSID: 960
+beta-methyl-bromophenylalanine	bMe-Br-Phe	C10H10BrNO	238.9945660000		C(C(=O)O)(C(C1=CC=C(C=C1)Br)C)N in CSID: 10475327
+3-amino-pentadecanoic acid/3-amino-isopentadecanoic acid/3-amino-12-methyl-tetradecanoic acid	C15:0-NH2(3)/iC15:0-NH2(3)/aC15:0-NH2(3)	C15H29NO	239.2249150000		CSID: 26283439/C(CC(CCCCCCCCCC(C)C)N)(O)=O in: NOR00784/C(CC(CCCCCCCCC(CC)C)N)(O)=O in: NOR00785
+3-hydroxy-13-methyltetradecanoic acid/3-hydroxy-pentadecanoic acid/3-hydroxy-isopentadecanoic acid/3-hydroxy-12-methyl-tetradecanoic acid	C14:0-Me(13)-OH(3)/C15:0-OH(3)/iC15:0-OH(3)/aC15:0-OH(3)	C15H28O2	240.2089300000		CSID: 9218624/CSID: 158374/CSID: 9218624/C(CC(CCCCCCCCC(CC)C)O)(O)=O in: NOR00211
+bromotyrosine/beta-hydroxy-bromophenylalanine	Br-Tyr/bOH-Br-Phe	C9H8BrNO2	240.9738310000		CSID: 131083/CSID: 19757850
+beta.beta.N1.N-tetramethyltryptophan	bbNMe-NMe-Trp	C15H18N2O	242.1419130000		C1=CC=CC2=C1C(=C[N]2C)C(C(C(O)=O)NC)(C)C in CSID: 8570259
+3.4-dihydroxy-tetradecanoic acid/ 3-hydroxy-2.2.4-trimethyl-7-methoxydecanoic acid	C14:0-OH(3.4)/C10:0-Me(2.2.4)-OH(3)-OMe(7)	C14H26O3	242.1881950000		CID: 22667431/CSID: 28587148
+3-amino-4-hydroxy-6-methyl-8-phenyl-5.7-octadienoic acid	C8:2(5.7)-Me(6)-OH(4)-NH2(3)-Ph(8)	C15H17NO2	243.1259290000		C(CC(C(C=C(C=CC1=CC=CC=C1)C)O)N)(=O)O in CSID: 10475327
+tri-chloro-2-hydroxy-N-methyl-Leucine/tri-chloro-5-hydroxy-N-methyl-Leucine	Cl3-2OH-NMe-Leu/Cl3-5OH-NMe-Leu	C7H10Cl3NO2	244.9777130000		C(C(O)=O)(NC)(CC(C)C(Cl)(Cl)Cl)O in CSID: 10477276/C(C(O)=O)(NC)CC(CO)C(Cl)(Cl)Cl in: NOR00511
+N-methyl-6-chloro-5-hydroxytryptophan	NMe-Cl-OH-Trp	C12H11ClN2O2	250.0509060000		C(C(=O)O)(NC)CC1=C[N]C2=C1C=C(C(=C2)Cl)O in CSID: 10473575
+2.3-dihydroxy-trans4.trans6-pentadecenoic acid	C15:2(t4.t6)-OH(2.3)	C15H24O3	252.1725450000		C(C(C(C=CC=CCCCCCCCC)O)O)(O)=O in CSID: 4976888
+3-hydroxy-9-hexadecenoic acid	C16:1(9)-OH(3)	C16H28O2	252.2089300000		C(CC(CCCCCC=CCCCCCC)O)(O)=O in: NOR00720
+3-amino-hexadecanoic acid/3-amino-isohexadecanoic acid	C16:0-NH2(3)/iC16:0-NH2(3)	C16H31NO	253.2405650000		CSID: 24597602/C(CC(CCCCCCCCCCC(C)C)N)(O)=O in: NOR00793
+3-hydroxy-hexadecanoic acid/3-hydroxy-isohexadecanoic acid	C16:0-OH(3)/iC16:0-OH(3)	C16H30O2	254.2245800000		CSID: 266538/C(CC(CCCCCCCCCCC(C)C)O)(O)=O in: NOR00897
+D-3-bromo-N-methyl-Tyrosine	D-Br-NMe-Tyr	C10H10BrNO2	254.9894810000		CSID: 2128826
+pyoverdin Pa A chromophore	ChrPaA	C13H11N3O3	257.0800410000		C1=C(C(=CC2=C1N3C(C(=C2)N)=NC(CC3)C(O)=O)O)O in CSID: 0
+N1-carboxy-bichomotryptophan	N1-COOH-bhTrp	C14H14N2O3	258.1004420000		C(CC1=C[N](C2=C1C=CC=C2)C(=O)O)CC(C(=O)O)N in CSID: 9968260
+isopyoverdin chromophore/pyoverdin chromophore	ChrI/ChrP	C13H13N3O3	259.0956910000		C1=C(C(=CC2=C1N3C(C(=C2)N)NC(CC3)C(O)=O)O)O in: NOR00163/C1=C(C(=CC2=C1N3C(C(=C2)N)NC(CC3)C(O)=O)O)O in CID: 5289234
+5.6-dihydropyoverdin chromophore	ChrD	C13H15N3O3	261.1113410000		C1=C(C(=CC2=C1N3C(C(N)C2)NCCC3C(O)=O)O)O in: NOR00903
+D-6-chloro-N2-formamidotryptophan	D-Cl-CONH2-Trp	C12H10ClN3O2	263.0461550000		C(C(O)=O)(N)CC1=C[N](C2=C1C=CC(=C2)Cl)C(=O)N in CSID: 8138519
+3-amino-8-phenyl-2.4.5-trihydroxyoct-7-enoic acid	C8:1(7)-OH(2.4.5)-NH2(3)-Ph(8)	C14H17NO4	263.1157580000		CSID: 29330841
+5-bromo-tryptophan	Br-Trp	C11H9BrN2O	263.9898150000		CSID: 87339
+9-octadecenoic acid	C18:1(9)	C18H32O	264.2453160000		CSID: 553123
+8.10-Dimethyl-9-hydroxy-7-methoxytridecadienoic acid	DHMDA	C16H26O3	266.1881950000		C(C(C(CCC)C)O)(C(C=CC=CCC(=O)O)OC)C in CSID: 10479168
+3-amino-14-methyl-hexadecanoic acid/3-amino-15-methyl-hexadecanoic acid	aC17:0-NH2(3)/iC17:0-NH2(3)	C17H33NO	267.2562150000		C(CC(CCCCCCCCCCC(CC)C)N)(O)=O in CSID: 2340866/C(CC(CCCCCCCCCCCC(C)C)N)(O)=O in: NOR00801
+3-hydroxy-14-methyl-hexadecanoic acid/3-hydroxy-15-methyl-hexadecanoic acid	aC17:0-OH(3)/iC17:0-OH(3)	C17H32O2	268.2402300000		C(CC(CCCCCCCCCCC(CC)C)O)(O)=O in: NOR00900/CSID: 141849
+3.4-dihydroxy-hexadecanoic acid	C16:0-OH(3.4)	C16H30O3	270.2194950000		CID: 22348653
+4-propenoyl-2-tyrosylthiazole acid	PTTA	C14H12N2O2S	272.0619480000		C(O)(=O)C=CC1=CSC(=N1)C(N)CC2=CC=C(C=C2)O in CSID: 16738243
+N-methyl-2-Bromo-tryptophan	NMe-Br-Trp	C12H11BrN2O	278.0054650000		C(C(=O)O)(NC)CC1=C([N]C2=C1C=CC=C2)Br in CSID: 8007368
+2-bromo-5-hydroxytryptophan	Br-OH-Trp	C11H9BrN2O2	279.9847300000		CSID: 643874
+3-hydroxy-9-octadecenoic acid	C18:1(9)-OH(3)	C18H32O2	280.2402300000		C(CC(CCCCCC=CCCCCCCCC)O)(O)=O in: NOR00724
+azotobactins chromophore	ChrA	C14H11N3O4	285.0749560000		C1=C(C(=CC2=C1N4C3C(=C2)NC(N3CCC4C(O)=O)=O)O)O in: NOR00208
+O-demethyl-Adda	DMAdda	C19H25NO2	299.1885290000		C(C(C(C=CC(=CC(C(CC1=CC=CC=C1)O)C)C)N)C)(O)=O in: NOR00129
+D-3-iodo-N-methyl-Tyrosine	D-I-NMe-Tyr	C10H10INO2	302.9756110000		C(C(=O)O)(NC)CC1=CC(=C(C=C1)O)I in CSID: 9017332
+actinomycin chromophore	ChrAct	C16H10N2O5	310.0589710000		CSID: 86817
+3-amino-9-methoxy-2.6.8-trimethyl-10-phenyldeca-4.6-dienoic acid	Adda	C20H27NO2	313.2041790000		CSID: 10471100
+3-amino-4-hydroxy-6-methyl-8-(p-bromophenyl)-5.7-octadienoic acid	C8:2(5.7)-Me(6)-OH(4)-NH2(3)-brPh(8)	C15H16BrNO2	321.0364310000		C(CC(C(C=C(C=CC1=CC=C(C=C1)Br)C)O)N)(=O)O in CSID: 10476834
+3-amino-6-methyl-12-phenyl-2.4.5-trihydroxydodeca-7.9.11-trienoic acid	C12:3(7.9.11)-Me(6)-OH(2.4.5)-NH2(3)-Ph(12)	C19H23NO4	329.1627080000		C(C(C(C(C(C(C=CC=CC=CC1=CC=CC=C1)C)O)O)N)O)(O)=O in CSID: 8923613
+3-amino-10-(p-ethoxyphenyl)-2.4.5-trihydroxydeca-7.9-dienoic acid	C10:2(7.9)-OH(2.4.5)-NH2(3)-ePh(10)	C18H23NO5	333.1576230000		CSID: 29330839
+O-Acetyl-O-demethylAdda	ADMAdda	C21H27NO3	341.1990940000		C(C(C(C=CC(=CC(C(CC1=CC=CC=C1)OC(C)=O)C)C)N)C)(O)=O in: NOR00144
+3-amino-6.10-dimethyl-12-phenyl-2.4.5-trihydroxydodeca-7.9.11-trienoic acid	C12:3(7.9.11)-Me(6.10)-OH(2.4.5)-NH2(3)-Ph(12)	C20H25NO4	343.1783580000		C(C(C(C(C(C(C=CC=C(C=CC1=CC=CC=C1)C)C)O)O)N)O)(O)=O in CSID: 10187168
+3-amino-6-methyl-12-(p-methoxyphenyl)-2.4.5-trihydroxydodec-11-enoic acid	C12:1(11)-Me(6)-OH(2.4.5)-NH2(3)-mPhe(11)	C20H29NO5	363.2045730000		CSID: 29330842
+norspermidine	NSpd	C6H15N3	129.1265970000		CID: 5942
+spermidine	Spd	C7H17N3	143.1422480000		PDB: SPD
+guanylspermidine	GSpd	C8H19N5	185.1640460000		CID: 3082086
+formyl group	CO	CO	27.9949150000		PDB: FOR
diff --git a/CycloBranch/BrickDatabases/db33_v1.txt b/CycloBranch/BrickDatabases/db33_v1.txt
index 9cbf0ac..790373a 100644
--- a/CycloBranch/BrickDatabases/db33_v1.txt
+++ b/CycloBranch/BrickDatabases/db33_v1.txt
@@ -1,33 +1,33 @@
-3-hydroxy-4-methyloctanoic acid	C8:0-Me(4)-OH(3)	C9H16O2	156.1150300000	CSID: 17247549
-DL-Phenylalanine	Phe	C9H9NO	147.0684140000	CSID: 969
-DL-Alanine/beta-Alanine/Sarcosine	Ala/bAla/Sar	C3H5NO	71.0371110000	CSID: 582/CSID: 234/CSID: 1057
-Leucine/Isoleucine/N-Methyl-L-valine	Leu/Ile/NMe-Val	C6H11NO	113.0840700000	CSID: 834/CSID: 769/CSID: 392093
-D-Leucic acid (2-hydroxy-4-methylpentanoic acid)	C5:0-Me(4)-OH(2)	C6H10O2	114.0680790000	CSID: 83753
-3-Methylproline/Pipecolic acid	Me-Pro/Pip	C6H9NO	111.0684140000	CSID: 10610754/CSID: 826
-N-Methyl-L-alanine/ABU/2-Methylalanine	NMe-Ala/Abu/Aib	C4H7NO	85.0527670000	CSID: 4450824/CSID: 6405/CSID: 5891
-DL-Ornithine	Orn	C5H10N2O	114.0793090000	CSID: 380
-DL-Proline	Pro	C5H7NO	97.0527670000	CSID: 594
-N-Acetylisoleucine	N-Ac-Ile	C8H13NO2	155.0946290000	CSID: 270615
-MeBmt	MeBmt	C10H17NO2	183.1259250000	CSID: 9944222
-N-methylleucine	Me-Leu	C7H13NO	127.0997100000	CSID: 493595
-DL-Valine/Isovaline	Val/Ival	C5H9NO	99.0684140000	CSID: 1148/CSID: 85483
-DL-Arginine/L-(+)-Arginine	Arg/L-Arg	C6H12N4O	156.1011140000	CSID: 227/CSID: 6082
-DL-Asparagine	Asn	C4H6N2O2	114.0429320000	CSID: 231
-DL-Aspartic acid	Asp	C4H5NO3	115.0269410000	CSID: 411
-DL-Cysteine	Cys	C3H5NOS	103.0091800000	CSID: 574
-DL-Glutamine	Gln	C5H8N2O2	128.0584350000	CSID: 718
-DL-Glutamic acid	Glu	C5H7NO3	129.0424290000	CSID: 591
-Glycine	Gly	C2H3NO	57.0214630000	CSID: 730
-DL-Histidine	His	C6H7N3O	137.0589080000	CSID: 752
-DL-Lysine	Lys	C6H12N2O	128.0949650000	CSID: 843
-Methionine	Met	C5H9NOS	131.0404910000	CSID: 853
-DL-Serine	Ser	C3H5NO2	87.0320300000	CSID: 597
-Threonine	Thr	C4H7NO2	101.0476780000	CSID: 200
-DL-Tryptophan	Trp	C11H10N2O	186.0793090000	CSID: 1116
-Tyrosine	Tyr	C9H9NO2	163.0633330000	CSID: 1121
-Lactic acid	Lac	C3H4O2	72.0211280000	CSID: 592
-2-hydroxyisovaleric acid	Hiv	C5H8O2	100.0524310000	CSID: 90190
-3-hydroxy-13-methyltetradecanoic acid	C14:0-Me(13)-OH(3)	C15H28O2	240.2089170000	CSID: 9218624
-N6-formyl-HydroxyOrnithine	Fo-OH-Orn	C6H10N2O3	158.0691470000	C(C(=O)O)(CCCN(C=O)O)N in CSID: 3294
-pyoverdin A chromophore derivate	ChrPder	C13H11N3O3	257.080048	C1=C(C(=CC2=C1N3C(C(=C2)N)=NC(CC3)C(O)=O)O)O in CSID: 0
-Succinic acid	Suc	C4H4O3	100.016045	CSID: 7634
+3-hydroxy-4-methyloctanoic acid	C8:0-Me(4)-OH(3)	C9H16O2	156.1150300000		CSID: 17247549
+DL-Phenylalanine	Phe	C9H9NO	147.0684140000		CSID: 969
+DL-Alanine/beta-Alanine/Sarcosine	Ala/bAla/Sar	C3H5NO	71.0371140000		CSID: 582/CSID: 234/CSID: 1057
+Leucine/Isoleucine/N-Methyl-L-valine	Leu/Ile/NMe-Val	C6H11NO	113.0840640000		CSID: 834/CSID: 769/CSID: 392093
+D-Leucic acid (2-hydroxy-4-methylpentanoic acid)	C5:0-Me(4)-OH(2)	C6H10O2	114.0680800000		CSID: 83753
+3-Methylproline/Pipecolic acid	Me-Pro/Pip	C6H9NO	111.0684140000		CSID: 10610754/CSID: 826
+N-Methyl-L-alanine/ABU/2-Methylalanine	NMe-Ala/Abu/Aib	C4H7NO	85.0527640000		CSID: 4450824/CSID: 6405/CSID: 5891
+DL-Ornithine	Orn	C5H10N2O	114.0793130000		CSID: 380
+DL-Proline	Pro	C5H7NO	97.0527640000		CSID: 594
+N-Acetylisoleucine	N-Ac-Ile	C8H13NO2	155.0946290000		CSID: 270615
+MeBmt	MeBmt	C10H17NO2	183.1259290000		CSID: 9944222
+N-methylleucine	Me-Leu	C7H13NO	127.0997140000		CSID: 493595
+DL-Valine/Isovaline	Val/Ival	C5H9NO	99.0684140000		CSID: 1148/CSID: 85483
+DL-Arginine/L-(+)-Arginine	Arg/L-Arg	C6H12N4O	156.1011110000		CSID: 227/CSID: 6082
+DL-Asparagine	Asn	C4H6N2O2	114.0429270000		CSID: 231
+DL-Aspartic acid	Asp	C4H5NO3	115.0269430000		CSID: 411
+DL-Cysteine	Cys	C3H5NOS	103.0091840000		CSID: 574
+DL-Glutamine	Gln	C5H8N2O2	128.0585780000		CSID: 718
+DL-Glutamic acid	Glu	C5H7NO3	129.0425930000		CSID: 591
+Glycine	Gly	C2H3NO	57.0214640000		CSID: 730
+DL-Histidine	His	C6H7N3O	137.0589120000		CSID: 752
+DL-Lysine	Lys	C6H12N2O	128.0949630000		CSID: 843
+Methionine	Met	C5H9NOS	131.0404850000		CSID: 853
+DL-Serine	Ser	C3H5NO2	87.0320280000		CSID: 597
+Threonine	Thr	C4H7NO2	101.0476780000		CSID: 200
+DL-Tryptophan	Trp	C11H10N2O	186.0793130000		CSID: 1116
+Tyrosine	Tyr	C9H9NO2	163.0633290000		CSID: 1121
+Lactic acid	Lac	C3H4O2	72.0211290000		CSID: 592
+2-hydroxyisovaleric acid	Hiv	C5H8O2	100.0524300000		CSID: 90190
+3-hydroxy-13-methyltetradecanoic acid	C14:0-Me(13)-OH(3)	C15H28O2	240.2089300000		CSID: 9218624
+N6-formyl-HydroxyOrnithine	Fo-OH-Orn	C6H10N2O3	158.0691420000		C(C(=O)O)(CCCN(C=O)O)N in CSID: 3294
+pyoverdin A chromophore derivate	ChrPder	C13H11N3O3	257.0800410000		C1=C(C(=CC2=C1N3C(C(=C2)N)=NC(CC3)C(O)=O)O)O in CSID: 0
+Succinic acid	Suc	C4H4O3	100.0160440000		CSID: 7634
diff --git a/CycloBranch/BrickDatabases/db33_v2.txt b/CycloBranch/BrickDatabases/db33_v2.txt
index c4609f1..339d154 100644
--- a/CycloBranch/BrickDatabases/db33_v2.txt
+++ b/CycloBranch/BrickDatabases/db33_v2.txt
@@ -1,33 +1,33 @@
-Glycine	Gly	C2H3NO	57.0214637236	CSID: 730
-DL-Alanine/D-Alanine/beta-Alanine/N-Methyl-Glycine	Ala/D-Ala/bAla/NMe-Gly	C3H5NO	71.0371137878	CSID: 582/CSID: 64234/CSID: 234/CSID: 1057
-Lactic acid/D-lactic acid	Lac/D-Lac	C3H4O2	72.0211293726	CSID: 592/CSID: 55423
-N-Methyl-L-alanine/N-methyl-beta-alanine/alpha-aminobutyric acid/D-alpha-aminobutyric acid/2-Methylalanine/methyl alaninate	NMe-Ala/NMe-bAla/Abu/D-Abu/Aib/D-3OMe-Ala	C4H7NO	85.0527638520	CSID: 4450824/CSID: 68396/PDB: ABA/PDB: DBB/CSID: 5891/CSID: 99878
-DL-Serine/D-Serine/isoserine	Ser/D-Ser/Iser	C3H5NO2	87.0320284099	CSID: 597/CSID: 64231/CSID: 10793
-DL-Proline/D-Proline/2-methylamino-2-dehydrobutyric acid/norcoronamic acid	Pro/D-Pro/2Dh-Mabu/norCMA	C5H7NO	97.0527638520	CSID: 594/CSID: 8640/CSID: 16743754/CSID: 28708240
-DL-Valine/D-Valine/Isovaline/D-Isovaline/Norvaline/D-Norvaline/2-methyl-3-aminobutanoic acid/N-dimethyl-Alanine/3-amino-pentanoic acid	Val/D-Val/Ival/D-Ival/Nva/D-Nva/Mab/NdMe-Ala/C5:0-NH2(3)	C5H9NO	99.0684139162	CSID: 1148/CSID: 64635/CSID: 85483/PDB: DIV/CSID: 801/CSID: 388660/CSID: 471786/CSID: 9962964/CSID: 11271826
-Succinic acid	Suc	C4H4O3	100.0160439947	CSID: 7634
-2-hydroxyisovaleric acid/D-2-hydroxyisovalerate	Hiv/D-Hiv	C5H8O2	100.0524295010	CSID: 90190/CID: 5289545
-Threonine/D-Threonine/allo-Threonine/D-allo-Threonine/Homoserine/D-Homoserine/N-Methyl-Serine/N-Methyl-D-Serine/4-amino-3-hydroxybutyric acid	Thr/D-Thr/aThr/D-aThr/Hse/D-Hse/NMe-Ser/D-NMe-Ser/OH-4Abu	C4H7NO2	101.0476784741	PDB: THR/PDB: DTH/PDB: ALO/CSID: 81824/CSID: 758/CSID: 2006329/CSID: 481791/PDB: DSE/CSID: 2064
-DL-Cysteine	Cys	C3H5NOS	103.0091844778	CSID: 574
-3-Methylproline/4-Methylproline/homoproline/D-homoproline/coronamic acid	3Me-Pro/4Me-Pro/Hpr/D-Hpr/CMA	C6H9NO	111.0684139162	CSID: 10610754/CSID: 312597/CSID: 826/CSID: 643442/CSID: 117751
-Leucine/D-Leucine/Isoleucine/D-Isoleucine/allo-Isoleucine/D-allo-Isoleucine/N-Methyl-L-valine/D-N-Methylvaline/3-Methylvaline/D-tert-Leu/2-methyl-3-aminopentanoic acid/D-N-methyl-norvaline	Leu/D-Leu/Ile/D-Ile/aIle/D-aIle/NMe-Val/D-NMe-Val/t-Leu/D-t-Leu/Map/D-NMe-Nva	C6H11NO	113.0840639804	CSID: 834/CSID: 388617/CSID: 769/CSID: 69017/CSID: 89698/CSID: 85019/CSID: 4225/CSID: 4225/CSID: 270637/CID: 6950340/CSID: 11643060/CSID: 10652938
-DL-Asparagine/D-Asparagine/N1-formyl-2.3-Diaminopropionic acid	Asn/D-Asn/NFo-Dpr	C4H6N2O2	114.0429274472	PDB: ASN/PDB: DSG/C(C(CN)NC=O)(=O)O in CSID: 8873525
-D-Leucic acid (2-hydroxy-4-methylpentanoic acid)/(R)-Leucic acid/3-hydroxyhexanoic acid/2-hydroxy-3-methyl-pentanoic acid/D-2-hydroxy-3-methyl-pentanoic acid	C5:0-Me(4)-OH(2)/4Me-D-Hva/C6:0-OH(3)/Hmp/D-Hmp	C6H10O2	114.0680795652	CSID: 83753/CSID: 388986/CSID: 133518/CSID: 144317/CSID: 144317
-DL-Ornithine/D-Ornithine	Orn/D-Orn	C5H10N2O	114.0793129535	CSID: 380/CSID: 64236
-DL-Aspartic acid/D-Aspartic acid/N-formyl-isoserine	Asp/D-Asp/NFo-Iser	C4H5NO3	115.0269430320	CSID: 411/CSID: 75697/C(C(C(=O)O)O)NC=O in CSID: 8503913
-N-Methyl-Leucine/D-N-methyl-Leucine/N-Methyl-Isoleucine/N-methyl-alloIsoleucine/D-N-methyl-alloIsoleucine/beta-methylisoleucine/homoisoleucine/alpha-ethylnorvaline/Dolavaline/2-methyl-3-aminohexadecanoic acid	NMe-Leu/D-NMe-Leu/NMe-Ile/NMe-aIle/D-NMe-aIle/bMe-Ile/Hil/Et-Nva/Dov/C6:0-Me(2)-NH2(3)	C7H13NO	127.0997140446	CSID: 493595/CSID: 493595/CSID: 487199/CCC(C)C(C(=O)O)NC in: NOR00428/CCC(C)C(C(=O)O)NC in: NOR00428/CSID: 19951406/CSID: 454232/CSID: 452678/CSID: 10731564/CSID: 21378848
-DL-Glutamine/D-Glutamine/N-methylasparagine/beta-methyl-asparagine/D-N2-methyl-asparagine/N1-acetyl-2.3-Diaminopropionic acid	Gln/D-Gln/NMe-Asn/bMe-Asn/D-N2Me-Asn/NAc-Dpr	C5H8N2O2	128.0585775114	PDB: GLN/PDB: DGN/CSID: 311563/CSID: 2284493/CSID: 288387/C(C(CN)NC(C)=O)(=O)O in CSID: 8570696
-DL-Lysine/D-Lysine/beta lysine/N-Hydroxy-histamine	Lys/D-Lys/bLys/N-OH-Hta	C6H12N2O	128.0949630177	CSID: 843/CSID: 51793/PDB: KBE/C1(CCCN1)CCNO in CSID: 4589228
-DL-Glutamic acid/D-Glutamic Acid/beta-methyl-aspartic acid/D-beta-methyl-aspartic acid/beta-methoxy-aspartic acid/O-acetyl-Serine	Glu/D-Glu/bMe-Asp/D-bMe-Asp/bOMe-Asp/Ac-Ser	C5H7NO3	129.0425930962	CSID: 591/PDB: DGL/PDB: 2AS/PDB: ACB/CSID: 92764/CSID: 184
-Methionine/N.S-dimethylcysteine	Met/diMe-Cys	C5H9NOS	131.0404846062	CSID: 853/CSID: 4450935
-DL-Histidine	His	C6H7N3O	137.0589118624	CSID: 752
-DL-Phenylalanine/D-Phenylalanine/beta-phenylalanine/D-beta-phenylalanine/N-methyl-phenylglycine	Phe/D-Phe/bPhe/D-bPhe/NMe-Ph-Gly	C9H9NO	147.0684139162	CSID: 969/CSID: 64639/CSID: 62403/CSID: 598357/CSID: 198596
-N-Acetylisoleucine/N-acetyl-Leucine/O-desmethyldolaproine	NAc-Ile/NAc-Leu/dDap	C8H13NO2	155.0946286667	CSID: 270615/CSID: 1918/C(C1CCCN1)(C(C(=O)O)C)O in CSID: 9938808
-DL-Arginine/D-Arginine/L-(+)-Arginine	Arg/D-Arg/L-Arg	C6H12N4O	156.1011110281	PDB: ARG/PDB: DAR/CSID: 6082
-3-hydroxy-4-methyloctanoic acid/3-hydroxy-nonanoic acid/3-hydroxy-isononanoic acid/3-hydroxy-6-methyloctanoic acid	C8:0-Me(4)-OH(3)/C9:0-OH(3)/iC9:0-OH(3)/aC9:0-OH(3)	C9H16O2	156.1150297578	CSID: 17247549/CSID: 33630/CID: 22472006/CSID: 10361823
-N6-formyl-HydroxyOrnithine/D-formyl-hydroxyOrnithine	Fo-OH-Orn/D-Fo-OH-Orn	C6H10N2O3	158.0691421977	PDB: FHO/PDB: FH7
-Tyrosine/D-Tyrosine/beta-tyrosine/Phenylserine/N-methyl-HydroxyPhenylGlycine	Tyr/D-Tyr/bTyr/Ph-Ser/NMe-Hpg	C9H9NO2	163.0633285383	CSID: 1121/CSID: 64252/CSID: 389285/CSID: 84951/CID: 15118056
-N-methyl-butenylthreonine/2-amino-8-oxo-decanoic acid	NMe-Bmt/C10:0-NH2(2)-oxo(8)	C10H17NO2	183.1259287951	CSID: 9944222/CSID: 16281719
-DL-Tryptophan/D-Tryptophan	Trp/D-Trp	C11H10N2O	186.0793129535	CSID: 1116/CSID: 8707
-3-hydroxy-13-methyltetradecanoic acid/3-hydroxy-pentadecanoic acid/3-hydroxy-isopentadecanoic acid/3-hydroxy-12-methyl-tetradecanoic acid	C14:0-Me(13)-OH(3)/C15:0-OH(3)/iC15:0-OH(3)/aC15:0-OH(3)	C15H28O2	240.2089301430	CSID: 9218624/CSID: 158374/CSID: 9218624/C(CC(CCCCCCCCC(CC)C)O)(O)=O in: NOR00211
-pyoverdin Pa A chromophore	ChrPaA	C13H11N3O3	257.0800412350	C1=C(C(=CC2=C1N3C(C(=C2)N)=NC(CC3)C(O)=O)O)O in CSID: 0
+Glycine	Gly	C2H3NO	57.0214640000		CSID: 730
+DL-Alanine/D-Alanine/beta-Alanine/N-Methyl-Glycine	Ala/D-Ala/bAla/NMe-Gly	C3H5NO	71.0371140000		CSID: 582/CSID: 64234/CSID: 234/CSID: 1057
+Lactic acid/D-lactic acid	Lac/D-Lac	C3H4O2	72.0211290000		CSID: 592/CSID: 55423
+N-Methyl-L-alanine/N-methyl-beta-alanine/alpha-aminobutyric acid/D-alpha-aminobutyric acid/2-Methylalanine/methyl alaninate	NMe-Ala/NMe-bAla/Abu/D-Abu/Aib/D-3OMe-Ala	C4H7NO	85.0527640000		CSID: 4450824/CSID: 68396/PDB: ABA/PDB: DBB/CSID: 5891/CSID: 99878
+DL-Serine/D-Serine/isoserine	Ser/D-Ser/Iser	C3H5NO2	87.0320280000		CSID: 597/CSID: 64231/CSID: 10793
+DL-Proline/D-Proline/2-methylamino-2-dehydrobutyric acid/norcoronamic acid	Pro/D-Pro/2Dh-Mabu/norCMA	C5H7NO	97.0527640000		CSID: 594/CSID: 8640/CSID: 16743754/CSID: 28708240
+DL-Valine/D-Valine/Isovaline/D-Isovaline/Norvaline/D-Norvaline/2-methyl-3-aminobutanoic acid/N-dimethyl-Alanine/3-amino-pentanoic acid	Val/D-Val/Ival/D-Ival/Nva/D-Nva/Mab/NdMe-Ala/C5:0-NH2(3)	C5H9NO	99.0684140000		CSID: 1148/CSID: 64635/CSID: 85483/PDB: DIV/CSID: 801/CSID: 388660/CSID: 471786/CSID: 9962964/CSID: 11271826
+Succinic acid	Suc	C4H4O3	100.0160440000		CSID: 7634
+2-hydroxyisovaleric acid/D-2-hydroxyisovalerate	Hiv/D-Hiv	C5H8O2	100.0524300000		CSID: 90190/CID: 5289545
+Threonine/D-Threonine/allo-Threonine/D-allo-Threonine/Homoserine/D-Homoserine/N-Methyl-Serine/N-Methyl-D-Serine/4-amino-3-hydroxybutyric acid	Thr/D-Thr/aThr/D-aThr/Hse/D-Hse/NMe-Ser/D-NMe-Ser/OH-4Abu	C4H7NO2	101.0476780000		PDB: THR/PDB: DTH/PDB: ALO/CSID: 81824/CSID: 758/CSID: 2006329/CSID: 481791/PDB: DSE/CSID: 2064
+DL-Cysteine	Cys	C3H5NOS	103.0091840000		CSID: 574
+3-Methylproline/4-Methylproline/homoproline/D-homoproline/coronamic acid	3Me-Pro/4Me-Pro/Hpr/D-Hpr/CMA	C6H9NO	111.0684140000		CSID: 10610754/CSID: 312597/CSID: 826/CSID: 643442/CSID: 117751
+Leucine/D-Leucine/Isoleucine/D-Isoleucine/allo-Isoleucine/D-allo-Isoleucine/N-Methyl-L-valine/D-N-Methylvaline/3-Methylvaline/D-tert-Leu/2-methyl-3-aminopentanoic acid/D-N-methyl-norvaline	Leu/D-Leu/Ile/D-Ile/aIle/D-aIle/NMe-Val/D-NMe-Val/t-Leu/D-t-Leu/Map/D-NMe-Nva	C6H11NO	113.0840640000		CSID: 834/CSID: 388617/CSID: 769/CSID: 69017/CSID: 89698/CSID: 85019/CSID: 4225/CSID: 4225/CSID: 270637/CID: 6950340/CSID: 11643060/CSID: 10652938
+DL-Asparagine/D-Asparagine/N1-formyl-2.3-Diaminopropionic acid	Asn/D-Asn/NFo-Dpr	C4H6N2O2	114.0429270000		PDB: ASN/PDB: DSG/C(C(CN)NC=O)(=O)O in CSID: 8873525
+D-Leucic acid (2-hydroxy-4-methylpentanoic acid)/(R)-Leucic acid/3-hydroxyhexanoic acid/2-hydroxy-3-methyl-pentanoic acid/D-2-hydroxy-3-methyl-pentanoic acid	C5:0-Me(4)-OH(2)/4Me-D-Hva/C6:0-OH(3)/Hmp/D-Hmp	C6H10O2	114.0680800000		CSID: 83753/CSID: 388986/CSID: 133518/CSID: 144317/CSID: 144317
+DL-Ornithine/D-Ornithine	Orn/D-Orn	C5H10N2O	114.0793130000		CSID: 380/CSID: 64236
+DL-Aspartic acid/D-Aspartic acid/N-formyl-isoserine	Asp/D-Asp/NFo-Iser	C4H5NO3	115.0269430000		CSID: 411/CSID: 75697/C(C(C(=O)O)O)NC=O in CSID: 8503913
+N-Methyl-Leucine/D-N-methyl-Leucine/N-Methyl-Isoleucine/N-methyl-alloIsoleucine/D-N-methyl-alloIsoleucine/beta-methylisoleucine/homoisoleucine/alpha-ethylnorvaline/Dolavaline/2-methyl-3-aminohexadecanoic acid	NMe-Leu/D-NMe-Leu/NMe-Ile/NMe-aIle/D-NMe-aIle/bMe-Ile/Hil/Et-Nva/Dov/C6:0-Me(2)-NH2(3)	C7H13NO	127.0997140000		CSID: 493595/CSID: 493595/CSID: 487199/CCC(C)C(C(=O)O)NC in: NOR00428/CCC(C)C(C(=O)O)NC in: NOR00428/CSID: 19951406/CSID: 454232/CSID: 452678/CSID: 10731564/CSID: 21378848
+DL-Glutamine/D-Glutamine/N-methylasparagine/beta-methyl-asparagine/D-N2-methyl-asparagine/N1-acetyl-2.3-Diaminopropionic acid	Gln/D-Gln/NMe-Asn/bMe-Asn/D-N2Me-Asn/NAc-Dpr	C5H8N2O2	128.0585780000		PDB: GLN/PDB: DGN/CSID: 311563/CSID: 2284493/CSID: 288387/C(C(CN)NC(C)=O)(=O)O in CSID: 8570696
+DL-Lysine/D-Lysine/beta lysine/N-Hydroxy-histamine	Lys/D-Lys/bLys/N-OH-Hta	C6H12N2O	128.0949630000		CSID: 843/CSID: 51793/PDB: KBE/C1(CCCN1)CCNO in CSID: 4589228
+DL-Glutamic acid/D-Glutamic Acid/beta-methyl-aspartic acid/D-beta-methyl-aspartic acid/beta-methoxy-aspartic acid/O-acetyl-Serine	Glu/D-Glu/bMe-Asp/D-bMe-Asp/bOMe-Asp/Ac-Ser	C5H7NO3	129.0425930000		CSID: 591/PDB: DGL/PDB: 2AS/PDB: ACB/CSID: 92764/CSID: 184
+Methionine/N.S-dimethylcysteine	Met/diMe-Cys	C5H9NOS	131.0404850000		CSID: 853/CSID: 4450935
+DL-Histidine	His	C6H7N3O	137.0589120000		CSID: 752
+DL-Phenylalanine/D-Phenylalanine/beta-phenylalanine/D-beta-phenylalanine/N-methyl-phenylglycine	Phe/D-Phe/bPhe/D-bPhe/NMe-Ph-Gly	C9H9NO	147.0684140000		CSID: 969/CSID: 64639/CSID: 62403/CSID: 598357/CSID: 198596
+N-Acetylisoleucine/N-acetyl-Leucine/O-desmethyldolaproine	NAc-Ile/NAc-Leu/dDap	C8H13NO2	155.0946290000		CSID: 270615/CSID: 1918/C(C1CCCN1)(C(C(=O)O)C)O in CSID: 9938808
+DL-Arginine/D-Arginine/L-(+)-Arginine	Arg/D-Arg/L-Arg	C6H12N4O	156.1011110000		PDB: ARG/PDB: DAR/CSID: 6082
+3-hydroxy-4-methyloctanoic acid/3-hydroxy-nonanoic acid/3-hydroxy-isononanoic acid/3-hydroxy-6-methyloctanoic acid	C8:0-Me(4)-OH(3)/C9:0-OH(3)/iC9:0-OH(3)/aC9:0-OH(3)	C9H16O2	156.1150300000		CSID: 17247549/CSID: 33630/CID: 22472006/CSID: 10361823
+N6-formyl-HydroxyOrnithine/D-formyl-hydroxyOrnithine	Fo-OH-Orn/D-Fo-OH-Orn	C6H10N2O3	158.0691420000		PDB: FHO/PDB: FH7
+Tyrosine/D-Tyrosine/beta-tyrosine/Phenylserine/N-methyl-HydroxyPhenylGlycine	Tyr/D-Tyr/bTyr/Ph-Ser/NMe-Hpg	C9H9NO2	163.0633290000		CSID: 1121/CSID: 64252/CSID: 389285/CSID: 84951/CID: 15118056
+N-methyl-butenylthreonine/2-amino-8-oxo-decanoic acid	NMe-Bmt/C10:0-NH2(2)-oxo(8)	C10H17NO2	183.1259290000		CSID: 9944222/CSID: 16281719
+DL-Tryptophan/D-Tryptophan	Trp/D-Trp	C11H10N2O	186.0793130000		CSID: 1116/CSID: 8707
+3-hydroxy-13-methyltetradecanoic acid/3-hydroxy-pentadecanoic acid/3-hydroxy-isopentadecanoic acid/3-hydroxy-12-methyl-tetradecanoic acid	C14:0-Me(13)-OH(3)/C15:0-OH(3)/iC15:0-OH(3)/aC15:0-OH(3)	C15H28O2	240.2089300000		CSID: 9218624/CSID: 158374/CSID: 9218624/C(CC(CCCCCCCCC(CC)C)O)(O)=O in: NOR00211
+pyoverdin Pa A chromophore	ChrPaA	C13H11N3O3	257.0800410000		C1=C(C(=CC2=C1N3C(C(=C2)N)=NC(CC3)C(O)=O)O)O in CSID: 0
diff --git a/CycloBranch/BrickDatabases/inhouse_siderophores_blocks.txt b/CycloBranch/BrickDatabases/inhouse_siderophores_blocks.txt
index f74b510..ddaf0c7 100644
--- a/CycloBranch/BrickDatabases/inhouse_siderophores_blocks.txt
+++ b/CycloBranch/BrickDatabases/inhouse_siderophores_blocks.txt
@@ -1,19 +1,19 @@
-Glycine	Gly	C2H3NO	57.0214640000	CSID: 730
-succinic semialdehyde	Suc	C4H4O2	84.0211290000	CSID: 1080
-3-Hydroxybutanoic acid	C4:0-OH(3)	C4H6O2	86.0367790000	CSID: 428
-(-2H) Putrescine	Put	C4N2H10	86.0843980000	CSID: 13837702
-DL-Serine	Ser	C3H5NO2	87.0320280000	CSID: 597
-Succinamic acid	Suca	C4H5NO2	99.0320280000	CSID: 12005
-Threonine	Thr	C4H7NO2	101.0476780000	CSID: 200
-(2E)-5-Hydroxy-3-methyl-2-pentenoic acid	OH-MP	C6H8O2	112.0524300000	CSID: 32988805
-3-Hydroxyhexanoic acid	C6:0-OH(3)	C6H10O2	114.0680800000	CSID: 133518
-(-2H) N-Hydroxy-1.5-pentanediamine	Hpd	C5H12N2O	116.0949630000	CSID: 13660043
-3-Methylglutaconic acid	Mga	C6H6O3	126.0316940000	CSID: 1267861
-Lysine	Lys	C6H12N2O	128.0949630000	CSID: 843
-N5-hydroxy ornithine	OH-Orn	C5H10N2O2	130.0742280000	CSID: 148381
-D-Hydroxyaspartic acid	D-OH-Asp	C4H5NO4	131.0218580000	CSID: 5232
-3-Hydroxyoctanoic acid	C8:0-OH(3)	C8H14O2	142.0993800000	CSID: 24791
-Arginine	Arg	C6H12N4O	156.1011110000	CSID: 227
-N5-formyl-N5-hydroxyornithine/N6-formyl-HydroxyOrnithine	N5-Fo-OH-Orn/Fo-OH-Orn	C6H10N2O3	158.0691420000	CSID: 25057473/PDB: FHO
-N2-acetyl-N5-hydroxy-L-ornithine/D-N-acetyl-HydroxyOrnithine/2-acetamido-5-(hydroxyamino)pentanoic acid	N2Ac-OH-Orn/D-Ac-OH-Orn/Ahp	C7H12N2O3	172.0847920000	CSID: 0/CSID: 3670289/C(C(CCCNO)NC(=O)C)(O)=O in CSID: 0
-Pyoverdin Pa A chromophore	ChrPaA	C13H11N3O3	257.0800410000	CSID: 0
+Glycine	Gly	C2H3NO	57.0214640000		CSID: 730
+succinic semialdehyde	Suc	C4H4O2	84.0211290000		CSID: 1080
+3-Hydroxybutanoic acid	C4:0-OH(3)	C4H6O2	86.0367790000		CSID: 428
+(-2H) Putrescine	Put	C4N2H10	86.0843980000		CSID: 13837702
+DL-Serine	Ser	C3H5NO2	87.0320280000		CSID: 597
+Succinamic acid	Suca	C4H5NO2	99.0320280000		CSID: 12005
+Threonine	Thr	C4H7NO2	101.0476780000		CSID: 200
+(2E)-5-Hydroxy-3-methyl-2-pentenoic acid	OH-MP	C6H8O2	112.0524300000		CSID: 32988805
+3-Hydroxyhexanoic acid	C6:0-OH(3)	C6H10O2	114.0680800000		CSID: 133518
+(-2H) N-Hydroxy-1.5-pentanediamine	Hpd	C5H12N2O	116.0949630000		CSID: 13660043
+3-Methylglutaconic acid	Mga	C6H6O3	126.0316940000		CSID: 1267861
+Lysine	Lys	C6H12N2O	128.0949630000		CSID: 843
+N5-hydroxy ornithine	OH-Orn	C5H10N2O2	130.0742280000		CSID: 148381
+D-Hydroxyaspartic acid	D-OH-Asp	C4H5NO4	131.0218580000		CSID: 5232
+3-Hydroxyoctanoic acid	C8:0-OH(3)	C8H14O2	142.0993800000		CSID: 24791
+Arginine	Arg	C6H12N4O	156.1011110000		CSID: 227
+N5-formyl-N5-hydroxyornithine/N6-formyl-HydroxyOrnithine	N5-Fo-OH-Orn/Fo-OH-Orn	C6H10N2O3	158.0691420000		CSID: 25057473/PDB: FHO
+N2-acetyl-N5-hydroxy-L-ornithine/D-N-acetyl-HydroxyOrnithine/2-acetamido-5-(hydroxyamino)pentanoic acid	N2Ac-OH-Orn/D-Ac-OH-Orn/Ahp	C7H12N2O3	172.0847920000		CSID: 0/CSID: 3670289/C(C(CCCNO)NC(=O)C)(O)=O in CSID: 0
+Pyoverdin Pa A chromophore	ChrPaA	C13H11N3O3	257.0800410000		CSID: 0
diff --git a/CycloBranch/BrickDatabases/pyoverdinDE_blocks.txt b/CycloBranch/BrickDatabases/pyoverdinDE_blocks.txt
index dbc6ef7..e37d30e 100644
--- a/CycloBranch/BrickDatabases/pyoverdinDE_blocks.txt
+++ b/CycloBranch/BrickDatabases/pyoverdinDE_blocks.txt
@@ -1,8 +1,8 @@
-Succinic acid	Succ	C4H4O3	100.0160440000	CSID: 1080
-Serine	Ser	C3H5NO2	87.0320280000	CSID: 597
-Succinamic acid	Suca	C4H5NO2	99.0320280000	CSID: 12005
-Threonine	Thr	C4H7NO2	101.0476780000	CSID: 200
-Lysine	Lys	C6H12N2O	128.0949630000	CSID: 843
-Arginine	Arg	C6H12N4O	156.1011110000	CSID: 227
-N5-formyl-N5-hydroxyornithine	N5-Fo-OH-Orn	C6H10N2O3	158.0691420000	CSID: 25057473
-Pyoverdin Pa A chromophore	ChrPaA	C13H11N3O3	257.0800410000	CSID: 0
+Succinic acid	Succ	C4H4O3	100.0160440000		CSID: 1080
+Serine	Ser	C3H5NO2	87.0320280000		CSID: 597
+Succinamic acid	Suca	C4H5NO2	99.0320280000		CSID: 12005
+Threonine	Thr	C4H7NO2	101.0476780000		CSID: 200
+Lysine	Lys	C6H12N2O	128.0949630000		CSID: 843
+Arginine	Arg	C6H12N4O	156.1011110000		CSID: 227
+N5-formyl-N5-hydroxyornithine	N5-Fo-OH-Orn	C6H10N2O3	158.0691420000		CSID: 25057473
+Pyoverdin Pa A chromophore	ChrPaA	C13H11N3O3	257.0800410000		CSID: 0
diff --git a/CycloBranch/BrickDatabases/pyoverdinDE_blocks_retro_diels.txt b/CycloBranch/BrickDatabases/pyoverdinDE_blocks_retro_diels.txt
index c82a633..fb7c137 100644
--- a/CycloBranch/BrickDatabases/pyoverdinDE_blocks_retro_diels.txt
+++ b/CycloBranch/BrickDatabases/pyoverdinDE_blocks_retro_diels.txt
@@ -1,10 +1,10 @@
-Arginine	Arg	C6H12N4O	156.1011110000	CSID: 227
-Lysine	Lys	C6H12N2O	128.0949630000	CSID: 843
-N5-formyl-N5-hydroxyornithine	N5-Fo-OH-Orn	C6H10N2O3	158.0691420000	CSID: 25057473
-Pyoverdin Pa A chromophore	ChrPaA	C13H11N3O3	257.0800410000	CSID: 0
-Pyoverdin Pa A chromophore - part 1	ChrPaA1	C10H9N3O2	203.0694770000	CSID: 0
-Pyoverdin Pa A chromophore - part 2	ChrPaA2	C3H2O	54.0105650000	CSID: 0
-Serine	Ser	C3H5NO2	87.0320280000	CSID: 597
-Succinamic acid	Suca	C4H5NO2	99.0320280000	CSID: 12005
-Succinic acid	Succ	C4H4O3	100.0160440000	CSID: 1080
-Threonine	Thr	C4H7NO2	101.0476780000	CSID: 200
+Arginine	Arg	C6H12N4O	156.1011110000		CSID: 227
+Lysine	Lys	C6H12N2O	128.0949630000		CSID: 843
+N5-formyl-N5-hydroxyornithine	N5-Fo-OH-Orn	C6H10N2O3	158.0691420000		CSID: 25057473
+Pyoverdin Pa A chromophore	ChrPaA	C13H11N3O3	257.0800410000		CSID: 0
+Pyoverdin Pa A chromophore - part 1	ChrPaA1	C10H9N3O2	203.0694770000		CSID: 0
+Pyoverdin Pa A chromophore - part 2	ChrPaA2	C3H2O	54.0105650000		CSID: 0
+Serine	Ser	C3H5NO2	87.0320280000		CSID: 597
+Succinamic acid	Suca	C4H5NO2	99.0320280000		CSID: 12005
+Succinic acid	Succ	C4H4O3	100.0160440000		CSID: 1080
+Threonine	Thr	C4H7NO2	101.0476780000		CSID: 200
diff --git a/CycloBranch/CycloBranch-Linux.pro b/CycloBranch/CycloBranch-Linux.pro
index 0bf006b..1dacae9 100644
--- a/CycloBranch/CycloBranch-Linux.pro
+++ b/CycloBranch/CycloBranch-Linux.pro
@@ -7,7 +7,7 @@ TARGET = CycloBranch
 QT += core gui widgets printsupport svg
 INCLUDEPATH += . core gui parallel
 QMAKE_CXXFLAGS += -std=c++11 -DLINUX -m64
-QMAKE_LIBS += -lboost_regex -lxerces-c
+QMAKE_LIBS += -lboost_regex -lboost_iostreams -lxerces-c
 OBJECTS_DIR = build/
 MOC_DIR = moc/
 
diff --git a/CycloBranch/CycloBranch-MacOSX.pro b/CycloBranch/CycloBranch-MacOSX.pro
index d4b40fd..18c60cc 100644
--- a/CycloBranch/CycloBranch-MacOSX.pro
+++ b/CycloBranch/CycloBranch-MacOSX.pro
@@ -7,7 +7,7 @@ TARGET = CycloBranch
 QT += core gui widgets printsupport svg
 INCLUDEPATH += . core gui parallel /usr/local/opt/boost/include /usr/local/opt/xerces-c/include
 QMAKE_CXXFLAGS += -std=c++11 -DMACOSX -m64
-QMAKE_LIBS += -lboost_regex -lxerces-c
+QMAKE_LIBS += -lboost_regex -lboost_iostreams -lxerces-c
 QMAKE_LIBDIR = /usr/local/opt/boost/lib /usr/local/opt/xerces-c/lib
 OBJECTS_DIR = build/
 MOC_DIR = moc/
diff --git a/CycloBranch/CycloBranch.vcxproj b/CycloBranch/CycloBranch.vcxproj
index ba52ae1..d3a4baf 100644
--- a/CycloBranch/CycloBranch.vcxproj
+++ b/CycloBranch/CycloBranch.vcxproj
@@ -1,5 +1,5 @@
 <?xml version="1.0" encoding="utf-8"?>
-<Project DefaultTargets="Build" ToolsVersion="4.0" xmlns="http://schemas.microsoft.com/developer/msbuild/2003">
+<Project DefaultTargets="Build" ToolsVersion="15.0" xmlns="http://schemas.microsoft.com/developer/msbuild/2003">
   <ItemGroup Label="ProjectConfigurations">
     <ProjectConfiguration Include="Debug|Win32">
       <Configuration>Debug</Configuration>
@@ -22,23 +22,24 @@
     <ProjectGuid>{B12702AD-ABFB-343A-A199-8E24837244A3}</ProjectGuid>
     <Keyword>Qt4VSv1.0</Keyword>
     <ProjectName>CycloBranch</ProjectName>
+    <WindowsTargetPlatformVersion>10.0.17763.0</WindowsTargetPlatformVersion>
   </PropertyGroup>
   <Import Project="$(VCTargetsPath)\Microsoft.Cpp.Default.props" />
   <PropertyGroup Condition="'$(Configuration)|$(Platform)'=='Debug|Win32'" Label="Configuration">
     <ConfigurationType>Application</ConfigurationType>
-    <PlatformToolset>v110</PlatformToolset>
+    <PlatformToolset>v141</PlatformToolset>
   </PropertyGroup>
   <PropertyGroup Condition="'$(Configuration)|$(Platform)'=='Release|Win32'" Label="Configuration">
     <ConfigurationType>Application</ConfigurationType>
-    <PlatformToolset>v110</PlatformToolset>
+    <PlatformToolset>v141</PlatformToolset>
   </PropertyGroup>
   <PropertyGroup Condition="'$(Configuration)|$(Platform)'=='Debug|x64'" Label="Configuration">
     <ConfigurationType>Application</ConfigurationType>
-    <PlatformToolset>v110</PlatformToolset>
+    <PlatformToolset>v141</PlatformToolset>
   </PropertyGroup>
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     <ConfigurationType>Application</ConfigurationType>
-    <PlatformToolset>v110</PlatformToolset>
+    <PlatformToolset>v141</PlatformToolset>
   </PropertyGroup>
   <Import Project="$(VCTargetsPath)\Microsoft.Cpp.props" />
   <ImportGroup Label="ExtensionSettings">
@@ -74,7 +75,7 @@
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   <ItemDefinitionGroup Condition="'$(Configuration)|$(Platform)'=='Debug|Win32'">
     <ClCompile>
-      <PreprocessorDefinitions>UNICODE;WIN32;WIN64;QT_DLL;QT_CORE_LIB;QT_GUI_LIB;QT_WIDGETS_LIB;QT_PRINTSUPPORT_LIB;QT_SVG_LIB;%(PreprocessorDefinitions)</PreprocessorDefinitions>
+      <PreprocessorDefinitions>UNICODE;WIN32;WIN64;QT_CORE_LIB;QT_GUI_LIB;QT_WIDGETS_LIB;QT_PRINTSUPPORT_LIB;QT_SVG_LIB;%(PreprocessorDefinitions)</PreprocessorDefinitions>
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@@ -91,7 +92,7 @@
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+      <PreprocessorDefinitions>UNICODE;WIN32;WIN64;QT_CORE_LIB;QT_GUI_LIB;QT_WIDGETS_LIB;QT_PRINTSUPPORT_LIB;QT_SVG_LIB;%(PreprocessorDefinitions)</PreprocessorDefinitions>
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@@ -108,7 +109,7 @@
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   <ItemDefinitionGroup Condition="'$(Configuration)|$(Platform)'=='Release|Win32'">
     <ClCompile>
-      <PreprocessorDefinitions>UNICODE;WIN32;WIN64;QT_DLL;QT_NO_DEBUG;NDEBUG;QT_CORE_LIB;QT_GUI_LIB;QT_WIDGETS_LIB;QT_PRINTSUPPORT_LIB;QT_SVG_LIB;%(PreprocessorDefinitions)</PreprocessorDefinitions>
+      <PreprocessorDefinitions>UNICODE;WIN32;WIN64;QT_NO_DEBUG;NDEBUG;QT_CORE_LIB;QT_GUI_LIB;QT_WIDGETS_LIB;QT_PRINTSUPPORT_LIB;QT_SVG_LIB;%(PreprocessorDefinitions)</PreprocessorDefinitions>
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@@ -124,8 +125,8 @@
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-      <AdditionalIncludeDirectories>.;.\GeneratedFiles;.\GeneratedFiles\$(ConfigurationName);$(QTDIR)\include;$(QTDIR)\include\QtCore;$(QTDIR)\include\QtGui;$(QTDIR)\include\QtWidgets;$(QTDIR)\include\QtSvg;$(QTDIR)\include\QtPrintSupport;C:\boost_1_57_0\;C:\xerces-c-3.1.1\include</AdditionalIncludeDirectories>
+      <PreprocessorDefinitions>UNICODE;WIN32;WIN64;QT_NO_DEBUG;NDEBUG;QT_CORE_LIB;QT_GUI_LIB;QT_WIDGETS_LIB;QT_PRINTSUPPORT_LIB;QT_SVG_LIB;%(PreprocessorDefinitions)</PreprocessorDefinitions>
+      <AdditionalIncludeDirectories>.;.\GeneratedFiles;.\GeneratedFiles\$(ConfigurationName);$(QTDIR)\include;$(QTDIR)\include\QtCore;$(QTDIR)\include\QtGui;$(QTDIR)\include\QtWidgets;$(QTDIR)\include\QtSvg;$(QTDIR)\include\QtPrintSupport;C:\boost_1_71_0;C:\xerces-c-3.1.1\include;%(AdditionalIncludeDirectories)</AdditionalIncludeDirectories>
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       <TreatWChar_tAsBuiltInType>true</TreatWChar_tAsBuiltInType>
@@ -138,9 +139,9 @@
     <Link>
       <SubSystem>Windows</SubSystem>
       <OutputFile>$(OutDir)\$(ProjectName).exe</OutputFile>
-      <AdditionalLibraryDirectories>$(QTDIR)\lib;C:\boost_1_57_0\lib64-msvc-11.0;C:\xerces-c-3.1.1\lib;%(AdditionalLibraryDirectories)</AdditionalLibraryDirectories>
+      <AdditionalLibraryDirectories>$(QTDIR)\lib;C:\boost_1_71_0\lib64-msvc-14.1;C:\xerces-c-3.1.1\lib;%(AdditionalLibraryDirectories)</AdditionalLibraryDirectories>
       <GenerateDebugInformation>false</GenerateDebugInformation>
-      <AdditionalDependencies>qtmain.lib;Qt5Core.lib;Qt5Gui.lib;Qt5Widgets.lib;Qt5Svg.lib;Qt5PrintSupport.lib;libboost_regex-vc110-mt-1_57.lib;xerces-c_3.lib</AdditionalDependencies>
+      <AdditionalDependencies>shell32.lib;qtmain.lib;Qt5Core.lib;Qt5Gui.lib;Qt5Widgets.lib;Qt5Svg.lib;Qt5PrintSupport.lib;xerces-c_3.lib</AdditionalDependencies>
       <OptimizeReferences>true</OptimizeReferences>
       <EnableCOMDATFolding>true</EnableCOMDATFolding>
       <LinkTimeCodeGeneration>UseLinkTimeCodeGeneration</LinkTimeCodeGeneration>
@@ -553,415 +554,415 @@
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-      <Command Condition="'$(Configuration)|$(Platform)'=='Release|x64'">"$(QTDIR)\bin\moc.exe"  "%(FullPath)" -o ".\GeneratedFiles\$(ConfigurationName)\moc_%(Filename).cpp"  -DUNICODE -DWIN32 -DWIN64 -DQT_DLL -DQT_NO_DEBUG -DNDEBUG -DQT_CORE_LIB -DQT_GUI_LIB -DQT_WIDGETS_LIB -DQT_PRINTSUPPORT_LIB -DQT_SVG_LIB  "-I." "-I.\GeneratedFiles" "-I.\GeneratedFiles\$(ConfigurationName)\." "-I$(QTDIR)\include" "-I$(QTDIR)\include\QtCore" "-I$(QTDIR)\include\QtGui" "-I$(QTDIR)\include\QtWidgets" "-I$(QTDIR)\include\QtSvg" "-I$(QTDIR)\include\QtPrintSupport" "-IC:\boost_1_57_0" "-IC:\xerces-c-3.1.1\include"</Command>
+      <Command Condition="'$(Configuration)|$(Platform)'=='Release|x64'">"$(QTDIR)\bin\moc.exe"  "%(FullPath)" -o ".\GeneratedFiles\$(ConfigurationName)\moc_%(Filename).cpp"  -DUNICODE -DWIN32 -DWIN64 -DQT_NO_DEBUG -DNDEBUG -DQT_CORE_LIB -DQT_GUI_LIB -DQT_WIDGETS_LIB -DQT_PRINTSUPPORT_LIB -DQT_SVG_LIB -D%(PreprocessorDefinitions)  "-I." "-I.\GeneratedFiles" "-I.\GeneratedFiles\$(ConfigurationName)" "-I$(QTDIR)\include" "-I$(QTDIR)\include\QtCore" "-I$(QTDIR)\include\QtGui" "-I$(QTDIR)\include\QtWidgets" "-I$(QTDIR)\include\QtSvg" "-I$(QTDIR)\include\QtPrintSupport" "-IC:\boost_1_71_0" "-IC:\xerces-c-3.1.1\include"</Command>
     </CustomBuild>
     <CustomBuild Include="gui\cGraphWidget.h">
       <AdditionalInputs Condition="'$(Configuration)|$(Platform)'=='Debug|Win32'">$(QTDIR)\bin\moc.exe;%(FullPath)</AdditionalInputs>
       <Message Condition="'$(Configuration)|$(Platform)'=='Debug|Win32'">Moc%27ing cGraphWidget.h...</Message>
       <Outputs Condition="'$(Configuration)|$(Platform)'=='Debug|Win32'">.\GeneratedFiles\$(ConfigurationName)\moc_%(Filename).cpp</Outputs>
-      <Command Condition="'$(Configuration)|$(Platform)'=='Debug|Win32'">"$(QTDIR)\bin\moc.exe"  "%(FullPath)" -o ".\GeneratedFiles\$(ConfigurationName)\moc_%(Filename).cpp"  -DUNICODE -DWIN32 -DWIN64 -DQT_DLL -DQT_CORE_LIB -DQT_GUI_LIB -DQT_WIDGETS_LIB -DQT_PRINTSUPPORT_LIB -DQT_SVG_LIB  "-I.\GeneratedFiles" "-I." "-I$(QTDIR)\include" "-I.\GeneratedFiles\$(ConfigurationName)\." "-I$(QTDIR)\include\QtCore" "-I$(QTDIR)\include\QtGui" "-I$(QTDIR)\include\QtWidgets" "-I$(QTDIR)\include\QtPrintSupport" "-I$(QTDIR)\include\QtSvg"</Command>
+      <Command Condition="'$(Configuration)|$(Platform)'=='Debug|Win32'">"$(QTDIR)\bin\moc.exe"  "%(FullPath)" -o ".\GeneratedFiles\$(ConfigurationName)\moc_%(Filename).cpp"  -DUNICODE -DWIN32 -DWIN64 -DQT_CORE_LIB -DQT_GUI_LIB -DQT_WIDGETS_LIB -DQT_PRINTSUPPORT_LIB -DQT_SVG_LIB -D%(PreprocessorDefinitions)  "-I.\GeneratedFiles" "-I." "-I$(QTDIR)\include" "-I.\GeneratedFiles\$(ConfigurationName)" "-I$(QTDIR)\include\QtCore" "-I$(QTDIR)\include\QtGui" "-I$(QTDIR)\include\QtWidgets" "-I$(QTDIR)\include\QtPrintSupport" "-I$(QTDIR)\include\QtSvg"</Command>
       <AdditionalInputs Condition="'$(Configuration)|$(Platform)'=='Debug|x64'">$(QTDIR)\bin\moc.exe;%(FullPath)</AdditionalInputs>
       <Message Condition="'$(Configuration)|$(Platform)'=='Debug|x64'">Moc%27ing cGraphWidget.h...</Message>
       <Outputs Condition="'$(Configuration)|$(Platform)'=='Debug|x64'">.\GeneratedFiles\$(ConfigurationName)\moc_%(Filename).cpp</Outputs>
-      <Command Condition="'$(Configuration)|$(Platform)'=='Debug|x64'">"$(QTDIR)\bin\moc.exe"  "%(FullPath)" -o ".\GeneratedFiles\$(ConfigurationName)\moc_%(Filename).cpp"  -DUNICODE -DWIN32 -DWIN64 -DQT_DLL -DQT_CORE_LIB -DQT_GUI_LIB -DQT_WIDGETS_LIB -DQT_PRINTSUPPORT_LIB -DQT_SVG_LIB  "-I.\GeneratedFiles" "-I." "-I$(QTDIR)\include" "-I.\GeneratedFiles\$(ConfigurationName)\." "-I$(QTDIR)\include\QtCore" "-I$(QTDIR)\include\QtGui" "-I$(QTDIR)\include\QtWidgets" "-I$(QTDIR)\include\QtPrintSupport" "-I$(QTDIR)\include\QtSvg"</Command>
+      <Command Condition="'$(Configuration)|$(Platform)'=='Debug|x64'">"$(QTDIR)\bin\moc.exe"  "%(FullPath)" -o ".\GeneratedFiles\$(ConfigurationName)\moc_%(Filename).cpp"  -DUNICODE -DWIN32 -DWIN64 -DQT_CORE_LIB -DQT_GUI_LIB -DQT_WIDGETS_LIB -DQT_PRINTSUPPORT_LIB -DQT_SVG_LIB -D%(PreprocessorDefinitions)  "-I.\GeneratedFiles" "-I." "-I$(QTDIR)\include" "-I.\GeneratedFiles\$(ConfigurationName)" "-I$(QTDIR)\include\QtCore" "-I$(QTDIR)\include\QtGui" "-I$(QTDIR)\include\QtWidgets" "-I$(QTDIR)\include\QtPrintSupport" "-I$(QTDIR)\include\QtSvg"</Command>
       <AdditionalInputs Condition="'$(Configuration)|$(Platform)'=='Release|Win32'">$(QTDIR)\bin\moc.exe;%(FullPath)</AdditionalInputs>
       <Message Condition="'$(Configuration)|$(Platform)'=='Release|Win32'">Moc%27ing cGraphWidget.h...</Message>
       <Outputs Condition="'$(Configuration)|$(Platform)'=='Release|Win32'">.\GeneratedFiles\$(ConfigurationName)\moc_%(Filename).cpp</Outputs>
-      <Command Condition="'$(Configuration)|$(Platform)'=='Release|Win32'">"$(QTDIR)\bin\moc.exe"  "%(FullPath)" -o ".\GeneratedFiles\$(ConfigurationName)\moc_%(Filename).cpp"  -DUNICODE -DWIN32 -DWIN64 -DQT_DLL -DQT_NO_DEBUG -DNDEBUG -DQT_CORE_LIB -DQT_GUI_LIB -DQT_WIDGETS_LIB -DQT_PRINTSUPPORT_LIB -DQT_SVG_LIB  "-I.\GeneratedFiles" "-I." "-I$(QTDIR)\include" "-I.\GeneratedFiles\$(ConfigurationName)\." "-I$(QTDIR)\include\QtCore" "-I$(QTDIR)\include\QtGui" "-I$(QTDIR)\include\QtWidgets" "-I$(QTDIR)\include\QtPrintSupport" "-I$(QTDIR)\include\QtSvg"</Command>
+      <Command Condition="'$(Configuration)|$(Platform)'=='Release|Win32'">"$(QTDIR)\bin\moc.exe"  "%(FullPath)" -o ".\GeneratedFiles\$(ConfigurationName)\moc_%(Filename).cpp"  -DUNICODE -DWIN32 -DWIN64 -DQT_NO_DEBUG -DNDEBUG -DQT_CORE_LIB -DQT_GUI_LIB -DQT_WIDGETS_LIB -DQT_PRINTSUPPORT_LIB -DQT_SVG_LIB -D%(PreprocessorDefinitions)  "-I.\GeneratedFiles" "-I." "-I$(QTDIR)\include" "-I.\GeneratedFiles\$(ConfigurationName)" "-I$(QTDIR)\include\QtCore" "-I$(QTDIR)\include\QtGui" "-I$(QTDIR)\include\QtWidgets" "-I$(QTDIR)\include\QtPrintSupport" "-I$(QTDIR)\include\QtSvg"</Command>
       <AdditionalInputs Condition="'$(Configuration)|$(Platform)'=='Release|x64'">$(QTDIR)\bin\moc.exe;%(FullPath)</AdditionalInputs>
       <Message Condition="'$(Configuration)|$(Platform)'=='Release|x64'">Moc%27ing cGraphWidget.h...</Message>
       <Outputs Condition="'$(Configuration)|$(Platform)'=='Release|x64'">.\GeneratedFiles\$(ConfigurationName)\moc_%(Filename).cpp</Outputs>
-      <Command Condition="'$(Configuration)|$(Platform)'=='Release|x64'">"$(QTDIR)\bin\moc.exe"  "%(FullPath)" -o ".\GeneratedFiles\$(ConfigurationName)\moc_%(Filename).cpp"  -DUNICODE -DWIN32 -DWIN64 -DQT_DLL -DQT_NO_DEBUG -DNDEBUG -DQT_CORE_LIB -DQT_GUI_LIB -DQT_WIDGETS_LIB -DQT_PRINTSUPPORT_LIB -DQT_SVG_LIB  "-I." "-I.\GeneratedFiles" "-I.\GeneratedFiles\$(ConfigurationName)\." "-I$(QTDIR)\include" "-I$(QTDIR)\include\QtCore" "-I$(QTDIR)\include\QtGui" "-I$(QTDIR)\include\QtWidgets" "-I$(QTDIR)\include\QtSvg" "-I$(QTDIR)\include\QtPrintSupport" "-IC:\boost_1_57_0" "-IC:\xerces-c-3.1.1\include"</Command>
+      <Command Condition="'$(Configuration)|$(Platform)'=='Release|x64'">"$(QTDIR)\bin\moc.exe"  "%(FullPath)" -o ".\GeneratedFiles\$(ConfigurationName)\moc_%(Filename).cpp"  -DUNICODE -DWIN32 -DWIN64 -DQT_NO_DEBUG -DNDEBUG -DQT_CORE_LIB -DQT_GUI_LIB -DQT_WIDGETS_LIB -DQT_PRINTSUPPORT_LIB -DQT_SVG_LIB -D%(PreprocessorDefinitions)  "-I." "-I.\GeneratedFiles" "-I.\GeneratedFiles\$(ConfigurationName)" "-I$(QTDIR)\include" "-I$(QTDIR)\include\QtCore" "-I$(QTDIR)\include\QtGui" "-I$(QTDIR)\include\QtWidgets" "-I$(QTDIR)\include\QtSvg" "-I$(QTDIR)\include\QtPrintSupport" "-IC:\boost_1_71_0" "-IC:\xerces-c-3.1.1\include"</Command>
     </CustomBuild>
     <CustomBuild Include="gui\cAboutWidget.h">
       <AdditionalInputs Condition="'$(Configuration)|$(Platform)'=='Debug|Win32'">$(QTDIR)\bin\moc.exe;%(FullPath)</AdditionalInputs>
       <Message Condition="'$(Configuration)|$(Platform)'=='Debug|Win32'">Moc%27ing cAboutWidget.h...</Message>
       <Outputs Condition="'$(Configuration)|$(Platform)'=='Debug|Win32'">.\GeneratedFiles\$(ConfigurationName)\moc_%(Filename).cpp</Outputs>
-      <Command Condition="'$(Configuration)|$(Platform)'=='Debug|Win32'">"$(QTDIR)\bin\moc.exe"  "%(FullPath)" -o ".\GeneratedFiles\$(ConfigurationName)\moc_%(Filename).cpp"  -DUNICODE -DWIN32 -DWIN64 -DQT_DLL -DQT_CORE_LIB -DQT_GUI_LIB -DQT_WIDGETS_LIB -DQT_PRINTSUPPORT_LIB -DQT_SVG_LIB  "-I.\GeneratedFiles" "-I." "-I$(QTDIR)\include" "-I.\GeneratedFiles\$(ConfigurationName)\." "-I$(QTDIR)\include\QtCore" "-I$(QTDIR)\include\QtGui" "-I$(QTDIR)\include\QtWidgets" "-I$(QTDIR)\include\QtPrintSupport" "-I$(QTDIR)\include\QtSvg"</Command>
+      <Command Condition="'$(Configuration)|$(Platform)'=='Debug|Win32'">"$(QTDIR)\bin\moc.exe"  "%(FullPath)" -o ".\GeneratedFiles\$(ConfigurationName)\moc_%(Filename).cpp"  -DUNICODE -DWIN32 -DWIN64 -DQT_CORE_LIB -DQT_GUI_LIB -DQT_WIDGETS_LIB -DQT_PRINTSUPPORT_LIB -DQT_SVG_LIB -D%(PreprocessorDefinitions)  "-I.\GeneratedFiles" "-I." "-I$(QTDIR)\include" "-I.\GeneratedFiles\$(ConfigurationName)" "-I$(QTDIR)\include\QtCore" "-I$(QTDIR)\include\QtGui" "-I$(QTDIR)\include\QtWidgets" "-I$(QTDIR)\include\QtPrintSupport" "-I$(QTDIR)\include\QtSvg"</Command>
       <AdditionalInputs Condition="'$(Configuration)|$(Platform)'=='Debug|x64'">$(QTDIR)\bin\moc.exe;%(FullPath)</AdditionalInputs>
       <Message Condition="'$(Configuration)|$(Platform)'=='Debug|x64'">Moc%27ing cAboutWidget.h...</Message>
       <Outputs Condition="'$(Configuration)|$(Platform)'=='Debug|x64'">.\GeneratedFiles\$(ConfigurationName)\moc_%(Filename).cpp</Outputs>
-      <Command Condition="'$(Configuration)|$(Platform)'=='Debug|x64'">"$(QTDIR)\bin\moc.exe"  "%(FullPath)" -o ".\GeneratedFiles\$(ConfigurationName)\moc_%(Filename).cpp"  -DUNICODE -DWIN32 -DWIN64 -DQT_DLL -DQT_CORE_LIB -DQT_GUI_LIB -DQT_WIDGETS_LIB -DQT_PRINTSUPPORT_LIB -DQT_SVG_LIB  "-I.\GeneratedFiles" "-I." "-I$(QTDIR)\include" "-I.\GeneratedFiles\$(ConfigurationName)\." "-I$(QTDIR)\include\QtCore" "-I$(QTDIR)\include\QtGui" "-I$(QTDIR)\include\QtWidgets" "-I$(QTDIR)\include\QtPrintSupport" "-I$(QTDIR)\include\QtSvg"</Command>
+      <Command Condition="'$(Configuration)|$(Platform)'=='Debug|x64'">"$(QTDIR)\bin\moc.exe"  "%(FullPath)" -o ".\GeneratedFiles\$(ConfigurationName)\moc_%(Filename).cpp"  -DUNICODE -DWIN32 -DWIN64 -DQT_CORE_LIB -DQT_GUI_LIB -DQT_WIDGETS_LIB -DQT_PRINTSUPPORT_LIB -DQT_SVG_LIB -D%(PreprocessorDefinitions)  "-I.\GeneratedFiles" "-I." "-I$(QTDIR)\include" "-I.\GeneratedFiles\$(ConfigurationName)" "-I$(QTDIR)\include\QtCore" "-I$(QTDIR)\include\QtGui" "-I$(QTDIR)\include\QtWidgets" "-I$(QTDIR)\include\QtPrintSupport" "-I$(QTDIR)\include\QtSvg"</Command>
       <AdditionalInputs Condition="'$(Configuration)|$(Platform)'=='Release|Win32'">$(QTDIR)\bin\moc.exe;%(FullPath)</AdditionalInputs>
       <Message Condition="'$(Configuration)|$(Platform)'=='Release|Win32'">Moc%27ing cAboutWidget.h...</Message>
       <Outputs Condition="'$(Configuration)|$(Platform)'=='Release|Win32'">.\GeneratedFiles\$(ConfigurationName)\moc_%(Filename).cpp</Outputs>
-      <Command Condition="'$(Configuration)|$(Platform)'=='Release|Win32'">"$(QTDIR)\bin\moc.exe"  "%(FullPath)" -o ".\GeneratedFiles\$(ConfigurationName)\moc_%(Filename).cpp"  -DUNICODE -DWIN32 -DWIN64 -DQT_DLL -DQT_NO_DEBUG -DNDEBUG -DQT_CORE_LIB -DQT_GUI_LIB -DQT_WIDGETS_LIB -DQT_PRINTSUPPORT_LIB -DQT_SVG_LIB  "-I.\GeneratedFiles" "-I." "-I$(QTDIR)\include" "-I.\GeneratedFiles\$(ConfigurationName)\." "-I$(QTDIR)\include\QtCore" "-I$(QTDIR)\include\QtGui" "-I$(QTDIR)\include\QtWidgets" "-I$(QTDIR)\include\QtPrintSupport" "-I$(QTDIR)\include\QtSvg"</Command>
+      <Command Condition="'$(Configuration)|$(Platform)'=='Release|Win32'">"$(QTDIR)\bin\moc.exe"  "%(FullPath)" -o ".\GeneratedFiles\$(ConfigurationName)\moc_%(Filename).cpp"  -DUNICODE -DWIN32 -DWIN64 -DQT_NO_DEBUG -DNDEBUG -DQT_CORE_LIB -DQT_GUI_LIB -DQT_WIDGETS_LIB -DQT_PRINTSUPPORT_LIB -DQT_SVG_LIB -D%(PreprocessorDefinitions)  "-I.\GeneratedFiles" "-I." "-I$(QTDIR)\include" "-I.\GeneratedFiles\$(ConfigurationName)" "-I$(QTDIR)\include\QtCore" "-I$(QTDIR)\include\QtGui" "-I$(QTDIR)\include\QtWidgets" "-I$(QTDIR)\include\QtPrintSupport" "-I$(QTDIR)\include\QtSvg"</Command>
       <AdditionalInputs Condition="'$(Configuration)|$(Platform)'=='Release|x64'">$(QTDIR)\bin\moc.exe;%(FullPath)</AdditionalInputs>
       <Message Condition="'$(Configuration)|$(Platform)'=='Release|x64'">Moc%27ing cAboutWidget.h...</Message>
       <Outputs Condition="'$(Configuration)|$(Platform)'=='Release|x64'">.\GeneratedFiles\$(ConfigurationName)\moc_%(Filename).cpp</Outputs>
-      <Command Condition="'$(Configuration)|$(Platform)'=='Release|x64'">"$(QTDIR)\bin\moc.exe"  "%(FullPath)" -o ".\GeneratedFiles\$(ConfigurationName)\moc_%(Filename).cpp"  -DUNICODE -DWIN32 -DWIN64 -DQT_DLL -DQT_NO_DEBUG -DNDEBUG -DQT_CORE_LIB -DQT_GUI_LIB -DQT_WIDGETS_LIB -DQT_PRINTSUPPORT_LIB -DQT_SVG_LIB  "-I." "-I.\GeneratedFiles" "-I.\GeneratedFiles\$(ConfigurationName)\." "-I$(QTDIR)\include" "-I$(QTDIR)\include\QtCore" "-I$(QTDIR)\include\QtGui" "-I$(QTDIR)\include\QtWidgets" "-I$(QTDIR)\include\QtSvg" "-I$(QTDIR)\include\QtPrintSupport" "-IC:\boost_1_57_0" "-IC:\xerces-c-3.1.1\include"</Command>
+      <Command Condition="'$(Configuration)|$(Platform)'=='Release|x64'">"$(QTDIR)\bin\moc.exe"  "%(FullPath)" -o ".\GeneratedFiles\$(ConfigurationName)\moc_%(Filename).cpp"  -DUNICODE -DWIN32 -DWIN64 -DQT_NO_DEBUG -DNDEBUG -DQT_CORE_LIB -DQT_GUI_LIB -DQT_WIDGETS_LIB -DQT_PRINTSUPPORT_LIB -DQT_SVG_LIB -D%(PreprocessorDefinitions)  "-I." "-I.\GeneratedFiles" "-I.\GeneratedFiles\$(ConfigurationName)" "-I$(QTDIR)\include" "-I$(QTDIR)\include\QtCore" "-I$(QTDIR)\include\QtGui" "-I$(QTDIR)\include\QtWidgets" "-I$(QTDIR)\include\QtSvg" "-I$(QTDIR)\include\QtPrintSupport" "-IC:\boost_1_71_0" "-IC:\xerces-c-3.1.1\include"</Command>
     </CustomBuild>
   </ItemGroup>
   <ItemGroup>
@@ -1332,7 +1333,7 @@
   </ImportGroup>
   <ProjectExtensions>
     <VisualStudio>
-      <UserProperties UicDir=".\GeneratedFiles" MocDir=".\GeneratedFiles\$(ConfigurationName)" MocOptions="" RccDir=".\GeneratedFiles" lupdateOnBuild="0" lupdateOptions="" lreleaseOptions="" Qt5Version_x0020_Win32="msvc2012_64" Qt5Version_x0020_x64="msvc2012_64" />
+      <UserProperties MocDir=".\GeneratedFiles\$(ConfigurationName)" UicDir=".\GeneratedFiles" RccDir=".\GeneratedFiles" lupdateOptions="" lupdateOnBuild="0" lreleaseOptions="" Qt5Version_x0020_Win32="msvc2012_64" Qt5Version_x0020_x64="msvc2017_64" MocOptions="" />
     </VisualStudio>
   </ProjectExtensions>
 </Project>
\ No newline at end of file
diff --git a/CycloBranch/CycloBranch.vcxproj.user b/CycloBranch/CycloBranch.vcxproj.user
index b65447a..6b88773 100644
--- a/CycloBranch/CycloBranch.vcxproj.user
+++ b/CycloBranch/CycloBranch.vcxproj.user
@@ -9,17 +9,17 @@
     <QTDIR>C:\Qt\5.1.1\msvc2012_64\</QTDIR>
   </PropertyGroup>
   <PropertyGroup Condition="'$(Configuration)|$(Platform)'=='Debug|x64'">
-    <QTDIR>C:\Qt\Qt5.2.1\5.2.1\msvc2012_64</QTDIR>
-    <LocalDebuggerEnvironment>PATH=$(QTDIR)\bin%3b"$(QTDIR)\bin%3b$(PATH)</LocalDebuggerEnvironment>
+    <QTDIR>C:\Qt\Qt5.13.0\5.13.0\msvc2017_64</QTDIR>
     <LocalDebuggerCommandArguments>
     </LocalDebuggerCommandArguments>
     <DebuggerFlavor>WindowsLocalDebugger</DebuggerFlavor>
+    <LocalDebuggerEnvironment>PATH=$(QTDIR)\bin%3b"$(QTDIR)\bin%3b$(PATH)</LocalDebuggerEnvironment>
   </PropertyGroup>
   <PropertyGroup Condition="'$(Configuration)|$(Platform)'=='Release|x64'">
-    <QTDIR>C:\Qt\Qt5.2.1\5.2.1\msvc2012_64</QTDIR>
-    <LocalDebuggerEnvironment>PATH=$(QTDIR)\bin%3b%PATH%%3b"$(PATH)</LocalDebuggerEnvironment>
+    <QTDIR>C:\Qt\Qt5.13.0\5.13.0\msvc2017_64</QTDIR>
     <DebuggerFlavor>WindowsLocalDebugger</DebuggerFlavor>
     <LocalDebuggerCommandArguments>
     </LocalDebuggerCommandArguments>
+    <LocalDebuggerEnvironment>PATH=$(QTDIR)\bin%3b%PATH%%3b"$(PATH)</LocalDebuggerEnvironment>
   </PropertyGroup>
 </Project>
\ No newline at end of file
diff --git a/CycloBranch/External/linux/any2mzml.sh b/CycloBranch/External/linux/any2mzml.sh
new file mode 100644
index 0000000..1952322
--- /dev/null
+++ b/CycloBranch/External/linux/any2mzml.sh
@@ -0,0 +1,3 @@
+#!/bin/bash
+name="$@"
+FileConverter -in "$name" -out "$name"".mzML"
diff --git a/CycloBranch/External/linux/correctprofile.sh b/CycloBranch/External/linux/correctprofile.sh
index 1e283e8..d750724 100644
--- a/CycloBranch/External/linux/correctprofile.sh
+++ b/CycloBranch/External/linux/correctprofile.sh
@@ -3,9 +3,9 @@ SAVEIFS=$IFS
 IFS=$',' read name fwhm <<< $@
 IFS=$SAVEIFS
 FileConverter -in "$name"".mgf" -out "$name"".FileConverter.mzML"
-NoiseFilterGaussian -in "$name"".FileConverter.mzML" -out "$name"".NoiseFilterGaussian.mzML" -algorithm:gaussian_width $fwhm
+#NoiseFilterGaussian -in "$name"".FileConverter.mzML" -out "$name"".NoiseFilterGaussian.mzML" -algorithm:gaussian_width $fwhm
 rm "$name"".mzML"
-BaselineFilter -in "$name"".NoiseFilterGaussian.mzML" -out "$name"".mzML"
+BaselineFilter -in "$name"".FileConverter.mzML" -out "$name"".mzML"
 rm "$name"".mgf"
 rm "$name"".FileConverter.mzML"
-rm "$name"".NoiseFilterGaussian.mzML"
+#rm "$name"".NoiseFilterGaussian.mzML"
diff --git a/CycloBranch/External/linux/raw2peaks.sh b/CycloBranch/External/linux/raw2peaks.sh
index 63191e7..5c5aae8 100644
--- a/CycloBranch/External/linux/raw2peaks.sh
+++ b/CycloBranch/External/linux/raw2peaks.sh
@@ -11,14 +11,14 @@ for i in "$name""00"*".mgf"
 do
 echo "Converting the file ""$i"
 FileConverter -in "$i" -out "$i"".FileConverter.mzML"
-NoiseFilterGaussian -in "$i"".FileConverter.mzML" -out "$i"".NoiseFilterGaussian.mzML" -algorithm:gaussian_width $fwhm
-BaselineFilter -in "$i"".NoiseFilterGaussian.mzML" -out "$i"".BaselineFilter.mzML"
+#NoiseFilterGaussian -in "$i"".FileConverter.mzML" -out "$i"".NoiseFilterGaussian.mzML" -algorithm:gaussian_width $fwhm
+BaselineFilter -in "$i"".FileConverter.mzML" -out "$i"".BaselineFilter.mzML"
 PeakPickerHiRes -in "$i"".BaselineFilter.mzML" -out "$i"".PeakPickerHiRes.mzML" -algorithm:ms_levels 1 2 -algorithm:signal_to_noise 4
 FileConverter -in "$i"".PeakPickerHiRes.mzML" -out "$i"".FileConverter2.mgf"
 cat "$i"".FileConverter2.mgf" >> "$name""mgf"
 rm "$i"
 rm "$i"".FileConverter.mzML"
-rm "$i"".NoiseFilterGaussian.mzML"
+#rm "$i"".NoiseFilterGaussian.mzML"
 rm "$i"".BaselineFilter.mzML"
 rm "$i"".PeakPickerHiRes.mzML"
 rm "$i"".FileConverter2.mgf"
diff --git a/CycloBranch/External/macosx/any2mzml.sh b/CycloBranch/External/macosx/any2mzml.sh
new file mode 100644
index 0000000..a6f9d15
--- /dev/null
+++ b/CycloBranch/External/macosx/any2mzml.sh
@@ -0,0 +1,2 @@
+name="$@"
+FileConverter -in "$name" -out "$name"".mzML"
diff --git a/CycloBranch/External/macosx/correctprofile.sh b/CycloBranch/External/macosx/correctprofile.sh
index 23ed9df..2a8f265 100644
--- a/CycloBranch/External/macosx/correctprofile.sh
+++ b/CycloBranch/External/macosx/correctprofile.sh
@@ -1 +1 @@
-SAVEIFS=$IFS
IFS=$',' read name fwhm <<< $@
IFS=$SAVEIFS
FileConverter -in "$name"".mgf" -out "$name"".FileConverter.mzML"
NoiseFilterGaussian -in "$name"".FileConverter.mzML" -out "$name"".NoiseFilterGaussian.mzML" -algorithm:gaussian_width $fwhm
rm "$name"".mzML"
BaselineFilter -in "$name"".NoiseFilterGaussian.mzML" -out "$name"".mzML"
rm "$name"".mgf"
rm "$name"".FileConverter.mzML"
rm "$name"".NoiseFilterGaussian.mzML"
\ No newline at end of file
+SAVEIFS=$IFS
IFS=$',' read name fwhm <<< $@
IFS=$SAVEIFS
FileConverter -in "$name"".mgf" -out "$name"".FileConverter.mzML"
#NoiseFilterGaussian -in "$name"".FileConverter.mzML" -out "$name"".NoiseFilterGaussian.mzML" -algorithm:gaussian_width $fwhm
rm "$name"".mzML"
BaselineFilter -in "$name"".FileConverter.mzML" -out "$name"".mzML"
rm "$name"".mgf"
rm "$name"".FileConverter.mzML"
#rm "$name"".NoiseFilterGaussian.mzML"
\ No newline at end of file
diff --git a/CycloBranch/External/macosx/raw2peaks.sh b/CycloBranch/External/macosx/raw2peaks.sh
index b05156d..9a062ac 100644
--- a/CycloBranch/External/macosx/raw2peaks.sh
+++ b/CycloBranch/External/macosx/raw2peaks.sh
@@ -10,14 +10,14 @@ for i in "$name""00"*".mgf"
 do
 echo "Converting the file ""$i"
 FileConverter -in "$i" -out "$i"".FileConverter.mzML"
-NoiseFilterGaussian -in "$i"".FileConverter.mzML" -out "$i"".NoiseFilterGaussian.mzML" -algorithm:gaussian_width $fwhm
-BaselineFilter -in "$i"".NoiseFilterGaussian.mzML" -out "$i"".BaselineFilter.mzML"
+#NoiseFilterGaussian -in "$i"".FileConverter.mzML" -out "$i"".NoiseFilterGaussian.mzML" -algorithm:gaussian_width $fwhm
+BaselineFilter -in "$i"".FileConverter.mzML" -out "$i"".BaselineFilter.mzML"
 PeakPickerHiRes -in "$i"".BaselineFilter.mzML" -out "$i"".PeakPickerHiRes.mzML" -algorithm:ms_levels 1 2 -algorithm:signal_to_noise 4
 FileConverter -in "$i"".PeakPickerHiRes.mzML" -out "$i"".FileConverter2.mgf"
 cat "$i"".FileConverter2.mgf" >> "$name""mgf"
 rm "$i"
 rm "$i"".FileConverter.mzML"
-rm "$i"".NoiseFilterGaussian.mzML"
+#rm "$i"".NoiseFilterGaussian.mzML"
 rm "$i"".BaselineFilter.mzML"
 rm "$i"".PeakPickerHiRes.mzML"
 rm "$i"".FileConverter2.mgf"
diff --git a/CycloBranch/External/windows/any2mzml.bat b/CycloBranch/External/windows/any2mzml.bat
new file mode 100644
index 0000000..efb6f83
--- /dev/null
+++ b/CycloBranch/External/windows/any2mzml.bat
@@ -0,0 +1,2 @@
+SET PATH=%PATH:C:\Xcalibur\system\programs;=%
+FileConverter.exe -in %1 -out %1.mzML
\ No newline at end of file
diff --git a/CycloBranch/External/windows/baf2mzml.bat b/CycloBranch/External/windows/baf2mzml.bat
new file mode 100644
index 0000000..e22a8bb
--- /dev/null
+++ b/CycloBranch/External/windows/baf2mzml.bat
@@ -0,0 +1,3 @@
+@echo off
+set PATH=%PATH%
+"%programfiles(x86)%\Bruker Daltonik\CompassXport\CompassXport.exe" -mode 2 -a "%~f1" -o "%~f1.mzML" 1>NUL
diff --git a/CycloBranch/External/windows/correctprofile.bat b/CycloBranch/External/windows/correctprofile.bat
index ce03f08..5d7f287 100644
--- a/CycloBranch/External/windows/correctprofile.bat
+++ b/CycloBranch/External/windows/correctprofile.bat
@@ -2,10 +2,10 @@
 SET PATH=%PATH:C:\Xcalibur\system\programs;=%
 
 FileConverter.exe -in "%~f1.mgf" -out "%~f1.FileConverter.mzML" 1>NUL
-NoiseFilterGaussian.exe -in "%~f1.FileConverter.mzML" -out "%~f1.NoiseFilterGaussian.mzML" -algorithm:gaussian_width %2 1>NUL
+rem NoiseFilterGaussian.exe -in "%~f1.FileConverter.mzML" -out "%~f1.NoiseFilterGaussian.mzML" -algorithm:gaussian_width %2 1>NUL
 del "%~f1.mzML" 2>NUL
-BaselineFilter.exe -in "%~f1.NoiseFilterGaussian.mzML" -out "%~f1.mzML" 1>NUL
+BaselineFilter.exe -in "%~f1.FileConverter.mzML" -out "%~f1.mzML" 1>NUL
 
 del "%~f1.mgf" 2>NUL
 del "%~f1.FileConverter.mzML" 2>NUL
-del "%~f1.NoiseFilterGaussian.mzML" 2>NUL
+rem del "%~f1.NoiseFilterGaussian.mzML" 2>NUL
diff --git a/CycloBranch/External/windows/raw2mzml.bat b/CycloBranch/External/windows/raw2mzml.bat
index 6e5813c..fc5b04c 100644
--- a/CycloBranch/External/windows/raw2mzml.bat
+++ b/CycloBranch/External/windows/raw2mzml.bat
@@ -1,2 +1,2 @@
 SET PATH=%PATH%
-msconvert.exe %1 --mzML -o "%~d1%~p1%\"
\ No newline at end of file
+msconvert.exe %1 --mzML --inten64 -o "%~d1%~p1\"
diff --git a/CycloBranch/External/windows/raw2mzmlpeaks.bat b/CycloBranch/External/windows/raw2mzmlpeaks.bat
new file mode 100644
index 0000000..05ddde3
--- /dev/null
+++ b/CycloBranch/External/windows/raw2mzmlpeaks.bat
@@ -0,0 +1,2 @@
+SET PATH=%PATH%
+msconvert.exe %1 --mzML --inten64 --filter "peakPicking vendor msLevel=1-" -o "%~d1%~p1\" --outfile "%~n1_converted.mzML"
\ No newline at end of file
diff --git a/CycloBranch/External/windows/raw2peaks.bat b/CycloBranch/External/windows/raw2peaks.bat
index 145bd7c..850a034 100644
--- a/CycloBranch/External/windows/raw2peaks.bat
+++ b/CycloBranch/External/windows/raw2peaks.bat
@@ -5,14 +5,14 @@ SET PATH=%PATH:C:\Xcalibur\system\programs;=%
 for %%f in ("%~d1%~p1%~n1.00*.mgf") do (
 echo Converting the file %%f
 FileConverter.exe -in "%%f" -out "%%f.FileConverter.mzML" 1>NUL
-NoiseFilterGaussian.exe -in "%%f.FileConverter.mzML" -out "%%f.NoiseFilterGaussian.mzML" -algorithm:gaussian_width %2 1>NUL
-BaselineFilter.exe -in "%%f.NoiseFilterGaussian.mzML" -out "%%f.BaselineFilter.mzML" 1>NUL
+rem NoiseFilterGaussian.exe -in "%%f.FileConverter.mzML" -out "%%f.NoiseFilterGaussian.mzML" -algorithm:gaussian_width %2 1>NUL
+BaselineFilter.exe -in "%%f.FileConverter.mzML" -out "%%f.BaselineFilter.mzML" 1>NUL
 PeakPickerHiRes.exe -in "%%f.BaselineFilter.mzML" -out "%%f.PeakPickerHiRes.mzML" -algorithm:ms_levels 1 2 -algorithm:signal_to_noise 4 1>NUL
 FileConverter.exe -in "%%f.PeakPickerHiRes.mzML" -out "%%f.FileConverter2.mgf" 1>NUL
 (type "%%f.FileConverter2.mgf" 2>NUL) >> "%~1mgf"
 del "%%f" 2>NUL
 del "%%f.FileConverter.mzML" 2>NUL
-del "%%f.NoiseFilterGaussian.mzML" 2>NUL
+rem del "%%f.NoiseFilterGaussian.mzML" 2>NUL
 del "%%f.BaselineFilter.mzML" 2>NUL
 del "%%f.PeakPickerHiRes.mzML" 2>NUL
 del "%%f.FileConverter2.mgf" 2>NUL
diff --git a/CycloBranch/SequenceDatabases/siderophores/709_siderophores_and_secondary_metabolites.txt b/CycloBranch/SequenceDatabases/siderophores/709_siderophores_and_secondary_metabolites.txt
index d812d00..459a04f 100644
--- a/CycloBranch/SequenceDatabases/siderophores/709_siderophores_and_secondary_metabolites.txt
+++ b/CycloBranch/SequenceDatabases/siderophores/709_siderophores_and_secondary_metabolites.txt
@@ -5,15 +5,15 @@ other	Nicotinic acid	C6H5NO2	123.0320284099
 other	Hydroxyquinone	C6H4O3	124.0160439947					
 other	Orcinol	C7H8O2	124.0524295010					
 other	Epoxysuccinic acid	C4H4O5	132.0058732389					
-other	salicylic acid	C7H6O3	138.0316940589					
+other	salicylic acid	C7H6O3	138.0316940589					SB: 73
 other	Quinone	C6H4O4	140.0109586168					
-other	2.3-dihydroxybenzoic acid	C7H6O4	154.0266086810					
-other	3.4-dihydroxybenzoic acid (Protocatechuic acid)	C7H6O4	154.0266086810					
-other	3.5-dihydroxybenzoic acid	C7H6O4	154.0266086810					
+other	2.3-dihydroxybenzoic acid	C7H6O4	154.0266086810					SB: 54
+other	3.4-dihydroxybenzoic acid (Protocatechuic acid)	C7H6O4	154.0266086810					SB: 57
+other	3.5-dihydroxybenzoic acid	C7H6O4	154.0266086810					SB: 202
 other	3.4-dihydroxytoluquinone	C7H6O4	154.0266086810					
 other	Phyllostin	C7H6O4	154.0266086810					
 other	cyclo-(Pro-Gly)	C7H10N2O2	154.0742275756					
-other	Cepabactin	C7H9N1O3	155.0582431604					
+other	Cepabactin	C7H9N1O3	155.0582431604					SB: 72
 other	1.8-dihydroxynaphthalene	C10H8O2	160.0524295010					
 other	Formamide. N-[2-(4-hydroxyphenyl)ethenyl]-	C9H9NO2	163.0633285383					
 other	Phthalic acid	C8H6O4	166.0266086810					
@@ -31,7 +31,7 @@ other	cyclo-(Pro-Ser)	C8H12N2O3	184.0847922619
 other	cyclo-(Ala-trans-4-OH-Pro)	C8H12N2O3	184.0847922619					
 other	Dihydrospinulosin quinol	C8H12O5	188.0684734957					
 other	2-Hydroxyjuglone	C10H6O4	190.0266086810					
-other	Citrate	C6H8O7	192.0270026115					
+other	Citrate	C6H8O7	192.0270026115					SB: 282
 other	1.3.6.8-Naphthalenetetrol	C10H8O4	192.0422587452					
 other	trans-3.4-dihydro-3.4.8-trihydroxynaphthalen-1(2H)-one	C10H10O4	194.0579088094					
 other	cis-3.4-dihydro-3.4.8-trihydroxynaphthalen-1(2H)-one	C10H10O4	194.0579088094					
@@ -40,7 +40,7 @@ other	Anthrone	C14H10O	194.0731649431
 other	Cyclo(L-Pro-L-Pro)	C10H14N2O2	194.1055277040					
 other	1H-Naphtho[2.1-b]pyran-1-one	C13H8O2	196.0524295010					
 other	Pyrrolo[1.2-a]pyrazine-1.4-dione	C10H16N2O2	196.1211777682					
-other	Pyridine-2.6-bis(thiocarboxylic acid)	C7H5N1O2S2	198.9761697899					
+other	Pyridine-2.6-bis(thiocarboxylic acid)	C7H5N1O2S2	198.9761697899					SB: 93
 other	cyclo-(Ser-trans-4-OH-Pro)	C8H12N2O4	200.0797068840					
 other	Spinulosin hydrate	C8H10O6	202.0477380536					
 other	Spinulosin quinol hydrate	C8H12O6	204.0633881178					
@@ -50,45 +50,45 @@ other	Flaviolin	C10H6O5	206.0215233031
 other	Anthraquinone	C14H8O2	208.0524295010					
 other	cyclo-(Gly-Ala)	C10H14N2O3	210.1004423261					
 other	L-prolylhydroxy-L-prolinediketopiperazine	C10H14N2O3	210.1004423261					
-other	itoic acid	C9H9N1O5	211.0480724046					
-other	2.3-dihydroxybenzoylglycine	C9H9N1O5	211.0480724046					
-other	Quinolobactin	C11H9N1O4	219.0531577825					
+other	itoic acid	C9H9N1O5	211.0480724046					SB: 113
+other	2.3-dihydroxybenzoylglycine	C9H9N1O5	211.0480724046					SB: 81
+other	Quinolobactin	C11H9N1O4	219.0531577825					SB: 278
 other	Fumigatin chlorohydrin	C8H9ClO5	220.0138513994					
-other	Aeruginic acid	C10H7N1O3S1	221.0146637862					
+other	Aeruginic acid	C10H7N1O3S1	221.0146637862					SB: 285
 other	Parvulenone	C12H14O4	222.0892089378					
-other	Aminochelin	C11H16N2O3	224.1160923903					
-other	Aspergilic acid	C12H20N2O2	224.1524778966					
-other	Neoaspergillic acid	C12H20N2O2	224.1524778966					
+other	Aminochelin	C11H16N2O3	224.1160923903					SB: 88
+other	Aspergilic acid	C12H20N2O2	224.1524778966					SB: 232
+other	Neoaspergillic acid	C12H20N2O2	224.1524778966					SB: 233
 other	Csypyrone B1	C10H10O6	226.0477380536					
 other	Cyclo(L-leucyl-trans-4-hydroxy-L-proline)	C11H18N2O3	226.1317424545					
 other	Carbonarone A	C13H11NO3	229.0738932246					
 other	Tensidol A	C13H11NO3	229.0738932246					
-other	Siderochelin A	C12H14N2O3	234.1004423261					
-other	Thio-quinolobactin	C11H9N1O3S1	235.0303138504					
+other	Siderochelin A	C12H14N2O3	234.1004423261					SB: 281
+other	Thio-quinolobactin	C11H9N1O3S1	235.0303138504					SB: 94
 other	Siderochelin B	C11H13N3O3	235.0956912992					
-other	Desferrithiocin	C10H10N2O3S1	238.0412128877					
+other	Desferrithiocin	C10H10N2O3S1	238.0412128877					SB: 51
 other	Agroclavin	C16H18N2	238.1469985882					
 other	Csypyrone B2	C11H12O6	240.0633881178					
 other	Festuclavin	C16H20N2	240.1626486524					
-other	2.3-dihydroxybenzoylserine	C10H11N1O6	241.0586370909					
+other	2.3-dihydroxybenzoylserine	C10H11N1O6	241.0586370909					SB: 79
 other	cyclo-(R-Pro-R-Phe)	C14H16N2O2	244.1211777682					
 other	5-demethoxyfumagillol	C15H24O3	252.1725446367					
 other	Csypyrone B3	C12H14O6	254.0790381820					
 other	Fumiquinone A	C12H14O6	254.0790381820					
 other	Elymoclavin	C16H18N2O	254.1419132103					
-other	2.3-dihydroxybenzoylthreonine	C11H13N1O6	255.0742871551					
+other	2.3-dihydroxybenzoylthreonine	C11H13N1O6	255.0742871551					SB: 80
 other	Chanoclavine I	C16H20N2O	256.1575632745					
 other	Fumigaclavine B	C16H20N2O	256.1575632745					
 other	[1.1'-Biphenyl]-4-carboxylic acid. 3.3'-dihydroxy-5.5'-dimethyl	C15H14O4	258.0892089378					
 other	cyclo-(cisOH-D-Pro-L-Phe)	C14H16N2O3	260.1160923903					
 other	Cyclo(L-trans-(4-hydroxyprolinyl)-L-phenylalanine)	C14H16N2O3	260.1160923903					
-other	Cis-fusarinine	C11H20N2O5	260.1372217629					
-other	Trans-fusarinine	C11H20N2O5	260.1372217629					
+other	Cis-fusarinine	C11H20N2O5	260.1372217629					SB: 6
+other	Trans-fusarinine	C11H20N2O5	260.1372217629					SB: 5
 other	cyclo-(R-Phe-S-Ile)	C15H20N2O2	260.1524778966					
 other	Violacerol I	C14H14O5	262.0841235599					
 other	Violacerol II	C14H14O5	262.0841235599					
 other	cyclo-(R-Valr-S-Tyr)	C14H18N2O3	262.1317424545					
-other	pyridoxatin	C15H21N1O3	263.1521435456					
+other	pyridoxatin	C15H21N1O3	263.1521435456					SB: 279
 other	Fumigatin bromohydrin	C8H9BrO5	263.9633253994					
 other	Microperfuranone	C17H14O3	266.0942943157					
 other	emodin	C15H10O5	270.0528234315					
@@ -107,25 +107,25 @@ other	2-Deoxymugeneic acid	C12H20N2O7	304.1270510071
 other	9(10H)-Anthracenone. 2-chloro-1.3.8-trihydroxy-6-(hydroxymethyl)-	C15H11ClO5	306.0295014636					
 other	Endocrocin	C16H10O7	314.0426526757					
 other	Asperthecin	C15H10O8	318.0375672978					
-other	Mugeneic acid	C12H20N2O8	320.1219656292					
-other	Avenic acid	C12H22N2O8	322.1376156934					
-other	Enantio-pyochelin	C14H16N2O3S2	324.0602337703					
-other	Pyochelin	C14H16N2O3S2	324.0602337703					
+other	Mugeneic acid	C12H20N2O8	320.1219656292					SB: 268
+other	Avenic acid	C12H22N2O8	322.1376156934					SB: 82
+other	Enantio-pyochelin	C14H16N2O3S2	324.0602337703					SB: 230
+other	Pyochelin	C14H16N2O3S2	324.0602337703					SB: 38
 other	Sterigmatocystine	C18H12O6	324.0633881178					
 other	terezine D	C19H23N3O2	325.1790269981					
 other	gliotoxin	C13H14N2O4S2	326.0394983282					
 other	Bis-N-norgliovictin	C14H18N2O3S2	326.0758838345					
 other	Bisdechlorogeodin	C17H14O7	330.0739528041					
-other	Pseudomonine	C16H18N4O4	330.1328050870					
+other	Pseudomonine	C16H18N4O4	330.1328050870					SB: 92
 other	Asperfuranone	C19H24O5	332.1623738809					
 other	3-hydroxymugeneic acid	C12H20N2O9	336.1168802513					
-other	Thiazostatin	C15H18N2O3S2	338.0758838345					
+other	Thiazostatin	C15H18N2O3S2	338.0758838345					SB: 283
 other	Bis(2-hydroxy-3-tert.butyl-5-methylphenyl)methane	C23H32O2	340.2402302714					
 other	Trypacidin	C18H16O7	344.0896028683					
-other	Rhodotorulic acid	C14H24N4O6	344.1695845238					
+other	Rhodotorulic acid	C14H24N4O6	344.1695845238					SB: 69
 other	m-Anisic acid	C18H18O7	346.1052529325					
-other	Acinetobactin	C16H18N4O5	346.1277197091					
-other	Anguibactin	C15H16N4O4S1	348.0892257128					
+other	Acinetobactin	C16H18N4O5	346.1277197091					SB: 47
+other	Anguibactin	C15H16N4O4S1	348.0892257128					SB: 74
 other	Demethoxyfumitremorgin C	C21H23N3O2	349.1790269981					
 other	Tryptostatin B	C21H25N3O2	351.1946770623					
 other	Didehydrobisdethiobis(methylthio)gliotoxin	C15H18N2O4S2	354.0707984566					
@@ -137,11 +137,11 @@ other	fumiquinazolines G	C21H18N4O2	358.1429758428
 other	Asperfumoid	C18H17NO7	359.1005019056					
 other	Spirotryprostatin B	C21H21N3O3	363.1582915560					
 other	Fumigaclavine C	C23H30N2O2	366.2307282176					
-other	Chrysobactin	C16H23N3O7	369.1536001086					
+other	Chrysobactin	C16H23N3O7	369.1536001086					SB: 90
 other	Azaspirene	C21H23NO5	369.1576228540					
-other	Putrebactin	C16H28N4O6	372.2008846522					
+other	Putrebactin	C16H28N4O6	372.2008846522					SB: 63
 other	Asperfumin	C19H20O8	376.1158176188					
-other	Rhizobactin	C15H27N3O8	377.1798148591					
+other	Rhizobactin	C15H27N3O8	377.1798148591					SB: 102
 other	Cyclotryprostatine D	C21H21N3O4	379.1532061781					
 other	fumitremorgin C	C22H25N3O3	379.1895916844					
 other	Cyclotryprostatine C	C21H23N3O4	381.1688562423					
@@ -156,43 +156,42 @@ other	Spirotryprostatin A	C22H25N3O4	395.1845063065
 other	F 9775A	C21H16O8	396.0845174904					
 other	F 9775B	C21H16O8	396.0845174904					
 other	Ergosterol	C28H44O	396.3392160345					
-other	Vanchrobactin	C16H23N5O7	397.1597481190					
+other	Vanchrobactin	C16H23N5O7	397.1597481190					SB: 118
 other	24S-Methylcholesta-5.22-dien-3-ol; 4.22-Ergostadien-3-ol	C28H46O	398.3548660987					
 other	Aspernidine A	C24H33NO4	399.2409585529					
-other	Bisucaberin	C18H32N4O6	400.2321847806					
+other	Bisucaberin	C18H32N4O6	400.2321847806					SB: 64
 other	Sphingofungin F	C21H39NO6	401.2777379897					
 other	tryptoquivaline F	C22H18N4O4	402.1328050870					
 other	fumitremorgin J (tryptoquivaline J)	C22H18N4O4	402.1328050870					
 other	tryptoquivaline O	C22H18N4O4	402.1328050870					
-other	Schizokinen A	C16H26N4O8	402.1750638322					
+other	Schizokinen A	C16H26N4O8	402.1750638322					SB: 105
 other	Aspernidine E	C24H34O5	402.2406242019					
-other	Salmochelin SX (Pacifarinic acid)	C16H21N1O11	403.1114605224					
+other	Salmochelin SX (Pacifarinic acid)	C16H21N1O11	403.1114605224					SB: 241
 other	Myxochelin B	C20H25N3O6	403.1743355507					
-other	Myxochelin A	C20H24N2O7	404.1583511355					
-other	Alcaligin	C16H28N4O8	404.1907138964					
-other	N-deoxyschizokinen	C16H28N4O8	404.1907138964					
+other	Myxochelin A	C20H24N2O7	404.1583511355					SB: 293
+other	Alcaligin	C16H28N4O8	404.1907138964					SB: 53
+other	N-deoxyschizokinen	C16H28N4O8	404.1907138964					SB: 286
 other	Shamixanthone	C25H26O5	406.1780239451					
 other	Emericellin	C25H28O5	408.1936740093					
 other	Orlandin	C22H18O8	410.1001675546					
-other	Benarthin	C17H25N5O7	411.1753981832					
+other	Benarthin	C17H25N5O7	411.1753981832					SB: 263
 other	Verruculogen TR 3	C22H25N3O5	411.1794209286					
 other	Cyclotryprostatine A	C22H25N3O5	411.1794209286					
 other	Synerazol	C22H23NO7	413.1474520982					
 other	Aspernidine C	C25H35NO4	413.2566086171					
-other	Serratiochelin	C20H21N3O7	415.1379500444					
+other	Serratiochelin	C20H21N3O7	415.1379500444					SB: 288
 other	Fusarin Y	C22H25NO7	415.1631021624					
 other	-12-hydroxyverruculogen TR-2	C21H25N3O6	415.1743355507					
 other	Fusarin A	C23H29NO6	415.1994876687					
 other	Pseurotin F2	C21H23NO8	417.1423667203					
 other	Pseurotin F2	C21H23NO8	417.1423667203					
-other	Pistillarin	C21H27N3O6	417.1899856149					
+other	Pistillarin	C21H27N3O6	417.1899856149					SB: 85
 other	Sphingofungin E	C21H39NO7	417.2726526118					
 other	Tryptoquivaline H	C22H18N4O5	418.1277197091					
 other	Tryptoquivaline E	C22H18N4O5	418.1277197091					
-other	Azotochelin	C20H22N2O8	418.1376156934					
+other	Azotochelin	C20H22N2O8	418.1376156934					SB: 87
 other	Bisucaberin B	C18H34N4O7	418.2427494669					
-other	Schizokinen	C16H28N4O9	420.1856285185					
-other	Schizokinen	C16H28N4O9	420.1856285185					
+other	Schizokinen	C16H28N4O9	420.1856285185					SB: 104
 other	Norrhizoferrin	C15H22N2O12	422.1172741818					
 other	Demethylkotanin	C23H20O8	424.1158176188					
 other	Cyclotryprostatine B	C23H27N3O5	425.1950709928					
@@ -200,7 +199,7 @@ other	Protostadienol	C30H50O	426.3861662271
 other	cyclo-(Pro-trans-4-OH-Pro)	C22H25N3O6	427.1743355507					
 other	Ergosterol peroxide	C28H44O3	428.3290452787					
 other	2-Azaspiro[4.4]non-7-ene-1.6-dione. 3-benzoyl-8-(1.2-dihydroxy-5-oxo-3-hexenyl)-3.4-dihydroxy-7-methyl-. [3S-[3.4.5(1S*.2R*.3E)]]- (9CI)	C22H23NO8	429.1423667203					
-other	Serratiochelins A	C21H23N3O7	429.1536001086					
+other	Serratiochelins A	C21H23N3O7	429.1536001086					SB: 300
 other	verruculogen TR-2	C22H27N3O6	429.1899856149					
 other	pseurotin A	C22H25NO8	431.1580167845					
 other	pseurotin A1	C22H25NO8	431.1580167845					
@@ -212,10 +211,10 @@ other	Sphingofungin D	C22H41NO7	431.2883026760
 other	Sphingofungin A	C21H41N3O6	431.2995360643					
 other	Tryptoquivaline L	C23H20N4O5	432.1433697733					
 other	Tryptoquivaline G	C23H20N4O5	432.1433697733					
-other	Vibrioferrin	C16H22N2O12	434.1172741818					
-other	rhizoferrin	C16H24N2O12	436.1329242460					
-other	(S.S) enantio Rhizoferrin	C16H24N2O12	436.1329242460					
-other	Heterobactin B	C19H27N5O7	437.1910482474					
+other	Vibrioferrin	C16H22N2O12	434.1172741818					SB: 201
+other	rhizoferrin	C16H24N2O12	436.1329242460					SB: 65
+other	(S.S) enantio Rhizoferrin	C16H24N2O12	436.1329242460					SB: 86
+other	Heterobactin B	C19H27N5O7	437.1910482474					SB: 205
 other	Kotanin	C24H22O8	438.1314676830					
 other	fumiquinazolines D	C24H21N5O4	443.1593541885					
 other	Fumiquinazoline C	C24H21N5O4	443.1593541885					
@@ -227,11 +226,11 @@ other	fumiquinazolines A	C24H23N5O4	445.1750042527
 other	Fumiquinazoline B	C24H23N5O4	445.1750042527					
 other	Pseurotin B	C22H25NO9	447.1529314066					
 other	Pseurotin C	C22H25NO9	447.1529314066					
-other	Serratiochelins B	C21H25N3O8	447.1641647949					
-other	Serratiochelins C	C21H25N3O8	447.1641647949					
+other	Serratiochelins B	C21H25N3O8	447.1641647949					SB: 299
+other	Serratiochelins C	C21H25N3O8	447.1641647949					SB: 298
 other	Fusarin X	C23H29NO8	447.1893169129					
 other	Fusarin X	C23H29NO8	447.1893169129					
-other	Staphyloferrin B	C16H24N4O11	448.1441576343					
+other	Staphyloferrin B	C16H24N4O11	448.1441576343					SB: 43
 other	2-Oxorhizoferrin	C16H22N2O13	450.1121888039					
 other	Homorhizoferrin	C17H26N2O12	450.1485743102					
 other	Pyripyropene E	C27H33NO5	451.2358731750					
@@ -239,7 +238,7 @@ other	Oxahomorhizoferrin	C16H24N2O13	452.1278388681
 other	Dehydroaustinol	C25H28O8	456.1784178756					
 other	Austinol	C25H30O8	458.1940679398					
 other	Fumagillin	C26H34O7	458.2304534461					
-other	Desferrioxamine H	C20H36N4O8	460.2533141532					
+other	Desferrioxamine H	C20H36N4O8	460.2533141532					SB: 116
 other	3-hydroxyfumiquinazoline A	C24H23N5O5	461.1699188748					
 other	2-Methylhomorhizoferrin	C18H28N2O12	464.1642243744					
 other	Pyripyropene F	C28H35NO5	465.2515232392					
@@ -247,180 +246,179 @@ other	Pyripyropene G	C27H33NO6	467.2307877971
 other	Tryptoquivaline N	C26H24N4O5	472.1746699017					
 other	Fumiquinazoline E	C25H25N5O5	475.1855689390					
 other	Fumagiringillin	C26H36O8	476.2410181324					
-other	Arthrobactin	C20H36N4O9	476.2482287753					
+other	Arthrobactin	C20H36N4O9	476.2482287753					SB: 76
 other	Fumitremorgin B	C27H33N3O5	479.2420211854					
-other	Staphyloferrin A	C17H24N2O14	480.1227534902					
-other	Yersiniabactin	C21H27N3O4S3	481.1163684407					
+other	Staphyloferrin A	C17H24N2O14	480.1227534902					SB: 8
+other	Yersiniabactin	C21H27N3O4S3	481.1163684407					SB: 60
 other	Pyripyropene H	C28H35NO6	481.2464378613					
-other	Dimerumic acid	C22H36N4O8	484.2533141532					
+other	Dimerumic acid	C22H36N4O8	484.2533141532					SB: 3
 other	Pseudomonic acid C	C26H44O8	484.3036183892					
 other	Cepaciachelin	C24H32N4O7	488.2270994027					
 other	Terrequinone A	C32H30N2O3	490.2256428397					
-other	Corynebactin	C18H26N2O14	494.1384035544					
+other	Corynebactin	C18H26N2O14	494.1384035544					SB: 296
 other	Pseudomonic acid A	C26H44O9	500.2985330113					
 other	Tryptoquivaline I	C27H26N4O6	502.1852345880					
-other	Fusarinine A	C22H38N4O9	502.2638788395					
-other	Snychobactin A	C22H40N4O9	504.2795289037					
+other	Fusarinine A	C22H38N4O9	502.2638788395					SB: 306
+other	Synechobactin C	C22H40N4O9	504.2795289037					SB: 272
 other	Pyripyropene O	C29H35NO7	509.2413524834					
 other	verruculogen	C27H33N3O7	511.2318504296					
 other	Pseudomonic acid B	C26H44O10	516.2934476334					
 other	Pyripyropene P	C30H37NO7	523.2570025476					
 other	Pyripyropene R	C30H37NO7	523.2570025476					
 other	Helvolinic acid	C31H42O7	526.2930537029					
-other	Rhizobactin 1021	C24H42N4O9	530.2951789679					
+other	Rhizobactin 1021	C24H42N4O9	530.2951789679					SB: 103
 other	Tryptoquivaline D	C28H28N4O7	532.1957992743					
 other	tryptoquivaline D	C28H28N4O7	532.1957992743					
 other	Tryptoquivaline M	C28H28N4O7	532.1957992743					
 other	Norisotryptoquivaline	C28H28N4O7	532.1957992743					
-other	Snychobactin B	C24H44N4O9	532.3108290321					
-other	Desferrioxamine A2	C23H44N6O8	532.3220624204					
-other	Neurosporin	C40H58	538.4538518618					
+other	Synechobactin B	C24H44N4O9	532.3108290321					SB: 271
+other	Desferrioxamine A2	C23H44N6O8	532.3220624204					SB: 107
 other	Pyripyropene Q	C30H37NO8	539.2519171697					
 other	tryptoquivaline C	C29H30N4O7	546.2114493385					
 other	Isotryptoquivaline	C29H30N4O7	546.2114493385					
-other	Desferrioxamine A1	C24H46N6O8	546.3377124846					
+other	Desferrioxamine A1	C24H46N6O8	546.3377124846					SB: 106
 other	Micacocidin P2	C26H35N3O4S3	549.1789686975					
 other	Micacocidin P1	C26H37N3O4S3	551.1946187617					
 other	Pyripyropene N	C31H39NO8	553.2675672339					
-other	Desferrioxamine X2	C24H42N6O9	558.3013269783					
-other	Snychobactin C	C26H48N4O9	560.3421291605					
-other	Desferrioxamine B	C25H48N6O8	560.3533625488					
+other	Desferrioxamine X2	C24H42N6O9	558.3013269783					SB: 128
+other	Synechobactin A	C26H48N4O9	560.3421291605					SB: 270
+other	Desferrioxamine B	C25H48N6O8	560.3533625488					SB: 45
 other	Micacocidin P3	C27H37N3O4S3	563.1946187617					
-other	Aerobactin	C22H36N4O13	564.2278872637					
-other	Micacocidin	C27H39N3O4S3	565.2102688259					
-other	Coelichelin	C21H39N7O11	565.2707551314					
+other	Aerobactin	C22H36N4O13	564.2278872637					SB: 70
+other	Micacocidin	C27H39N3O4S3	565.2102688259					SB: 287
+other	Coelichelin	C21H39N7O11	565.2707551314					SB: 156
 other	helvolic acid	C33H44O8	568.3036183892					
 other	Acetoxyverruculogen	C29H35N3O9	569.2373297380					
 other	29-Nordammara-1.17(20).24-trien-21-oic acid. 6.16-bis(acetyloxy)-3-hydroxy-7-oxo-. (4.6.8.9.13.14.16.17Z)- (9CI)	C33H46O8	570.3192684534					
-other	Desferrioxamine X1	C25H44N6O9	572.3169770425					
-other	Nocardia heterobactin (JBIR-16)	C26H31N5O10	573.2070922421					
+other	Desferrioxamine X1	C25H44N6O9	572.3169770425					SB: 126
+other	Nocardia heterobactin (JBIR-16)	C26H31N5O10	573.2070922421					SB: 206
 other	Tryptoquivaline M acetate	C30H30N4O8	574.2063639606					
 other	Demethyltryptoquivaline A	C30H30N4O8	574.2063639606					
 other	Desferrioxamine N	C26H50N6O8	574.3690126130					
-other	Foroxymithine	C22H37N7O11	575.2551050672					
+other	Foroxymithine	C22H37N7O11	575.2551050672					SB: 231
 other	Micacocidin P5	C28H39N3O4S3	577.2102688259					
 other	Micacocidin P4	C28H41N3O4S3	579.2259188901					
 other	Fumitremorgin A	C32H41N3O7	579.2944506864					
 other	Pyripyropene M	C32H39NO9	581.2624818560					
 other	Pyripyropene A	C31H37NO10	583.2417464139					
-other	Acinetoferrin	C28H48N4O9	584.3421291605					
+other	Acinetoferrin	C28H48N4O9	584.3421291605					SB: 46
 other	Micacocidin P6	C26H36ClN3O4S3	585.1556467296					
-other	Desferrioxamine D2	C26H46N6O9	586.3326271067					
-other	Achromobactin	C22H29N3O16	591.1547819001					
-other	Maduraferrin	C26H37N7O9	591.2652758230					
-other	Madurastatin C1	C26H37N7O9	591.2652758230					
-other	Nigribactin	C30H32N4O9	592.2169286469					
+other	Desferrioxamine D2	C26H46N6O9	586.3326271067					SB: 110
+other	Achromobactin	C22H29N3O16	591.1547819001					SB: 91
+other	Maduraferrin	C26H37N7O9	591.2652758230					SB: 305
+other	Madurastatin C1	C26H37N7O9	591.2652758230					SB: 269
+other	Nigribactin	C30H32N4O9	592.2169286469					SB: 312
 other	Pyripyropene B	C32H39NO10	597.2573964781					
 other	Pyripyropene C	C32H39NO10	597.2573964781					
 other	Pyripyropene D	C32H39NO10	597.2573964781					
-other	Desferrioxamine E	C27H48N6O9	600.3482771709					
+other	Heterobactin A	C27H30N6O10	598.2023412152					SB: 204
+other	Desferrioxamine E	C27H48N6O9	600.3482771709					SB: 49
 other	Desferrioxamine Et1	C26H46N6O10	602.3275417288					
-other	Desferrioxamine D1	C27H50N6O9	602.3639272351					
-other	Erythrochelin	C24H41N7O11	603.2864051956					
+other	Desferrioxamine D1	C27H50N6O9	602.3639272351					SB: 109
+other	Erythrochelin	C24H41N7O11	603.2864051956					SB: 190
 other	Nidulanin	C34H45N5O5	603.3420695810					
-other	Mirubactin	C26H32N6O11	604.2129059015					
+other	Mirubactin	C26H32N6O11	604.2129059015					SB: 297
 other	Desferrioxamine Et2	C25H44N6O11	604.3068062867					
-other	Desferrioxamine G2A	C26H48N6O10	604.3431917930					
-other	Desferrioxamine G2B	C26H48N6O10	604.3431917930					
-other	Desferrioxamine G2C	C26H48N6O10	604.3431917930					
+other	Desferrioxamine G2A	C26H48N6O10	604.3431917930					SB: 112
+other	Desferrioxamine G2B	C26H48N6O10	604.3431917930					SB: 114
+other	Desferrioxamine G2C	C26H48N6O10	604.3431917930					SB: 115
 other	Desferrioxamine Et3	C24H42N6O12	606.2860708446					
-other	Exochelin MS	C23H44N8O11	608.3129542971					
+other	Exochelin MS	C23H44N8O11	608.3129542971					SB: 173
 other	Emericellamide A	C31H55N5O7	609.4101491462					
 other	Pyripyropene J	C33H41NO10	611.2730465423					
 other	Pyripyropene K	C33H41NO10	611.2730465423					
 other	Pyripyropene L	C33H41NO10	611.2730465423					
-other	Desferrioxamine X3	C28H50N6O9	614.3639272351					
-other	Heterobactin A	C27H33N7O10	615.2288903167					
+other	Desferrioxamine X3	C28H50N6O9	614.3639272351					SB: 129
 other	Desferrioxamine P1	C26H45N7O10	615.3227907019					
 other	Desferrioxamine Te1	C26H46N6O9S1	618.3046977967					
-other	Desferrioxamine G1	C27H50N6O10	618.3588418572					
-other	Parabactin	C32H36N4O9	620.2482287753					
-other	Fluvibactin	C31H34N4O10	622.2274933332					
-other	Protochelin	C31H36N4O10	624.2431433974					
+other	Desferrioxamine G1	C27H50N6O10	618.3588418572					SB: 50
+other	Parabactin	C32H36N4O9	620.2482287753					SB: 179
+other	Fluvibactin	C31H34N4O10	622.2274933332					SB: 177
+other	Protochelin	C31H36N4O10	624.2431433974					SB: 89
 other	Pyripyropene I	C34H43NO10	625.2886966065					
-other	Salmochelin S1	C26H30N2O16	626.1595329270					
-other	Neocoprogen II	C27H44N6O11	628.3068062867					
-other	Desferrioxamine X4	C29H52N6O9	628.3795772993					
+other	Salmochelin S1	C26H30N2O16	626.1595329270					SB: 242
+other	Neocoprogen II	C27H44N6O11	628.3068062867					SB: 153
+other	Desferrioxamine X4	C29H52N6O9	628.3795772993					SB: 130
 other	Ergosteryl palmitate	C44H74O2	634.5688816196					
-other	Agrobactin	C32H36N4O10	636.2431433974					
+other	Agrobactin	C32H36N4O10	636.2431433974					SB: 176
 other	Desferrioxamine Te2	C25H44N6O9S2	636.2611184225					
-other	Acyl-desferrioxamine 1	C31H52N6O8	636.3846626772					
-other	Parabactin A	C32H38N4O10	638.2587934616					
+other	Acyl-desferrioxamine 1	C31H52N6O8	636.3846626772					SB: 213
+other	Parabactin A	C32H38N4O10	638.2587934616					SB: 180
 other	Desferrioxamine Te3	C24H42N6O9S3	654.2175390483					
-other	Agrobactin A	C32H38N4O11	654.2537080837					
-other	Acyl-desferrioxamine 3	C32H62N6O8	658.4629129982					
-other	Enterobactin	C30H27N3O15	669.1442172138					
-other	Porocentrin	C39H60O9	672.4237335249					
-other	Vulnibactin	C35H39N5O9	673.2747778768					
-other	Acyl-desferrioxamine 2	C33H54N6O9	678.3952273635					
+other	Agrobactin A	C32H38N4O11	654.2537080837					SB: 178
+other	Acyl-desferrioxamine 3	C32H62N6O8	658.4629129982					SB: 221
+other	Enterobactin	C30H27N3O15	669.1442172138					SB: 48
+other	Porocentrin	C39H60O9	672.4237335249					SB: 196
+other	Vulnibactin	C35H39N5O9	673.2747778768					SB: 181
+other	Acyl-desferrioxamine 2	C33H54N6O9	678.3952273635					SB: 219
 other	Ornibactin C4	C26H48N8O13	680.3340836697					
-other	Exochelin MN	C28H49N11O9	683.3714722290					
-other	Dimethylneocoprogen I	C31H52N6O11	684.3694065435					
-other	Dimethyltriornicin	C31H52N6O11	684.3694065435					
+other	Exochelin MN	C28H49N11O9	683.3714722290					SB: 71
+other	Dimethylneocoprogen I	C31H52N6O11	684.3694065435					SB: 155
+other	Dimethyltriornicin	C31H52N6O11	684.3694065435					SB: 158
 other	Dimethylisoneocoprogen I	C31H52N6O11	684.3694065435					
-other	Acyl-desferrioxamine 4	C34H66N6O8	686.4942131266					
-other	Ferrichrome	C27H45N9O12	687.3187679565					
+other	Acyl-desferrioxamine 4	C34H66N6O8	686.4942131266					SB: 223
+other	Ferrichrome	C27H45N9O12	687.3187679565					SB: 41
 other	Carboxymycobactin C2	C32H43N5O12	689.2908218715					
 other	Carboxymycobactin 3 C1	C32H45N5O12	691.3064719357					
-other	Amonabactin P693	C35H43N5O10	693.3009926273					
+other	Amonabactin P693	C35H43N5O10	693.3009926273					SB: 292
 other	Heterobactin S1	C27H33N7O13S	695.1857048730					
 other	Heterobactin S2	C27H33N7O13S	695.1857048730					
-other	isoneocoprogen I	C31H50N6O12	698.3486711014					
-other	isotriornicin	C31H50N6O12	698.3486711014					
-other	Neocoprogen I	C31H50N6O12	698.3486711014					
-other	Triornicin	C31H50N6O12	698.3486711014					
-other	Acyl-desferrioxamine 5	C34H64N6O9	700.4734776845					
-other	Ferrichrome C	C28H47N9O12	701.3344180207					
+other	isoneocoprogen I	C31H50N6O12	698.3486711014					SB: 149
+other	isotriornicin	C31H50N6O12	698.3486711014					SB: 151
+other	Neocoprogen I	C31H50N6O12	698.3486711014					SB: 151
+other	Triornicin	C31H50N6O12	698.3486711014					SB: 149
+other	Acyl-desferrioxamine 5	C34H64N6O9	700.4734776845					SB: 225
+other	Ferrichrome C	C28H47N9O12	701.3344180207					SB: 131
 other	Carboxymycobactin C3	C33H45N5O12	703.3064719357					
-other	Vibriobactin	C35H39N5O11	705.2646071210					
+other	Vibriobactin	C35H39N5O11	705.2646071210					SB: 52
 other	Carboxymycobactin 3 C2	C33H47N5O12	705.3221219999					
-other	Tsukubachelin	C27H49N9O13	707.3449827070					
+other	Tsukubachelin	C27H49N9O13	707.3449827070					SB: 227
 other	Ornibactin C6	C28H52N8O13	708.3653837981					
-other	Hydroxyisoneocoprogen I	C31H50N6O13	714.3435857235					
-other	Hydroxyneocoprogen I	C31H50N6O13	714.3435857235					
-other	Sake colorant A	C29H49N9O12	715.3500680849					
+other	Hydroxyisoneocoprogen I	C31H50N6O13	714.3435857235					SB: 161
+other	Hydroxyneocoprogen I	C31H50N6O13	714.3435857235					SB: 160
+other	Sake colorant A	C29H49N9O12	715.3500680849					SB: 132
 other	Mycobactin S C9	C36H53N5O10	715.3792429483					
-other	Desferrioxamine T8	C30H52N8O12	716.3704691760					
+other	Desferrioxamine T8	C30H52N8O12	716.3704691760					SB: 125
 other	Carboxymycobactin C4	C34H47N5O12	717.3221219999					
-other	Ferricrocin	C28H47N9O13	717.3293326428					
-other	Petrobactin	C34H50N6O11	718.3537564793					
+other	Ferricrocin	C28H47N9O13	717.3293326428					SB: 40
+other	Petrobactin	C34H50N6O11	718.3537564793					SB: 67
 other	Carboxymycobactin 3 C3	C34H49N5O12	719.3377720641					
 other	Carboxymycobactin 4 C2	C34H49N5O12	719.3377720641					
-other	Dichrysobactin	C32H44N6O13	720.2966355309					
+other	Dichrysobactin	C32H44N6O13	720.2966355309					SB: 218
 other	Progenin II	C39H62O12	722.4241274554					
-other	Coprogen B	C33H54N6O12	726.3799712298					
-other	Fusarinine C (cyclic fusigen)	C33H54N6O12	726.3799712298					
-other	Des(diserylglycyl)ferrirhodin	C33H56N6O12	728.3956212940					
+other	Coprogen B	C33H54N6O12	726.3799712298					SB: 147
+other	Fusarinine C (cyclic fusigen)	C33H54N6O12	726.3799712298					SB: 20
+other	Des(diserylglycyl)ferrirhodin	C33H56N6O12	728.3956212940					SB: 99
 other	Mycobactin F C9	C37H55N5O10	729.3948930125					
 other	Mycobactin S C10	C37H55N5O10	729.3948930125					
 other	Carboxymycobactin C5	C35H49N5O12	731.3377720641					
 other	Carboxymycobactin 1 C2	C35H49N5O12	731.3377720641					
-other	Amonabactin T732	C37H44N6O10	732.3118916646					
+other	Amonabactin T732	C37H44N6O10	732.3118916646					SB: 291
 other	Carboxymycobactin 3 C4	C35H51N5O12	733.3534221283					
 other	Carboxymycobactin 4 C3	C35H51N5O12	733.3534221283					
 other	Tsukubachelin B	C29H54N10O12	734.3922672506					
-other	Amycolachrom	C28H49N9O14	735.3398973291					
+other	Amycolachrom	C28H49N9O14	735.3398973291					SB: 294
 other	Ornibactin C8	C30H56N8O13	736.3966839265					
-other	Amychelin	C30H42N8O14	738.2820480992					
-other	Nannochelin C	C36H44N4O13	740.2904875205					
-other	2-N-methylcoprogen B	C34H56N6O12	740.3956212940					
+other	Amychelin	C30H42N8O14	738.2820480992					SB: 303
+other	Nannochelin C	C36H44N4O13	740.2904875205					SB: 236
+other	2-N-methylcoprogen B	C34H56N6O12	740.3956212940					SB: 7
 other	Formobactin	C38H57N5O10	743.4105430767					
 other	Mycobactin F C10	C38H57N5O10	743.4105430767					
 other	Mycobactin S C11	C38H57N5O10	743.4105430767					
 other	Mycobactin NA (Nocobactin) C9	C38H57N5O10	743.4105430767					
-other	Tetraglycine ferrichrome	C29H48N10O13	744.3402316801					
+other	Tetraglycine ferrichrome	C29H48N10O13	744.3402316801					SB: 141
 other	Tetraglycyl-ferrichrome	C29H48N10O13	744.3402316801					
-other	Fusarinine B	C33H56N6O13	744.3905359161					
-other	Linear fusigen	C33H56N6O13	744.3905359161					
+other	Fusarinine B	C33H56N6O13	744.3905359161					SB: 142
+other	Linear fusigen	C33H56N6O13	744.3905359161					SB: 197
 other	Carboxymycobactin C6	C36H51N5O12	745.3534221283					
 other	Carboxymycobactin 1 C3	C36H51N5O12	745.3534221283					
 other	Carboxymycobactin 2 C2	C36H51N5O12	745.3534221283					
-other	Ferrichrysin	C29H49N9O14	747.3398973291					
+other	Ferrichrysin	C29H49N9O14	747.3398973291					SB: 42
 other	Carboxymycobactin 3 C5	C36H53N5O12	747.3690721925					
 other	Carboxymycobactin 4 C4	C36H53N5O12	747.3690721925					
-other	Amonabactin P750	C37H46N6O11	750.3224563509					
-other	Nannochelin B	C37H46N4O13	754.3061375847					
-other	Dimethylcoprogen	C35H58N6O12	754.4112713582					
+other	Amonabactin P750	C37H46N6O11	750.3224563509					SB: 84
+other	Nannochelin B	C37H46N4O13	754.3061375847					SB: 235
+other	Dimethylcoprogen	C35H58N6O12	754.4112713582					SB: 154
 other	Ochrobactin A	C36H60N4O13	756.4156880341					
 other	Mycobactin F C11	C39H59N5O10	757.4261931409					
 other	Mycobactin S C12	C39H59N5O10	757.4261931409					
@@ -429,52 +427,53 @@ other	Ochrobactin B	C36H62N4O13	758.4313380983
 other	Carboxymycobactin C7	C37H53N5O12	759.3690721925					
 other	Carboxymycobactin 1C4	C37H53N5O12	759.3690721925					
 other	Carboxymycobactin 2 C3	C37H53N5O12	759.3690721925					
-other	Anacheline-1	C35H49N6O13	761.3357606914					
-other	Anacheline-2	C35H49N6O13	761.3357606914					
+other	Anacheline-1	C35H48N6O13	760.3279356593					SB: 274
+other	Anacheline-2	C35H48N6O13	760.3279356593					SB: 275
 other	Carboxymycobactin 3 C6	C37H55N5O12	761.3847222567					
 other	Carboxymycobactin 4 C5	C37H55N5O12	761.3847222567					
-other	Nannochelin A	C38H48N4O13	768.3217876489					
-other	Coprogen	C35H56N6O13	768.3905359161					
+other	Nannochelin A	C38H48N4O13	768.3217876489					SB: 234
+other	Coprogen	C35H56N6O13	768.3905359161					SB: 13
 other	Carboxymycobactin 2 C4	C38H53N5O12	771.3690721925					
 other	Mycobactin F C12	C40H61N5O10	771.4418432051					
 other	Mycobactin S C13	C40H61N5O10	771.4418432051					
 other	Mycobactin NA (Nocobactin) C11	C40H61N5O10	771.4418432051					
-other	Desferrioxamine T3	C34H60N8O12	772.4330694328					
-other	Desferrioxamine T7	C34H60N8O12	772.4330694328					
+other	Desferrioxamine T3	C34H60N8O12	772.4330694328					SB: 123
+other	Desferrioxamine T7	C34H60N8O12	772.4330694328					SB: 124
 other	Carboxymycobactin C8	C38H55N5O12	773.3847222567					
 other	Carboxymycobactin 1 C5	C38H55N5O12	773.3847222567					
-other	Vicibactin	C33H54N6O15	774.3647150961					
+other	Vicibactin	C33H54N6O15	774.3647150961					SB: 101
 other	Carboxymycobactin 3 C7	C38H57N5O12	775.4003723209					
-other	Divanchrobactin	C32H44N10O13	776.3089315517					
-other	Anacheline-H	C35H51N6O14	779.3463253777					
-other	2-N-methylcoprogen	C36H58N6O13	782.4061859803					
-other	Hydroxycoprogen	C35H56N6O14	784.3854505382					
+other	Divanchrobactin	C32H44N10O13	776.3089315517					SB: 119
+other	Anacheline-H	C35H50N6O14	778.3385003456					SB: 273
+other	2-N-methylcoprogen	C36H58N6O13	782.4061859803					SB: 188
+other	Hydroxycoprogen	C35H56N6O14	784.3854505382					SB: 159
 other	Ochrobactin C	C38H64N4O13	784.4469881625					
 other	Mycobactin A	C41H63N5O10	785.4574932693					
 other	Mycobactin F C13	C41H63N5O10	785.4574932693					
 other	Mycobactin S C14	C41H63N5O10	785.4574932693					
 other	Mycobactin Av C11	C41H63N5O10	785.4574932693					
-other	Basidiochrome	C33H50N6O16	786.3283295898					
-other	Desferrioxamine T2	C35H62N8O12	786.4487194970					
+other	Basidiochrome	C33H50N6O16	786.3283295898					SB: 97
+other	Desferrioxamine T2	C35H62N8O12	786.4487194970					SB: 122
 other	Carboxymycobactin C9	C39H57N5O12	787.4003723209					
 other	Carboxymycobactin 1 C6	C39H57N5O12	787.4003723209					
-other	Amonabactin T789	C39H47N7O11	789.3333553882					
+other	Amonabactin T789	C39H47N7O11	789.3333553882					SB: 83
 other	Carboxymycobactin 3 C8	C39H59N5O12	789.4160223851					
-other	Petrobactin sulphonate	C34H50N6O14S1	798.3105710356					
+other	Petrobactin sulphonate	C34H50N6O14S1	798.3105710356					SB: 68
 other	Mycobactin F C14	C42H65N5O10	799.4731433335					
 other	Mycobactin S C15	C42H65N5O10	799.4731433335					
 other	Mycobactin Av C12	C42H65N5O10	799.4731433335					
-other	Desferrioxamine T1	C36H64N8O12	800.4643695612					
+other	Desferrioxamine T1	C36H64N8O12	800.4643695612					SB: 121
 other	Carboxymycobactin 1 C7	C40H59N5O12	801.4160223851					
 other	Carboxymycobactin 3 C9	C40H61N5O12	803.4316724493					
 other	Amphibactin T	C36H65N7O13	803.4640352102					
-other	Cupriachelin	C33H57N7O16	807.3861788197					
+other	Dibenarthin	C34H48N10O13	804.3402316801					SB: 264
+other	Cupriachelin	C33H57N7O16	807.3861788197					SB: 276
 other	Mycobactin F C15	C43H67N5O10	813.4887933977					
 other	Mycobactin S C16	C43H67N5O10	813.4887933977					
 other	Mycobactin Av C13	C43H67N5O10	813.4887933977					
-other	Asperchrome D1	C33H55N9O15	817.3817621438					
-other	Asperchrome D2	C33H55N9O15	817.3817621438					
-other	Asperchrome D3	C33H55N9O15	817.3817621438					
+other	Asperchrome D1	C33H55N9O15	817.3817621438					SB: 59
+other	Asperchrome D2	C33H55N9O15	817.3817621438					SB: 61
+other	Asperchrome D3	C33H55N9O15	817.3817621438					SB: 62
 other	Mycobactin F C16	C44H69N5O10	827.5044434619					
 other	Mycobactin M C15	C44H69N5O10	827.5044434619					
 other	Mycobactin S C17	C44H69N5O10	827.5044434619					
@@ -482,10 +481,10 @@ other	Mycobactin T C17	C44H69N5O10	827.5044434619
 other	Mycobactin Av C14	C44H69N5O10	827.5044434619					
 other	Amphibactin S	C38H67N7O13	829.4796852744					
 other	Rhodobactin	C36H50N10O13	830.3558817443					
-other	Amphibactin D	C38H69N7O13	831.4953353386					
-other	Malonichrome	C31H47N9O18	833.3039057533					
-other	Corynebactin	C36H36N6O18	840.2086083846					
-other	Mycobactin P C15	C45H71N5O10	841.5200935261					
+other	Amphibactin D	C38H69N7O13	831.4953353386					SB: 165
+other	Malonichrome	C31H47N9O18	833.3039057533					SB: 133
+other	Corynebactin	C36H36N6O18	840.2086083846					SB: 199
+other	Mycobactin P C15	C45H71N5O10	841.5200935261					SB: 77
 other	Mycobactin F C17	C45H71N5O10	841.5200935261					
 other	Mycobactin M C16	C45H71N5O10	841.5200935261					
 other	Mycobactin N C15	C45H71N5O10	841.5200935261					
@@ -493,8 +492,9 @@ other	Mycobactin S C18	C45H71N5O10	841.5200935261
 other	Mycobactin T C18	C45H71N5O10	841.5200935261					
 other	Mycobactin Av C15	C45H71N5O10	841.5200935261					
 other	Mycobactin J	C45H71N5O10	841.5200935261					
-other	Amphibactin B	C38H69N7O14	847.4902499607					
-other	N'.N'.N'- triacetylfusarinin C	C39H60N6O15	852.4116652887					
+other	Amphibactin B	C38H69N7O14	847.4902499607					SB: 163
+other	Neurosporin	C39H60N6O15	852.4116652887					SB: 143
+other	N'.N'.N'- triacetylfusarinin C	C39H60N6O15	852.4116652887					SB: 39
 other	Mycobactin P C16	C46H73N5O10	855.5357435903					
 other	Mycobactin H C17	C46H73N5O10	855.5357435903					
 other	Mycobactin M C17	C46H73N5O10	855.5357435903					
@@ -502,8 +502,8 @@ other	Mycobactin N C16	C46H73N5O10	855.5357435903
 other	Mycobactin S C19	C46H73N5O10	855.5357435903					
 other	Mycobactin T C19	C46H73N5O10	855.5357435903					
 other	Mycobactin Av C16	C46H73N5O10	855.5357435903					
-other	Amphibactin E	C40H71N7O13	857.5109854028					
-other	Amphibactin H	C40H73N7O13	859.5266354670					
+other	Amphibactin E	C40H71N7O13	857.5109854028					SB: 166
+other	Amphibactin H	C40H73N7O13	859.5266354670					SB: 169
 other	Dioscin	C45H72O16	868.4820362648					
 other	Mycobactin P C17	C47H75N5O10	869.5513936545					
 other	Mycobactin H C18	C47H75N5O10	869.5513936545					
@@ -511,40 +511,40 @@ other	Mycobactin M C18	C47H75N5O10	869.5513936545
 other	Mycobactin N C17	C47H75N5O10	869.5513936545					
 other	Mycobactin T C20	C47H75N5O10	869.5513936545					
 other	Mycobactin Av C17	C47H75N5O10	869.5513936545					
-other	Amphibactin C	C40H71N7O14	873.5059000249					
-other	Amphibactin F	C40H73N7O14	875.5215500891					
-other	Petrobactin disulphonate	C34H50N6O17S2	878.2673855919					
-other	Bacillibactin	C39H42N6O18	882.2555585772					
+other	Amphibactin C	C40H71N7O14	873.5059000249					SB: 164
+other	Amphibactin F	C40H73N7O14	875.5215500891					SB: 167
+other	Petrobactin disulphonate	C34H50N6O17S2	878.2673855919					SB: 308
+other	Bacillibactin	C39H42N6O18	882.2555585772					SB: 66
 other	Mycobactin P C18	C48H77N5O10	883.5670437187					
 other	Mycobactin H C19	C48H77N5O10	883.5670437187					
 other	Mycobactin N C18	C48H77N5O10	883.5670437187					
 other	Mycobactin R	C48H77N5O10	883.5670437187					
 other	Mycobactin Av C18	C48H77N5O10	883.5670437187					
-other	Amphibactin I	C42H75N7O13	885.5422855312					
-other	Asperchrome B1	C37H61N9O16	887.4236269585					
-other	Asperchrome B2	C37H61N9O16	887.4236269585					
-other	Asperchrome B3	C37H61N9O16	887.4236269585					
+other	Amphibactin I	C42H75N7O13	885.5422855312					SB: 170
+other	Asperchrome B1	C37H61N9O16	887.4236269585					SB: 55
+other	Asperchrome B2	C37H61N9O16	887.4236269585					SB: 134
+other	Asperchrome B3	C37H61N9O16	887.4236269585					SB: 135
 other	Mycobactin P C19	C49H79N5O10	897.5826937829					
-other	Amphibactin G	C42H75N7O14	901.5372001533					
-other	paenibactin	C42H48N6O18	924.3025087698					
-other	Ferrimycin	C41H70N10O14	926.5072970084					
-other	Alterobactin A	C36H53N11O18	927.3570039563					
+other	Amphibactin G	C42H75N7O14	901.5372001533					SB: 168
+other	paenibactin	C42H48N6O18	924.3025087698					SB: 304
+other	Ferrimycin	C41H70N10O14	926.5072970084					SB: 277
+other	Alterobactin A	C36H53N11O18	927.3570039563					SB: 309
 other	Marinobactin A	C40H69N9O16	931.4862272153					
-other	Asperchrome A	C41H67N9O16	941.4705771511					
-other	Alterobactin B	C36H55N11O19	945.3675686426					
-other	Albomycin	C36H59N11O17S1	949.3811102168					
-other	Albomycin 1	C36H58N10O18S1	950.3651258016					
-other	Asperchrome E	C41H67N9O17	957.4654917732					
-other	Ferrirhodin	C41H67N9O17	957.4654917732					
-other	Ferrirubin	C41H67N9O17	957.4654917732					
+other	Asperchrome A	C41H67N9O16	941.4705771511					SB: 58
+other	Alterobactin B	C36H55N11O19	945.3675686426					SB: 310
+other	Albomycin	C36H59N11O17S1	949.3811102168					SB: 239
+other	Albomycin 1	C36H58N10O18S1	950.3651258016					SB: 237
+other	Asperchrome E	C41H67N9O17	957.4654917732					SB: 137
+other	Ferrirhodin	C41H67N9O17	957.4654917732					SB: 98
+other	Ferrirubin	C41H67N9O17	957.4654917732					SB: 56
 other	Marinobactin B	C42H71N9O16	957.5018772795					
 other	Marinobactin C	C42H73N9O16	959.5175273437					
-other	Taiwachelin	C41H70N8O18	962.4808074864					
-other	palmitoylcoprogen	C49H84N6O13	964.6096368149					
+other	Taiwachelin	C41H70N8O18	962.4808074864					SB: 311
+other	palmitoylcoprogen	C49H84N6O13	964.6096368149					SB: 162
 other	Salmycin C	C40H70N6O21	970.4594033423					
-other	Asperchrome F1	C41H69N9O18	975.4760564595					
-other	Asperchrome F2	C41H69N9O18	975.4760564595					
-other	Asperchrome F3	C41H69N9O18	975.4760564595					
+other	Asperchrome F1	C41H69N9O18	975.4760564595					SB: 138
+other	Asperchrome F2	C41H69N9O18	975.4760564595					SB: 139
+other	Asperchrome F3	C41H69N9O18	975.4760564595					SB: 140
 other	Salmycin B	C41H72N6O21	984.4750534065					
 other	Marinobactin D1	C44H75N9O16	985.5331774079					
 other	Marinobactin D2	C44H75N9O16	985.5331774079					
@@ -552,19 +552,18 @@ other	Marinobactin E	C44H77N9O16	987.5488274721
 other	Pyoverdin 6.1 (Pseudobactin)	C42H60N12O16	988.4250239420					
 other	Pyoverdin B10	C42H60N12O16	988.4250239420					
 other	Pseudobactin A	C42H62N12O16	990.4406740062					
-other	Albomycin 2	C37H60N12O18S1	992.3869238762					
-other	Salmochelin S4	C42H47N3O25	993.2498640768					
-other	Corrugatin	C40H63N13O17	997.4464876656					
-other	Ferrichrome A	C41H61N9O20	999.4032854469					
-other	Asperchrome C	C43H69N9O18	999.4760564595					
-other	Salmycin A	C41H73N7O21	999.4859524438					
-other	Salmochelin S2	C42H49N3O26	1011.2604287631					
+other	Albomycin 2	C37H60N12O18S1	992.3869238762					SB: 238
+other	Salmochelin S4	C42H47N3O25	993.2498640768					SB: 117
+other	Corrugatin	C40H63N13O17	997.4464876656					SB: 95
+other	Ferrichrome A	C41H61N9O20	999.4032854469					SB: 78
+other	Asperchrome C	C43H69N9O18	999.4760564595					SB: 136
+other	Salmycin A	C41H73N7O21	999.4859524438					SB: 240
+other	Salmochelin S2	C42H49N3O26	1011.2604287631					SB: 200
 other	Salmochelin S3	C42H49N3O26	1011.2604287631					
-other	Ornicorrugatin	C41H65N13O17	1011.4621377298					
+other	Ornicorrugatin	C41H65N13O17	1011.4621377298					SB: 96
 other	Pyoverdin Thai	C43H60N12O17	1016.4199385641					
 other	Epichloenin B	C44H71N11O17	1025.5029399120					
-other	Fuscachelin A	C42H59N15O16	1029.4264209255					
-other	Fuscachelin C	C42H62N16O15	1030.4580554049					
+other	Fuscachelin A	C42H59N15O16	1029.4264209255					SB: 189
 other	Pseudoprotodioscin	C51H82O21	1030.5348596963					
 other	Protodioscin	C51H82O21	1030.5348596963					
 other	Epichloeamide	C46H74N12O15	1034.5396597693					
@@ -573,21 +572,22 @@ other	Pyoverdin 9AW (amide)	C44H62N14O16	1042.4468220166
 other	Pyoverdin 9AW	C44H61N13O17	1043.4308376014					
 other	Pyoverdin R'	C43H60N14O17	1044.4260865745					
 other	Pyoverdin PL7	C44H62N12O18	1046.4305032504					
-other	Fuscachelin B	C42H61N15O17	1047.4369856118					
+other	Fuscachelin C	C42H62N16O16	1046.4529700270					SB: 229
+other	Fuscachelin B	C42H61N15O17	1047.4369856118					SB: 228
 other	Pyoverdin BTP2 (amide)	C43H60N12O19	1048.4097678083					
 other	Pyoverdin BTP2	C43H59N11O20	1049.3937833931					
-other	Cyclic trichrisobactin	C48H63N9O18	1053.4291062669					
+other	Cyclic trichrisobactin	C48H63N9O18	1053.4291062669					SB: 216
 other	Hexadehydro-Astechrome	C60H63N9O9	1053.4748746680					
 other	Loihichelin A	C44H73N11O19	1059.5084192204					
 other	Astechrome	C60H69N9O9	1059.5218248606					
 other	Pyoverdin 1W	C45H68N14O16	1060.4937722092					
-other	Aquachelin A	C44H74N10O20	1062.5080848694					
+other	Aquachelin A	C44H74N10O20	1062.5080848694					SB: 198
 other	Aquachelin B	C44H76N10O20	1064.5237349336					
-other	Linear trichrisobactin	C48H65N9O19	1071.4396709532					
+other	Linear trichrisobactin	C48H65N9O19	1071.4396709532					SB: 217
 other	Pyoverdin G4R	C44H60N14O18	1072.4210011966					
 other	Pyoverdin G4R A	C44H59N13O19	1073.4050167814					
 other	Isopyoverdin	C44H60N12O20	1076.4046824304					
-other	Pseudoalterobactin A	C41H63N11O21S1	1077.3920688336					
+other	Pseudoalterobactin A	C41H63N11O21S1	1077.3920688336					SB: 301
 other	Aquachelin I	C44H76N10O21	1080.5186495557					
 other	Epichloenin A	C46H74N12O18	1082.5244036356					
 other	Loihichelin C	C46H75N11O19	1085.5240692846					
@@ -604,7 +604,7 @@ other	Pyoverdin P cic.	C44H59N11O22	1093.3836126373
 other	Azotabactin P19	C43H59N12O22	1095.3866866425					
 other	Pyoverdin PL8	C47H69N13O18	1103.4883524803					
 other	Loihichelin B	C46H77N11O20	1103.5346339709					
-other	Pseudoalterobactin B	C41H63N13O21S1	1105.3982168440					
+other	Pseudoalterobactin B	C41H63N13O21S1	1105.3982168440					SB: 302
 other	Pyoverdin 11370 (amide)	C45H63N13O20	1105.4312315319					
 other	Pyoverdin Ps 6.10	C47H71N13O18	1105.5040025445					
 other	5-chloropyoverdin G4R	C44H59ClN14O18	1106.3820291645					
@@ -622,7 +622,7 @@ other	Pyoverdin Syr 19310 (amide)	C45H64N12O23	1140.4207264251
 other	Pyoverdin Syr 19310	C45H63N11O24	1141.4047420099					
 other	Pseudobactin P39167-II	C46H63N13O22	1149.4210607761					
 other	Methanobactin	C45H58N10O16S5	1154.2635793174					
-other	Trivanchrobactin	C48H65N15O19	1155.4581149844					
+other	Trivanchrobactin	C48H65N15O19	1155.4581149844					SB: 120
 other	Pyoverdin Pfl 13525	C49H72N14O19	1160.5098162039					
 other	Pseudobactin PA225-II	C46H63N13O23	1165.4159753982					
 other	Pseudobactin P39167-I	C46H65N13O23	1167.4316254624					
@@ -630,28 +630,28 @@ other	Pyoverdin Pa6 R (amide)	C48H68N16O19	1172.4846640859
 other	Pyoverdin Pa6 R	C48H67N15O20	1173.4686796707					
 other	Pyoverdin G173	C49H70N14O20	1174.4890807618					
 other	Pyoverdin G173	C49H69N13O21	1175.4730963466					
-other	Streptobactin	C51H69N15O18	1179.4945004907					
+other	Streptobactin	C51H69N15O18	1179.4945004907					SB: 266
 other	Pseudobactin PA225-I	C46H65N13O24	1183.4265400845					
-other	Ferrocin A	C51H85N13O19	1183.6084676160					
+other	Ferrocin A	C51H85N13O19	1183.6084676160					SB: 171
 other	Pyoverdin Pfl W (amide)	C48H66N16O20	1186.4639286438					
 other	Pyoverdin Pfl W	C48H65N15O21	1187.4479442286					
 other	Pyoverdin 96-312 (amide)	C50H75N15O19	1189.5363653054					
 other	Pyoverdin 96-312	C50H74N14O20	1190.5203808902					
 other	Pyoverdin 90-33	C49H71N13O22	1193.4836610329					
-other	Tribenarthin	C51H71N15O19	1197.5050651770					
+other	Tribenarthin	C51H71N15O19	1197.5050651770					SB: 265
 other	Ferrocin C	C52H87N13O19	1197.6241176802					
 other	Ferrocin D	C52H87N13O19	1197.6241176802					
-other	Ferrocin B	C51H85N13O20	1199.6033822381					
+other	Ferrocin B	C51H85N13O20	1199.6033822381					SB: 172
 other	Pyoverdin Pfl W (amide)	C48H66N16O21	1202.4588432659					
 other	Pyoverdin Pfl W	C48H65N15O22	1203.4428588507					
-other	Pyoverdin 96-312	C51H74N14O21	1218.5152955123					
 other	Pyoverdin D47	C51H75N15O20	1217.5312799275					
 other	Pyoverdin D47 (amide)	C51H75N15O20	1217.5312799275					
+other	Pyoverdin 96-312	C51H74N14O21	1218.5152955123					
 other	Pyoverdin D47	C51H74N14O21	1218.5152955123					
+other	Pyoverdin 90-51	C51H74N14O21	1218.5152955123					
 other	Pyoverdin D-TR133 (amide)	C52H75N15O20	1229.5312799275					
 other	Pyoverdin D-TR133	C52H74N14O21	1230.5152955123					
 other	Pyoverdin 96-188	C52H76N14O21	1232.5309455765					
-other	Pyoverdin 90-51	C51H74N14O21	1218.5152955123					
 other	Pyoverdin D-TR133 (gly. amide)	C53H77N15O20	1243.5469299917					
 other	Pyoverdin D-TR133 (gly)	C53H76N14O21	1244.5309455765					
 other	Pyoverdin 90-51 (amide)	C51H75N15O22	1249.5211091717					
diff --git a/CycloBranch/SequenceDatabases/tutorials/cb2_tutorial4_db.txt b/CycloBranch/SequenceDatabases/tutorials/cb2_tutorial4_db.txt
new file mode 100644
index 0000000..fc77de5
--- /dev/null
+++ b/CycloBranch/SequenceDatabases/tutorials/cb2_tutorial4_db.txt
@@ -0,0 +1,3 @@
+other	Dimethylgliotoxin	C15H20N2O4S2	356.0864485208					
+other	TAFC	C39H60N6O15	852.4116652887					
+other	Desferrioxamine E	C27H48N6O9	600.3482771709					
diff --git a/CycloBranch/Settings/tutorials/cb2_tutorial1.ini b/CycloBranch/Settings/tutorials/cb2_tutorial1.ini
new file mode 100644
index 0000000..f05721e
--- /dev/null
+++ b/CycloBranch/Settings/tutorials/cb2_tutorial1.ini
@@ -0,0 +1,127 @@
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new file mode 100644
index 0000000..b93eb78
--- /dev/null
+++ b/CycloBranch/Settings/tutorials/cb2_tutorial2.ini
@@ -0,0 +1,125 @@
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new file mode 100644
index 0000000..53080c2
--- /dev/null
+++ b/CycloBranch/Settings/tutorials/cb2_tutorial3.ini
@@ -0,0 +1,137 @@
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diff --git a/CycloBranch/Settings/tutorials/cb2_tutorial4.ini b/CycloBranch/Settings/tutorials/cb2_tutorial4.ini
new file mode 100644
index 0000000..35d5213
--- /dev/null
+++ b/CycloBranch/Settings/tutorials/cb2_tutorial4.ini
@@ -0,0 +1,125 @@
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new file mode 100644
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+fragmentiontype_48=0
+fragmentiontype_49=0
+fragmentiontype_50=0
+fragmentiontype_51=0
+fragmentiontype_52=0
+fragmentiontype_53=0
+fragmentiontype_54=0
+fragmentiontype_55=0
+fragmentiontype_56=0
+fragmentiontype_57=0
+fragmentiontype_58=0
+fragmentiontype_59=0
+fragmentiontype_60=0
+fragmentiontype_61=0
+fragmentiontype_62=0
+fragmentiontype_63=0
+fragmentiontype_64=0
+fragmentiontype_65=0
+fragmentiontype_66=0
+fragmentiontype_67=0
+fragmentiontype_68=0
+fragmentiontype_69=0
+fragmentiontype_70=0
+fragmentiontype_71=0
+fragmentiontype_72=0
+fragmentiontype_73=0
+fragmentiontype_74=0
+neutrallosstype_0=1
+neutrallossformula_0=H
+neutrallosstype_1=1
+neutrallossformula_1=C
+neutrallosstype_2=1
+neutrallossformula_2=O
+neutrallosstype_3=1
+neutrallossformula_3=N
+neutrallosstype_4=1
+neutrallossformula_4=S:2
+neutrallosstype_5=0
+neutrallossformula_5=P:1
+maximumcombinedlosses=150
+reportunmatchedtheoreticalpeaks=0
+generateisotopepattern=1
+minimumpatternsize=3
+minimumfeaturesize=50
+minimumiontypes=1
+basicformulacheck=1
+advancedformulacheck=1
+noratiocheck=1
+mzdifftolerance=2
+intensitytolerance=5
+searchedsequence=
+searchedsequenceNtermmodif=
+searchedsequenceCtermmodif=
+searchedsequenceTmodif=
+searchedsequenceformula=
diff --git a/CycloBranch/Settings/tutorials/cb2_tutorial6.ini b/CycloBranch/Settings/tutorials/cb2_tutorial6.ini
new file mode 100644
index 0000000..0feecf6
--- /dev/null
+++ b/CycloBranch/Settings/tutorials/cb2_tutorial6.ini
@@ -0,0 +1,60 @@
+[General]
+mode=1
+maximumnumberofthreads=1
+peptidetype=6
+peaklist=PCH_c325w1e15_UHR_onlinecal_000001.d/analysis.baf
+useprofiledata=1
+scannumber=1
+precursormass=325.06733
+precursoradduct=
+precursormasserrortolerance=2
+precursorcharge=1
+fragmentmasserrortolerance=2
+minimumrelativeintensitythreshold=5
+minimumabsoluteintensitythreshold=0
+minimummz=100
+maximummz=0
+fwhm=0.001
+brickdatabase=BrickDatabases/inhouse_siderophores_blocks.txt
+maximumbricksincombinationbegin=2
+maximumbricksincombinationmiddle=2
+maximumbricksincombinationend=2
+maximumcumulativemass=0
+modificationsfile=
+blindedges=1
+cyclicnterminus=0
+cycliccterminus=0
+internalfragments=0
+enablescrambling=0
+similaritysearch=0
+regularblocksorder=0
+sequencedatabase=
+scoretype=1
+hitsreported=100
+sequencetag=
+neutrallosstype_0=1
+neutrallossformula_0=H
+neutrallosstype_1=1
+neutrallossformula_1=C
+neutrallosstype_2=1
+neutrallossformula_2=O
+neutrallosstype_3=1
+neutrallossformula_3=N
+neutrallosstype_4=1
+neutrallossformula_4=S:2
+maximumcombinedlosses=38
+reportunmatchedtheoreticalpeaks=0
+generateisotopepattern=1
+minimumpatternsize=1
+minimumfeaturesize=1
+minimumiontypes=1
+basicformulacheck=1
+advancedformulacheck=1
+noratiocheck=1
+mzdifftolerance=0
+intensitytolerance=10
+searchedsequence=
+searchedsequenceNtermmodif=
+searchedsequenceCtermmodif=
+searchedsequenceTmodif=
+searchedsequenceformula=C14H16N2O3S2
diff --git a/CycloBranch/core/cBrick.cpp b/CycloBranch/core/cBrick.cpp
index 7e124c4..ac43168 100644
--- a/CycloBranch/core/cBrick.cpp
+++ b/CycloBranch/core/cBrick.cpp
@@ -33,6 +33,8 @@ void cBrick::clear() {
 	composition = "";
 	artificial = false;
 	residuelosstype = h2o_loss;
+	losses.clear();
+	lossids.clear();
 }
 
 
@@ -67,6 +69,16 @@ vector<string>& cBrick::getAcronyms() {
 }
 
 
+string& cBrick::getLosses() {
+	return losses;
+}
+
+
+vector<int>& cBrick::getLossIDs() {
+	return lossids;
+}
+
+
 vector<string>& cBrick::getReferences() {
 	return references;
 }
@@ -142,6 +154,16 @@ void cBrick::setAcronyms(const string& acronyms) {
 }
 
 
+void cBrick::setLosses(const string& str) {
+	losses = str;
+}
+
+
+void cBrick::setLossIDs(vector<int>& lossids) {
+	this->lossids = lossids;
+}
+
+
 void cBrick::setReferences(const string& references) {
 	this->references.clear();
 	string s = "";
@@ -270,7 +292,7 @@ string cBrick::getAcronymsWithReferencesAsHTMLString() {
 			if (!correctreference) {
 				rx = "^CSID: [0-9]+$";
 				if (regex_search(references[i], rx)) {
-					s += "<a href=\"http://www.chemspider.com/Chemical-Structure." + references[i].substr(6) + ".html\">";
+					s += "<a href=\"https://www.chemspider.com/Chemical-Structure." + references[i].substr(6) + ".html\">";
 					s += acronyms[i];
 					s += "</a>";
 					correctreference = true;
@@ -281,18 +303,29 @@ string cBrick::getAcronymsWithReferencesAsHTMLString() {
 			if (!correctreference) {
 				rx = "^CID: [0-9]+$";
 				if (regex_search(references[i], rx)) {
-					s += "<a href=\"http://pubchem.ncbi.nlm.nih.gov/summary/summary.cgi?cid=" + references[i].substr(5) + "\">";
+					s += "<a href=\"https://pubchem.ncbi.nlm.nih.gov/summary/summary.cgi?cid=" + references[i].substr(5) + "\">";
 					s += acronyms[i];
 					s += "</a>";
 					correctreference = true;
 				}
 			}
 
+			// ChEBI
+			if (!correctreference) {
+				rx = "^CHEBI: [0-9]+$";
+				if (regex_search(references[i], rx)) {
+					s += "<a href=\"https://www.ebi.ac.uk/chebi/searchId.do?chebiId=CHEBI:" + references[i].substr(7) + "\">";
+					s += name;
+					s += "</a>";
+					correctreference = true;
+				}
+			}
+
 			// PDB
 			if (!correctreference) {
 				rx = "^PDB: ([A-Z]|[0-9])+$";
 				if (regex_search(references[i], rx)) {
-					s += "<a href=\"http://www.ebi.ac.uk/pdbe-srv/pdbechem/chemicalCompound/show/" + references[i].substr(5) + "\">";
+					s += "<a href=\"https://www.ebi.ac.uk/pdbe-srv/pdbechem/chemicalCompound/show/" + references[i].substr(5) + "\">";
 					s += acronyms[i];
 					s += "</a>";
 					correctreference = true;
@@ -303,7 +336,7 @@ string cBrick::getAcronymsWithReferencesAsHTMLString() {
 			if (!correctreference) {
 				rx = " in CSID: [0-9]+$";
 				if (regex_search(references[i], rx)) {
-					s += "<a href=\"http://www.ebi.ac.uk/pdbe-site/pdbemotif/smilesstats.jsp?smiles=" + references[i].substr(0, references[i].find(':') - 8) + "\">";
+					s += "<a href=\"https://www.ebi.ac.uk/pdbe-site/pdbemotif/smilesstats.jsp?smiles=" + references[i].substr(0, references[i].find(':') - 8) + "\">";
 					s += acronyms[i];
 					s += "</a>";
 					correctreference = true;
@@ -314,7 +347,7 @@ string cBrick::getAcronymsWithReferencesAsHTMLString() {
 			if (!correctreference) {
 				rx = " in CID: [0-9]+$";
 				if (regex_search(references[i], rx)) {
-					s += "<a href=\"http://www.ebi.ac.uk/pdbe-site/pdbemotif/smilesstats.jsp?smiles=" + references[i].substr(0, references[i].find(':') - 7) + "\">";
+					s += "<a href=\"https://www.ebi.ac.uk/pdbe-site/pdbemotif/smilesstats.jsp?smiles=" + references[i].substr(0, references[i].find(':') - 7) + "\">";
 					s += acronyms[i];
 					s += "</a>";
 					correctreference = true;
@@ -325,7 +358,7 @@ string cBrick::getAcronymsWithReferencesAsHTMLString() {
 			if (!correctreference) {
 				rx = " in: NOR";
 				if (regex_search(references[i], rx)) {
-					s += "<a href=\"http://www.ebi.ac.uk/pdbe-site/pdbemotif/smilesstats.jsp?smiles=" + references[i].substr(0, references[i].find(':') - 3) + "\">";
+					s += "<a href=\"https://www.ebi.ac.uk/pdbe-site/pdbemotif/smilesstats.jsp?smiles=" + references[i].substr(0, references[i].find(':') - 3) + "\">";
 					s += acronyms[i];
 					s += "</a>";
 					correctreference = true;
@@ -379,6 +412,8 @@ void cBrick::store(ofstream& os) {
 	storeString(composition, os);
 	os.write((char *)&artificial, sizeof(bool));
 	os.write((char *)&residuelosstype, sizeof(eResidueLossType));
+	storeString(losses, os);
+	storeIntVector(lossids, os);
 }
 
 
@@ -392,5 +427,7 @@ void cBrick::load(ifstream& is) {
 	loadString(composition, is);
 	is.read((char *)&artificial, sizeof(bool));
 	is.read((char *)&residuelosstype, sizeof(eResidueLossType));
+	loadString(losses, is);
+	loadIntVector(lossids, is);
 }
 
diff --git a/CycloBranch/core/cBrick.h b/CycloBranch/core/cBrick.h
index 4e413d9..3e24c6f 100644
--- a/CycloBranch/core/cBrick.h
+++ b/CycloBranch/core/cBrick.h
@@ -48,6 +48,8 @@ class cBrick {
 	string composition;
 	bool artificial;
 	eResidueLossType residuelosstype;
+	string losses;
+	vector<int> lossids;
 
 public:
 
@@ -85,14 +87,14 @@ class cBrick {
 
 	
 	/**
-		\brief Access to a string variable which stores a summary molecular formula of the brick.
+		\brief Access to a string variable which stores a molecular formula of the brick.
 		\retval reference to a string
 	*/ 
 	string& getSummary();
 
 
 	/**
-		\brief Access to a map which stores a summary molecular formula of the brick.
+		\brief Access to a map which stores a molecular formula of the brick.
 		\retval map<string, int> reference to a map
 	*/
 	map<string, int>& getSummaryMap();
@@ -105,6 +107,20 @@ class cBrick {
 	vector<string>& getAcronyms();
 
 
+	/**
+		\brief Access to a string variable which stores a list of neutral losses.
+		\retval reference to a string
+	*/
+	string& getLosses();
+
+
+	/**
+		\brief Access to a vector of identifiers of neutral losses
+		\retval reference to a vector of identifiers of neutral losses
+	*/
+	vector<int>& getLossIDs();
+
+
 	/**
 		\brief Access to a vector of strings which stores references (e.g., to ChemSpider) of all izomers corresponding to the brick.
 		\retval reference to a vector of strings
@@ -156,7 +172,7 @@ class cBrick {
 
 
 	/**
-		\brief Create an internal map of atoms from the summary formula.
+		\brief Create a map of atoms from the molecular formula.
 	*/
 	void createSummaryMap();
 
@@ -168,6 +184,20 @@ class cBrick {
 	void setAcronyms(const string& acronyms);
 
 
+	/**
+		\brief Set the list of losses.
+		\param str reference to a string
+	*/
+	void setLosses(const string& str);
+
+
+	/**
+		\brief Set a vector of identifiers of neutral losses.
+		\param lossids a vector of identifiers of neutral losses
+	*/
+	void setLossIDs(vector<int>& lossids);
+
+
 	/**
 		\brief Set references (e.g., to ChemSpider) of all izomers corresponding to the brick.
 		\param references reference to a string where references to izomers are separated by '/'
diff --git a/CycloBranch/core/cBricksDatabase.cpp b/CycloBranch/core/cBricksDatabase.cpp
index 3a421e1..ce2576a 100644
--- a/CycloBranch/core/cBricksDatabase.cpp
+++ b/CycloBranch/core/cBricksDatabase.cpp
@@ -56,6 +56,86 @@ void generateBricksPermutations(vector<string>& bricks, vector<string>& currentp
 }
 
 
+void cBricksDatabase::addLossToMap(string& lossstr, vector<int>& lossids) {
+	lossids.clear();
+
+	if (lossstr.size() == 0) {
+		return;
+	}
+
+	map<string, int> tmpmap;
+	string tmpstring;
+	int tmpsize;
+
+	cSummaryFormula formula;
+	double tmpmass;
+
+	size_t last = 0;
+	size_t next = 0;
+	while ((next = lossstr.find(";", last)) != string::npos) {
+		tmpstring = lossstr.substr(last, next - last);
+
+		if (lossorders.count(tmpstring) > 0) {
+			lossids.push_back(lossorders[tmpstring]);
+		}
+		else {
+			tmpsize = (int)lossorders.size();
+			lossorders[tmpstring] = tmpsize;
+			lossids.push_back(tmpsize);
+
+			losssummaries.push_back(tmpstring);
+
+			formula.clear();
+			formula.addFormula(tmpstring, true);
+			tmpmass = formula.getMass();
+			lossmasses.push_back(tmpmass);
+
+			tmpmap.clear();
+			tmpstring = formula.getSummary();
+			addStringFormulaToMap(tmpstring, tmpmap);
+			lossmaps.push_back(tmpmap);
+		}
+
+		last = next + 1;
+	}
+
+	tmpstring = lossstr.substr(last);
+
+	if (lossorders.count(tmpstring) > 0) {
+		lossids.push_back(lossorders[tmpstring]);
+	}
+	else {
+		tmpsize = (int)lossorders.size();
+		lossorders[tmpstring] = tmpsize;
+		lossids.push_back(tmpsize);
+
+		losssummaries.push_back(tmpstring);
+
+		formula.clear();
+		formula.addFormula(tmpstring, true);
+		tmpmass = formula.getMass();
+		lossmasses.push_back(tmpmass);
+
+		tmpmap.clear();
+		tmpstring = formula.getSummary();
+		addStringFormulaToMap(tmpstring, tmpmap);
+		lossmaps.push_back(tmpmap);
+	}
+}
+
+
+double cBricksDatabase::getMassFromCombCounts(vector<int>& combcounts, vector<double>& combmasses) {
+	int size = (int)combcounts.size();
+	double mass = 0;
+	for (int i = 0; i < size; i++) {
+		if (combcounts[i] > 0) {
+			mass += (double)(combcounts[i]) * combmasses[i];
+		}
+	}
+	return mass;
+}
+
+
 bool cBricksDatabase::nextCombination(vector<int>& combarray, int numberofbasicbricks, int maximumbricksincombination, double maximumcumulativemass, double neutralprecursormass) {
 	int pointer = 0;
 	int cyFlag = 0;
@@ -102,6 +182,250 @@ bool cBricksDatabase::nextCombination(vector<int>& combarray, int numberofbasicb
 
 			return true;
 
+		}
+		else {
+
+			cyFlag = 1;
+			pointer++;
+
+		}
+
+	} while (pointer < maximumbricksincombination);
+
+	return false;
+}
+
+
+bool cBricksDatabase::nextCombinationFast(vector<int>& combarray, vector<int>& combcounts, vector<double>& combmasses, double& mass, int numberofbasicbricks, int maximumbricksincombination, double maximumcumulativemass, double neutralprecursormass) {
+	int pointer = 0;
+	int cyFlag = 0;
+
+	mass = 0;
+
+	do {
+
+		if ((combarray[pointer] > 0) && (combarray[pointer] <= numberofbasicbricks)) {
+			combcounts[combarray[pointer] - 1]--;
+		}
+
+		combarray[pointer]++;
+
+		if ((combarray[pointer] > 0) && (combarray[pointer] <= numberofbasicbricks)) {
+			combcounts[combarray[pointer] - 1]++;
+		}
+
+		// set combarray[pointer] to the maximum value when outside of the mass range
+		mass = getMassFromCombCounts(combcounts, combmasses);
+
+		if ((cyFlag == 0) && (combarray[pointer] <= numberofbasicbricks) && (((maximumcumulativemass > 0) && (mass > maximumcumulativemass)) || ((neutralprecursormass > 0) && (mass > neutralprecursormass)))) {
+			if (combarray[pointer] > 0) {
+				combcounts[combarray[pointer] - 1]--;
+			}
+
+			combarray[pointer] = numberofbasicbricks + 1;
+
+			mass = getMassFromCombCounts(combcounts, combmasses);
+		}
+
+		if (combarray[pointer] <= numberofbasicbricks) {
+
+			if (cyFlag > 0) {
+
+				for (int i = pointer - 1; i >= 0; i--) {
+					if ((combarray[i] > 0) && (combarray[i] <= numberofbasicbricks)) {
+						combcounts[combarray[i] - 1]--;
+					}
+
+					combarray[i] = combarray[pointer];
+
+					if ((combarray[i] > 0) && (combarray[i] <= numberofbasicbricks)) {
+						combcounts[combarray[i] - 1]++;
+					}
+				}
+
+				// skip combinations outside of the mass range
+				mass = getMassFromCombCounts(combcounts, combmasses);
+
+				while ((combarray[pointer] <= numberofbasicbricks) && (pointer < maximumbricksincombination - 1) && (((maximumcumulativemass > 0) && (mass > maximumcumulativemass)) || ((neutralprecursormass > 0) && (mass > neutralprecursormass)))) {
+					pointer++;
+
+					if ((combarray[pointer] > 0) && (combarray[pointer] <= numberofbasicbricks)) {
+						combcounts[combarray[pointer] - 1]--;
+					}
+
+					combarray[pointer]++;
+
+					if ((combarray[pointer] > 0) && (combarray[pointer] <= numberofbasicbricks)) {
+						combcounts[combarray[pointer] - 1]++;
+					}
+
+					for (int i = pointer - 1; i >= 0; i--) {
+						if ((combarray[i] > 0) && (combarray[i] <= numberofbasicbricks)) {
+							combcounts[combarray[i] - 1]--;
+						}
+
+						combarray[i] = combarray[pointer];
+
+						if ((combarray[i] > 0) && (combarray[i] <= numberofbasicbricks)) {
+							combcounts[combarray[i] - 1]++;
+						}
+					}
+
+					mass = getMassFromCombCounts(combcounts, combmasses);
+				}
+
+				if ((combarray[pointer] > numberofbasicbricks) || ((maximumcumulativemass > 0) && (mass > maximumcumulativemass)) || ((neutralprecursormass > 0) && (mass > neutralprecursormass))) {
+					return false;
+				}
+
+			}
+
+			return true;
+
+		}
+		else {
+
+			cyFlag = 1;
+			pointer++;
+
+		}
+
+	} while (pointer < maximumbricksincombination);
+
+	return false;
+}
+
+
+bool cBricksDatabase::nextCombinationFastLimited(vector<int>& combarray, vector<int>& combcounts, vector<int>& comblimits, vector<double>& combmasses, double& mass, int numberofbasicbricks, int maximumbricksincombination, double maximumcumulativemass, double neutralprecursormass) {
+	int pointer = 0;
+	int cyFlag = 0;
+	int lastval;
+	
+	mass = 0;
+	
+	do {
+
+		if ((combarray[pointer] > 0) && (combarray[pointer] <= numberofbasicbricks)) {
+			combcounts[combarray[pointer] - 1]--;
+		}
+
+		combarray[pointer]++;
+
+		if ((combarray[pointer] > 0) && (combarray[pointer] <= numberofbasicbricks)) {
+			combcounts[combarray[pointer] - 1]++;
+		}
+
+		// set combarray[pointer] to the maximum value when outside of the mass range
+		mass = getMassFromCombCounts(combcounts, combmasses);
+
+		if ((cyFlag == 0) && (combarray[pointer] <= numberofbasicbricks) && (((maximumcumulativemass > 0) && (mass > maximumcumulativemass)) || ((neutralprecursormass > 0) && (mass > neutralprecursormass)) || ((comblimits[combarray[pointer] - 1] > 0) && (combcounts[combarray[pointer] - 1] > comblimits[combarray[pointer] - 1])))) {
+			
+			if (((maximumcumulativemass > 0) && (mass > maximumcumulativemass)) || ((neutralprecursormass > 0) && (mass > neutralprecursormass))) {
+
+				lastval = combarray[pointer];
+
+				if (combarray[pointer] > 0) {
+					combcounts[combarray[pointer] - 1]--;
+				}
+
+				combarray[pointer] = numberofbasicbricks + 1;
+
+				while ((pointer + 1 < maximumbricksincombination) && (combarray[pointer + 1] >= lastval - 1)) {
+
+					pointer++;
+
+					if (combarray[pointer] > 0) {
+						combcounts[combarray[pointer] - 1]--;
+					}
+
+					combarray[pointer] = numberofbasicbricks + 1;
+
+				}
+				
+			}
+			else {
+
+				while ((combarray[pointer] <= numberofbasicbricks) && ((comblimits[combarray[pointer] - 1] > 0) && (combcounts[combarray[pointer] - 1] > comblimits[combarray[pointer] - 1]))) {
+
+					if ((combarray[pointer] > 0) && (combarray[pointer] <= numberofbasicbricks)) {
+						combcounts[combarray[pointer] - 1]--;
+					}
+
+					combarray[pointer]++;
+
+					if ((combarray[pointer] > 0) && (combarray[pointer] <= numberofbasicbricks)) {
+						combcounts[combarray[pointer] - 1]++;
+					}
+
+				}
+				
+			}
+
+			mass = getMassFromCombCounts(combcounts, combmasses);
+
+		}
+
+		if (combarray[pointer] <= numberofbasicbricks) {
+
+			if (cyFlag > 0) {
+
+				for (int i = pointer - 1; i >= 0; i--) {
+					if ((combarray[i] > 0) && (combarray[i] <= numberofbasicbricks)) {
+						combcounts[combarray[i] - 1]--;
+					}
+
+					combarray[i] = combarray[i + 1];
+					while ((combarray[i] > 0) && (combarray[i] <= numberofbasicbricks) && (comblimits[combarray[i] - 1] > 0) && (combcounts[combarray[i] - 1] + 1 > comblimits[combarray[i] - 1])) {
+						combarray[i]++;
+					}
+
+					if ((combarray[i] > 0) && (combarray[i] <= numberofbasicbricks)) {
+						combcounts[combarray[i] - 1]++;
+					}
+				}
+
+				// skip combinations outside of the mass range
+				mass = getMassFromCombCounts(combcounts, combmasses);
+
+				while ((combarray[pointer] <= numberofbasicbricks) && (pointer < maximumbricksincombination - 1) && (((maximumcumulativemass > 0) && (mass > maximumcumulativemass)) || ((neutralprecursormass > 0) && (mass > neutralprecursormass)) || ((comblimits[combarray[pointer] - 1] > 0) && (combcounts[combarray[pointer] - 1] > comblimits[combarray[pointer] - 1])) || (combarray[0] > numberofbasicbricks))) {
+					pointer++;
+
+					if ((combarray[pointer] > 0) && (combarray[pointer] <= numberofbasicbricks)) {
+						combcounts[combarray[pointer] - 1]--;
+					}
+
+					combarray[pointer]++;
+
+					if ((combarray[pointer] > 0) && (combarray[pointer] <= numberofbasicbricks)) {
+						combcounts[combarray[pointer] - 1]++;
+					}
+
+					for (int i = pointer - 1; i >= 0; i--) {
+						if ((combarray[i] > 0) && (combarray[i] <= numberofbasicbricks)) {
+							combcounts[combarray[i] - 1]--;
+						}
+
+						combarray[i] = combarray[i + 1];
+						while ((combarray[i] > 0) && (combarray[i] <= numberofbasicbricks) && (comblimits[combarray[i] - 1] > 0) && (combcounts[combarray[i] - 1] + 1 > comblimits[combarray[i] - 1])) {
+							combarray[i]++;
+						}
+
+						if ((combarray[i] > 0) && (combarray[i] <= numberofbasicbricks)) {
+							combcounts[combarray[i] - 1]++;
+						}
+					}
+
+					mass = getMassFromCombCounts(combcounts, combmasses);
+				}
+
+				if ((combarray[pointer] > numberofbasicbricks) || ((maximumcumulativemass > 0) && (mass > maximumcumulativemass)) || ((neutralprecursormass > 0) && (mass > neutralprecursormass)) || ((comblimits[combarray[pointer] - 1] > 0) && (combcounts[combarray[pointer] - 1] > comblimits[combarray[pointer] - 1])) || (combarray[0] > numberofbasicbricks)) {
+					return false;
+				}
+
+			}
+
+			return true;
+
 		}
 		else  {
 
@@ -122,7 +446,7 @@ cBricksDatabase::cBricksDatabase() {
 
 
 int cBricksDatabase::loadFromPlainTextStream(ifstream &stream, string& errormessage, bool ignoreerrors, bool skiph2blocks) {
-	string s;
+	string s, tmps;
 	cBrick b;
 	size_t pos;
 	double mass;
@@ -133,6 +457,7 @@ int cBricksDatabase::loadFromPlainTextStream(ifstream &stream, string& errormess
 	bool error = false;
 	errormessage = "";
 	cSummaryFormula formula;
+	vector<int> lossids;
 	
 	bricks.clear();
 	while (stream.good()) {
@@ -200,6 +525,19 @@ int cBricksDatabase::loadFromPlainTextStream(ifstream &stream, string& errormess
 			break;
 		}
 
+		// load the list of losses
+		pos = s.find('\t');
+		if (pos != string::npos) {
+			tmps = s.substr(0, pos);
+			b.setLosses(tmps);
+			addLossToMap(tmps, lossids);
+			b.setLossIDs(lossids);
+			s = s.substr(pos + 1);
+		}
+		else {
+			// nothing to do - compatibility with the old format of database
+		}
+
 		// load references
 		#if OS_TYPE != WIN
 			if ((s.size() > 0) && (s.back() == '\r')) {
@@ -248,6 +586,7 @@ void cBricksDatabase::storeToPlainTextStream(ofstream &stream) {
 		stream << bricks[i].getAcronymsAsString() << "\t";
 		stream << bricks[i].getSummary() << "\t";
 		stream << std::fixed << std::setprecision(10) << bricks[i].getMass() << "\t";
+		stream << bricks[i].getLosses() << "\t";
 		stream << bricks[i].getReferencesAsString() << endl;
 	}
 }
@@ -278,7 +617,8 @@ cBrick& cBricksDatabase::operator[](int position) {
 double cBricksDatabase::getMassOfComposition(vector<int>& combarray, int numberofbasicbricks) {
 	double mass = 0;
 	int i = 0;
-	while (i < (int)combarray.size()) {
+	int size = (int)combarray.size();
+	while (i < size) {
 		if ((combarray[i] > 0) && (combarray[i] <= numberofbasicbricks)) {
 			mass += bricks[combarray[i] - 1].getMass();
 		}
@@ -448,6 +788,10 @@ string cBricksDatabase::getTagNameOfTPeptide(string& tcomposition) {
 
 void cBricksDatabase::clear() {
 	bricks.clear();
+	lossorders.clear();
+	lossmasses.clear();
+	losssummaries.clear();
+	lossmaps.clear();
 }
 
 
@@ -543,6 +887,11 @@ void cBricksDatabase::store(ofstream& os) {
 	for (int i = 0; i < (int)bricks.size(); i++) {
 		bricks[i].store(os);
 	}
+
+	storeStringIntMap(lossorders, os);
+	storeDoubleVector(lossmasses, os);
+	storeStringVector(losssummaries, os);
+	storeStringIntMapVector(lossmaps, os);
 }
 
 
@@ -555,6 +904,11 @@ void cBricksDatabase::load(ifstream& is) {
 	for (int i = 0; i < (int)bricks.size(); i++) {
 		bricks[i].load(is);
 	}
+
+	loadStringIntMap(lossorders, is);
+	loadDoubleVector(lossmasses, is);
+	loadStringVector(losssummaries, is);
+	loadStringIntMapVector(lossmaps, is);
 }
 
 
@@ -594,3 +948,38 @@ bool cBricksDatabase::checkKetideBlocks(cBrick& brickseries, bool regularblockso
 	return false;
 }
 
+
+double cBricksDatabase::getMassOfNeutralLosses(vector<int>& lossids) {
+	int size = (int)lossmasses.size();
+	double mass = 0;
+	for (auto& it : lossids) {
+		if (it < size) {
+			mass += lossmasses[it];
+		}
+	}
+	return mass;
+}
+
+
+string cBricksDatabase::getSummaryFormulaOfNeutralLosses(vector<int>& lossids) {
+	int size = (int)losssummaries.size();
+	string summary = "";
+	for (auto& it : lossids) {
+		if (it < size) {
+			summary += losssummaries[it];
+		}
+	}
+	return summary;
+}
+
+
+void cBricksDatabase::getMapOfNeutralLosses(vector<int>& lossids, map<string, int>& summarymap) {
+	int size = (int)lossmaps.size();
+	summarymap.clear();
+	for (auto& it : lossids) {
+		if (it < size) {
+			mergeMaps(lossmaps[it], summarymap);
+		}
+	}
+}
+
diff --git a/CycloBranch/core/cBricksDatabase.h b/CycloBranch/core/cBricksDatabase.h
index 76dac2f..1f2d35e 100644
--- a/CycloBranch/core/cBricksDatabase.h
+++ b/CycloBranch/core/cBricksDatabase.h
@@ -67,18 +67,61 @@ class cBricksDatabase {
 
 	vector<cBrick> bricks;
 
+	map<string, int> lossorders;
+
+	vector<double> lossmasses;
+	vector<string> losssummaries;
+	vector< map<string, int> > lossmaps;
+	
+	void addLossToMap(string& lossstr, vector<int>& lossids);
+
+	double getMassFromCombCounts(vector<int>& combcounts, vector<double>& combmasses);
+
+
 public:
+	
+	
+	/**
+		\brief Get next combination of bricks.
+		\param combarray reference to an input/output vector of integers
+		\param numberofbasicbricks initial number of bricks in a database
+		\param maximumbricksincombination maximum number of combined bricks
+		\param maximumcumulativemass maximum cummulative mass of combined bricks
+		\param neutralprecursormass neutral precursor mass
+		\retval bool true when a valid vector is stored in combarray, false when all valid vectors were already generated
+	*/
+	bool nextCombination(vector<int>& combarray, int numberofbasicbricks, int maximumbricksincombination, double maximumcumulativemass, double neutralprecursormass);
+
+
+	/**
+		\brief Get next combination of bricks.
+		\param combarray reference to an input/output vector of integers
+		\param combcounts reference to an input/output vector containing counts of elements in \a combarray
+		\param combmasses reference to an input vector containing masses of elements in \a combarray
+		\param mass sum of masses of blocks
+		\param numberofbasicbricks initial number of bricks in a database
+		\param maximumbricksincombination maximum number of combined bricks
+		\param maximumcumulativemass maximum cummulative mass of combined bricks
+		\param neutralprecursormass neutral precursor mass
+		\retval bool true when a valid vector is stored in combarray, false when all valid vectors were already generated
+	*/
+	bool nextCombinationFast(vector<int>& combarray, vector<int>& combcounts, vector<double>& combmasses, double& mass, int numberofbasicbricks, int maximumbricksincombination, double maximumcumulativemass, double neutralprecursormass);
+
 
 	/**
 		\brief Get next combination of bricks.
 		\param combarray reference to an input/output vector of integers
+		\param combcounts reference to an input/output vector containing counts of elements in \a combarray
+		\param comblimits reference to an input vector containing maximum allowed numbers of elements in \a combarray
+		\param combmasses reference to an input vector containing masses of elements in \a combarray
+		\param mass sum of masses of blocks
 		\param numberofbasicbricks initial number of bricks in a database
 		\param maximumbricksincombination maximum number of combined bricks
 		\param maximumcumulativemass maximum cummulative mass of combined bricks
 		\param neutralprecursormass neutral precursor mass 
 		\retval bool true when a valid vector is stored in combarray, false when all valid vectors were already generated
 	*/ 
-	bool nextCombination(vector<int>& combarray, int numberofbasicbricks, int maximumbricksincombination, double maximumcumulativemass, double neutralprecursormass);
+	bool nextCombinationFastLimited(vector<int>& combarray, vector<int>& combcounts, vector<int>& comblimits, vector<double>& combmasses, double& mass, int numberofbasicbricks, int maximumbricksincombination, double maximumcumulativemass, double neutralprecursormass);
 
 
 	/**
@@ -242,6 +285,29 @@ class cBricksDatabase {
 	bool checkKetideBlocks(cBrick& brickseries, bool regularblocksorder);
 
 
+	/**
+		\brief Get the summary mass of neutral losses.
+		\param lossids a vector of ids of neutral losses
+		\retval double mass
+	*/
+	double getMassOfNeutralLosses(vector<int>& lossids);
+
+
+	/**
+		\brief Get the summary formula of neutral losses.
+		\param lossids a vector of ids of neutral losses
+		\retval string formula
+	*/
+	string getSummaryFormulaOfNeutralLosses(vector<int>& lossids);
+
+
+	/**
+		\brief Get the summary map of neutral losses.
+		\param lossids an input vector of ids of neutral losses
+		\param summarymap an output map of atoms
+	*/
+	void getMapOfNeutralLosses(vector<int>& lossids, map<string, int>& summarymap);
+
 };
 
 
diff --git a/CycloBranch/core/cCandidate.cpp b/CycloBranch/core/cCandidate.cpp
index 2f13763..f1d1bcf 100644
--- a/CycloBranch/core/cCandidate.cpp
+++ b/CycloBranch/core/cCandidate.cpp
@@ -738,7 +738,7 @@ void cCandidate::getPermutationsOfBranches(vector<TRotationInfo>& tpermutations)
 }
 
 
-double cCandidate::calculatePrecursorMass(cBricksDatabase& brickdatabasewithcombinations, cParameters* parameters) {
+double cCandidate::calculatePrecursorMassFromBricks(cBricksDatabase& brickdatabasewithcombinations, cParameters* parameters) {
 	cBrick b;
 	vector<int> bricks;
 	b.setComposition(internalcomposition, false);
@@ -749,30 +749,29 @@ double cCandidate::calculatePrecursorMass(cBricksDatabase& brickdatabasewithcomb
 	}
 	
 	double mass = 0;
-	switch (parameters->peptidetype)
-	{
-	case linear:
-		mass = parameters->iondefinitions[precursor_ion].massdifference + parameters->searchedmodifications[startmodifID].massdifference + parameters->searchedmodifications[endmodifID].massdifference;
-		break;
-	case cyclic: 
-		mass = parameters->iondefinitions[cyclic_precursor_ion].massdifference;
-		break;
-	case branched:
-		mass = parameters->iondefinitions[precursor_ion].massdifference + parameters->searchedmodifications[startmodifID].massdifference + parameters->searchedmodifications[endmodifID].massdifference + parameters->searchedmodifications[middlemodifID].massdifference;
-		break;
-	case branchcyclic:
-		mass = parameters->iondefinitions[cyclic_precursor_ion].massdifference + parameters->searchedmodifications[middlemodifID].massdifference;
-		break;
-	case linearpolyketide:
-		// not supported because of terminal ambiguities H- -OH, H- -H, OH- -OH
-		break;
-	case cyclicpolyketide:
-		mass = parameters->iondefinitions[cyclic_polyketide_precursor_ion].massdifference;
-		break;
-	case other:
-		break;
-	default:
-		break;
+	switch (parameters->peptidetype) {
+		case linear:
+			mass = parameters->iondefinitions[precursor_ion].massdifference + parameters->searchedmodifications[startmodifID].massdifference + parameters->searchedmodifications[endmodifID].massdifference;
+			break;
+		case cyclic: 
+			mass = parameters->iondefinitions[cyclic_precursor_ion].massdifference;
+			break;
+		case branched:
+			mass = parameters->iondefinitions[precursor_ion].massdifference + parameters->searchedmodifications[startmodifID].massdifference + parameters->searchedmodifications[endmodifID].massdifference + parameters->searchedmodifications[middlemodifID].massdifference;
+			break;
+		case branchcyclic:
+			mass = parameters->iondefinitions[cyclic_precursor_ion].massdifference + parameters->searchedmodifications[middlemodifID].massdifference;
+			break;
+		case linearpolyketide:
+			// not supported because of terminal ambiguities H- -OH, H- -H, OH- -OH
+			break;
+		case cyclicpolyketide:
+			mass = parameters->iondefinitions[cyclic_polyketide_precursor_ion].massdifference;
+			break;
+		case other:
+			break;
+		default:
+			break;
 	}
 	
 	for (int i = 0; i < (int)bricks.size(); i++) {
@@ -785,6 +784,7 @@ double cCandidate::calculatePrecursorMass(cBricksDatabase& brickdatabasewithcomb
 
 bool cCandidate::isEqualTo(cCandidate& candidate) {
 	if ((internalcomposition.compare(candidate.internalcomposition) == 0)
+		&& (name.compare(candidate.name) == 0)
 		&& (summary.getSummary().compare(candidate.summary.getSummary()) == 0) 
 		&& (summary.isPartial() == candidate.summary.isPartial())
 		&& (startmodifID == candidate.startmodifID)
@@ -986,7 +986,7 @@ void cCandidate::getBranchCyclicRotations(vector<cCandidate>& branchcyclicrotati
 }
 
 
-cSummaryFormula cCandidate::calculateSummaryFormula(cParameters& parameters, ePeptideType peptidetype, double precursormass) {
+cSummaryFormula cCandidate::calculateSummaryFormulaFromBricks(cParameters& parameters, ePeptideType peptidetype, double precursormass) {
 	cBrick b;
 	vector<int> bricks;
 	b.setComposition(internalcomposition, false);
@@ -999,36 +999,35 @@ cSummaryFormula cCandidate::calculateSummaryFormula(cParameters& parameters, ePe
 		return formula;
 	}
 
-	switch (peptidetype)
-	{
-	case linear:
-		summary = "H2O";
-		formula.addFormula(summary);
-		formula.addFormula(parameters.searchedmodifications[startmodifID].summary);
-		formula.addFormula(parameters.searchedmodifications[endmodifID].summary);
-		break;
-	case cyclic: 
-		break;
-	case branched:
-		summary = "H2O";
-		formula.addFormula(summary);
-		formula.addFormula(parameters.searchedmodifications[startmodifID].summary);
-		formula.addFormula(parameters.searchedmodifications[endmodifID].summary);
-		formula.addFormula(parameters.searchedmodifications[middlemodifID].summary);
-		break;
-	case branchcyclic:
-		formula.addFormula(parameters.searchedmodifications[middlemodifID].summary);
-		break;
-	case linearpolyketide:
-		formula.addFormula(parameters.searchedmodifications[startmodifID].summary);
-		formula.addFormula(parameters.searchedmodifications[endmodifID].summary);
-		break;
-	case cyclicpolyketide:
-		break;
-	case other:
-		break;
-	default:
-		break;
+	switch (peptidetype) {
+		case linear:
+			summary = "H2O";
+			formula.addFormula(summary);
+			formula.addFormula(parameters.searchedmodifications[startmodifID].summary);
+			formula.addFormula(parameters.searchedmodifications[endmodifID].summary);
+			break;
+		case cyclic: 
+			break;
+		case branched:
+			summary = "H2O";
+			formula.addFormula(summary);
+			formula.addFormula(parameters.searchedmodifications[startmodifID].summary);
+			formula.addFormula(parameters.searchedmodifications[endmodifID].summary);
+			formula.addFormula(parameters.searchedmodifications[middlemodifID].summary);
+			break;
+		case branchcyclic:
+			formula.addFormula(parameters.searchedmodifications[middlemodifID].summary);
+			break;
+		case linearpolyketide:
+			formula.addFormula(parameters.searchedmodifications[startmodifID].summary);
+			formula.addFormula(parameters.searchedmodifications[endmodifID].summary);
+			break;
+		case cyclicpolyketide:
+			break;
+		case other:
+			break;
+		default:
+			break;
 	}
 
 	summary = parameters.precursoradduct.empty()?"":"H-1";
@@ -1309,43 +1308,45 @@ string& cCandidate::getPathAsString() {
 
 
 void cCandidate::setRealPeptideName(cBricksDatabase& bricksdatabase, ePeptideType peptidetype) {
-	switch (peptidetype)
-	{
-	case linear:
-	case cyclic:
-	case linearpolyketide:
-	case cyclicpolyketide:
-		realpeptidename = bricksdatabase.getRealName(internalcomposition);
-		break;
-	case branched:
-	case branchcyclic:
-		realpeptidename = getRealNameTComposition(bricksdatabase);
-		break;
-	case other:
-	default:
-		realpeptidename = "";
-		break;
+	switch (peptidetype) {
+		case linear:
+		case cyclic:
+		case linearpolyketide:
+		case cyclicpolyketide:
+			realpeptidename = bricksdatabase.getRealName(internalcomposition);
+			break;
+		case branched:
+		case branchcyclic:
+			realpeptidename = getRealNameTComposition(bricksdatabase);
+			break;
+		case other:
+			realpeptidename = "";
+			break;
+		default:
+			realpeptidename = "";
+			break;
 	}
 }
 
 
 void cCandidate::setAcronymPeptideNameWithHTMLReferences(cBricksDatabase& bricksdatabase, ePeptideType peptidetype) {
-	switch (peptidetype)
-	{
-	case linear:
-	case cyclic:
-	case linearpolyketide:
-	case cyclicpolyketide:
-		acronympeptidename = bricksdatabase.getAcronymName(internalcomposition, true);
-		break;
-	case branched:
-	case branchcyclic:
-		acronympeptidename = getAcronymsTComposition(bricksdatabase);
-		break;
-	case other:
-	default:
-		acronympeptidename = "";
-		break;
+	switch (peptidetype) {
+		case linear:
+		case cyclic:
+		case linearpolyketide:
+		case cyclicpolyketide:
+			acronympeptidename = bricksdatabase.getAcronymName(internalcomposition, true);
+			break;
+		case branched:
+		case branchcyclic:
+			acronympeptidename = getAcronymsTComposition(bricksdatabase);
+			break;
+		case other:
+			acronympeptidename = "";
+			break;
+		default:
+			acronympeptidename = "";
+			break;
 	}
 }
 
diff --git a/CycloBranch/core/cCandidate.h b/CycloBranch/core/cCandidate.h
index 623085e..ad51c2b 100644
--- a/CycloBranch/core/cCandidate.h
+++ b/CycloBranch/core/cCandidate.h
@@ -313,12 +313,12 @@ class cCandidate {
 
 
 	/**
-		\brief Calculate the precursor mass of the peptide sequence candidate.
+		\brief Calculate the precursor mass of the peptide sequence candidate from bricks.
 		\param brickdatabasewithcombinations reference to an input database of bricks with combinations of bricks
 		\param parameters a pointer to the parameters of the application
 		\retval double precursor mass of the candidate
 	*/ 
-	double calculatePrecursorMass(cBricksDatabase& brickdatabasewithcombinations, cParameters* parameters);
+	double calculatePrecursorMassFromBricks(cBricksDatabase& brickdatabasewithcombinations, cParameters* parameters);
 
 
 	/**
@@ -457,7 +457,7 @@ class cCandidate {
 		\param precursormass experimantal precursor mass
 		\retval string summary formula
 	*/ 
-	cSummaryFormula calculateSummaryFormula(cParameters& parameters, ePeptideType peptidetype, double precursormass = 0);
+	cSummaryFormula calculateSummaryFormulaFromBricks(cParameters& parameters, ePeptideType peptidetype, double precursormass = 0);
 
 
 	/**
diff --git a/CycloBranch/core/cDeNovoGraph.cpp b/CycloBranch/core/cDeNovoGraph.cpp
index b10b76a..8d83a8c 100644
--- a/CycloBranch/core/cDeNovoGraph.cpp
+++ b/CycloBranch/core/cDeNovoGraph.cpp
@@ -178,471 +178,470 @@ int cDeNovoGraph::createGraph(bool& terminatecomputation) {
 	string negativeshiftsummary = (parameters->precursorcharge > 0)?"":"H-2+-2";
 
 	// insert system nodes
-	switch (parameters->peptidetype)
-	{
-	case cyclic:
-		node.clear();
-		node.setMZRatio(0);
-		node.setIntensity(0);
-		node.addIonAnnotation(b_ion);
-		graph.push_back(node);
-
-		node.clear();
-		node.setMZRatio(parameters->iondefinitions[b_ion].massdifference + negativeshift);
-		node.setIntensity(0);
-		node.addIonAnnotation(b_ion);
-		graph.push_back(node);
-
-		edge.clear();
-		edge.composition = "0";
-		tmpformula.clear();
-		tmpformula.addFormula(parameters->iondefinitions[b_ion].summary);
-		tmpformula.addFormula(negativeshiftsummary);
-		edge.summary = tmpformula.getSummary();
-		edge.targetnode = 1;
-		edge.targetion = b_ion;
-		edge.massdifference = graph[edge.targetnode].getMZRatio();
-		graph[0].insertTempEdge(edge);
-
-		lastsystemnode = (int)graph.size() - 1;
-		startnode = 1;
-		break;
-	case linear:
-	case branched:
-		node.clear();
-		node.setMZRatio(0);
-		node.setIntensity(0);
-		node.addIonAnnotation(b_ion);
-		node.addIonAnnotation(y_ion);
-		graph.push_back(node);
-
-		node.clear();
-		node.setMZRatio(parameters->iondefinitions[b_ion].massdifference + negativeshift);
-		node.setIntensity(0);
-		node.addIonAnnotation(b_ion);
-		graph.push_back(node);
-
-		node.clear();
-		node.setMZRatio(parameters->iondefinitions[y_ion].massdifference + negativeshift);
-		node.setIntensity(0);
-		node.addIonAnnotation(y_ion);
-		graph.push_back(node);
-
-		edge.clear();
-		edge.composition = "0";
-		tmpformula.clear();
-		tmpformula.addFormula(parameters->iondefinitions[b_ion].summary);
-		tmpformula.addFormula(negativeshiftsummary);
-		edge.summary = tmpformula.getSummary();
-		edge.targetnode = 1;
-		edge.targetion = b_ion;
-		edge.massdifference = graph[edge.targetnode].getMZRatio();
-		graph[0].insertTempEdge(edge);
-
-		edge.clear();
-		edge.composition = "0";
-		tmpformula.clear();
-		tmpformula.addFormula(parameters->iondefinitions[y_ion].summary);
-		tmpformula.addFormula(negativeshiftsummary);
-		edge.summary = tmpformula.getSummary();
-		edge.targetnode = 2;
-		edge.targetion = y_ion;
-		edge.massdifference = graph[edge.targetnode].getMZRatio();
-		graph[0].insertTempEdge(edge);
-
-		targetnode = 2;
-
-		for (i = 1; i < (int)parameters->searchedmodifications.size(); i++) {
+	switch (parameters->peptidetype) {
+		case cyclic:
+			node.clear();
+			node.setMZRatio(0);
+			node.setIntensity(0);
+			node.addIonAnnotation(b_ion);
+			graph.push_back(node);
+
+			node.clear();
+			node.setMZRatio(parameters->iondefinitions[b_ion].massdifference + negativeshift);
+			node.setIntensity(0);
+			node.addIonAnnotation(b_ion);
+			graph.push_back(node);
+
+			edge.clear();
+			edge.composition = "0";
+			tmpformula.clear();
+			tmpformula.addFormula(parameters->iondefinitions[b_ion].summary);
+			tmpformula.addFormula(negativeshiftsummary);
+			edge.summary = tmpformula.getSummary();
+			edge.targetnode = 1;
+			edge.targetion = b_ion;
+			edge.massdifference = graph[edge.targetnode].getMZRatio();
+			graph[0].insertTempEdge(edge);
+
+			lastsystemnode = (int)graph.size() - 1;
+			startnode = 1;
+			break;
+		case linear:
+		case branched:
+			node.clear();
+			node.setMZRatio(0);
+			node.setIntensity(0);
+			node.addIonAnnotation(b_ion);
+			node.addIonAnnotation(y_ion);
+			graph.push_back(node);
+
+			node.clear();
+			node.setMZRatio(parameters->iondefinitions[b_ion].massdifference + negativeshift);
+			node.setIntensity(0);
+			node.addIonAnnotation(b_ion);
+			graph.push_back(node);
+
+			node.clear();
+			node.setMZRatio(parameters->iondefinitions[y_ion].massdifference + negativeshift);
+			node.setIntensity(0);
+			node.addIonAnnotation(y_ion);
+			graph.push_back(node);
+
+			edge.clear();
+			edge.composition = "0";
+			tmpformula.clear();
+			tmpformula.addFormula(parameters->iondefinitions[b_ion].summary);
+			tmpformula.addFormula(negativeshiftsummary);
+			edge.summary = tmpformula.getSummary();
+			edge.targetnode = 1;
+			edge.targetion = b_ion;
+			edge.massdifference = graph[edge.targetnode].getMZRatio();
+			graph[0].insertTempEdge(edge);
+
+			edge.clear();
+			edge.composition = "0";
+			tmpformula.clear();
+			tmpformula.addFormula(parameters->iondefinitions[y_ion].summary);
+			tmpformula.addFormula(negativeshiftsummary);
+			edge.summary = tmpformula.getSummary();
+			edge.targetnode = 2;
+			edge.targetion = y_ion;
+			edge.massdifference = graph[edge.targetnode].getMZRatio();
+			graph[0].insertTempEdge(edge);
+
+			targetnode = 2;
+
+			for (i = 1; i < (int)parameters->searchedmodifications.size(); i++) {
 			
-			if (parameters->searchedmodifications[i].nterminal) {
-				node.clear();
-				node.setMZRatio(parameters->iondefinitions[b_ion].massdifference + parameters->searchedmodifications[i].massdifference + negativeshift);
-				node.setIntensity(0);
-				node.addIonAnnotation(b_ion);
-				graph.push_back(node);
-
-				edge.clear();
-				edge.composition = "0";	
-				edge.startmodifID = i;
-				tmpformula.clear();
-				tmpformula.addFormula(parameters->iondefinitions[b_ion].summary);
-				tmpformula.addFormula(parameters->searchedmodifications[i].summary);
-				tmpformula.addFormula(negativeshiftsummary);
-				edge.summary = tmpformula.getSummary();
-				targetnode++;
-				edge.targetnode = targetnode;
-				edge.targetion = b_ion;
-				edge.massdifference = graph[edge.targetnode].getMZRatio();
+				if (parameters->searchedmodifications[i].nterminal) {
+					node.clear();
+					node.setMZRatio(parameters->iondefinitions[b_ion].massdifference + parameters->searchedmodifications[i].massdifference + negativeshift);
+					node.setIntensity(0);
+					node.addIonAnnotation(b_ion);
+					graph.push_back(node);
+
+					edge.clear();
+					edge.composition = "0";	
+					edge.startmodifID = i;
+					tmpformula.clear();
+					tmpformula.addFormula(parameters->iondefinitions[b_ion].summary);
+					tmpformula.addFormula(parameters->searchedmodifications[i].summary);
+					tmpformula.addFormula(negativeshiftsummary);
+					edge.summary = tmpformula.getSummary();
+					targetnode++;
+					edge.targetnode = targetnode;
+					edge.targetion = b_ion;
+					edge.massdifference = graph[edge.targetnode].getMZRatio();
 				
-				graph[0].insertTempEdge(edge);
-			}
-
-			if (parameters->searchedmodifications[i].cterminal) {
-				node.clear();
-				node.setMZRatio(parameters->iondefinitions[y_ion].massdifference + parameters->searchedmodifications[i].massdifference + negativeshift);
-				node.setIntensity(0);
-				node.addIonAnnotation(y_ion);
-				graph.push_back(node);
-
-				edge.clear();
-				edge.composition = "0";
-				edge.startmodifID = i;
-				tmpformula.clear();
-				tmpformula.addFormula(parameters->iondefinitions[y_ion].summary);
-				tmpformula.addFormula(parameters->searchedmodifications[i].summary);
-				tmpformula.addFormula(negativeshiftsummary);
-				edge.summary = tmpformula.getSummary();
-				targetnode++;
-				edge.targetnode = targetnode;
-				edge.targetion = y_ion;
-				edge.massdifference = graph[edge.targetnode].getMZRatio();
-
-				graph[0].insertTempEdge(edge);
-			}
-
-		}
+					graph[0].insertTempEdge(edge);
+				}
 
-		lastsystemnode = (int)graph.size() - 1;
-		startnode = 1;
-		break;
-	case branchcyclic:
-		node.clear();
-		node.setMZRatio(0);
-		node.setIntensity(0);
-		node.addIonAnnotation(b_ion);
-		//node.addIonAnnotation(y_ion);
-		graph.push_back(node);
+				if (parameters->searchedmodifications[i].cterminal) {
+					node.clear();
+					node.setMZRatio(parameters->iondefinitions[y_ion].massdifference + parameters->searchedmodifications[i].massdifference + negativeshift);
+					node.setIntensity(0);
+					node.addIonAnnotation(y_ion);
+					graph.push_back(node);
+
+					edge.clear();
+					edge.composition = "0";
+					edge.startmodifID = i;
+					tmpformula.clear();
+					tmpformula.addFormula(parameters->iondefinitions[y_ion].summary);
+					tmpformula.addFormula(parameters->searchedmodifications[i].summary);
+					tmpformula.addFormula(negativeshiftsummary);
+					edge.summary = tmpformula.getSummary();
+					targetnode++;
+					edge.targetnode = targetnode;
+					edge.targetion = y_ion;
+					edge.massdifference = graph[edge.targetnode].getMZRatio();
+
+					graph[0].insertTempEdge(edge);
+				}
 
-		node.clear();
-		node.setMZRatio(parameters->iondefinitions[b_ion].massdifference + negativeshift);
-		node.setIntensity(0);
-		node.addIonAnnotation(b_ion);
-		graph.push_back(node);
+			}
 
-		//node.clear();
-		//node.setMZRatio(parameters->iondefinitions[y_ion].massdifference + negativeshift);
-		//node.setIntensity(0);
-		//node.addIonAnnotation(y_ion);
-		//graph.push_back(node);
-
-		edge.clear();
-		edge.composition = "0";
-		tmpformula.clear();
-		tmpformula.addFormula(parameters->iondefinitions[b_ion].summary);
-		tmpformula.addFormula(negativeshiftsummary);
-		edge.summary = tmpformula.getSummary();
-		edge.targetnode = 1;
-		edge.targetion = b_ion;
-		edge.massdifference = graph[edge.targetnode].getMZRatio();
-		graph[0].insertTempEdge(edge);
-
-		//edge.clear();
-		//edge.composition = "0";
-		//tmpformula.clear();
-		//tmpformula.addFormula(parameters->iondefinitions[y_ion].summary);
-		//tmpformula.addFormula(negativeshiftsummary);
-		//edge.summary = tmpformula.getSummary();
-		//edge.targetnode = 2;
-		//edge.targetion = y_ion;
-		//edge.massdifference = graph[edge.targetnode].getMZRatio();
-		//graph[0].insertTempEdge(edge);
-
-		/*
+			lastsystemnode = (int)graph.size() - 1;
+			startnode = 1;
+			break;
+		case branchcyclic:
+			node.clear();
+			node.setMZRatio(0);
+			node.setIntensity(0);
+			node.addIonAnnotation(b_ion);
+			//node.addIonAnnotation(y_ion);
+			graph.push_back(node);
+
+			node.clear();
+			node.setMZRatio(parameters->iondefinitions[b_ion].massdifference + negativeshift);
+			node.setIntensity(0);
+			node.addIonAnnotation(b_ion);
+			graph.push_back(node);
+
+			//node.clear();
+			//node.setMZRatio(parameters->iondefinitions[y_ion].massdifference + negativeshift);
+			//node.setIntensity(0);
+			//node.addIonAnnotation(y_ion);
+			//graph.push_back(node);
+
+			edge.clear();
+			edge.composition = "0";
+			tmpformula.clear();
+			tmpformula.addFormula(parameters->iondefinitions[b_ion].summary);
+			tmpformula.addFormula(negativeshiftsummary);
+			edge.summary = tmpformula.getSummary();
+			edge.targetnode = 1;
+			edge.targetion = b_ion;
+			edge.massdifference = graph[edge.targetnode].getMZRatio();
+			graph[0].insertTempEdge(edge);
+
+			//edge.clear();
+			//edge.composition = "0";
+			//tmpformula.clear();
+			//tmpformula.addFormula(parameters->iondefinitions[y_ion].summary);
+			//tmpformula.addFormula(negativeshiftsummary);
+			//edge.summary = tmpformula.getSummary();
+			//edge.targetnode = 2;
+			//edge.targetion = y_ion;
+			//edge.massdifference = graph[edge.targetnode].getMZRatio();
+			//graph[0].insertTempEdge(edge);
+
+			/*
 		
-		targetnode = 2;
-
-		for (i = 1; i < (int)parameters->searchedmodifications.size(); i++) {
-
-			if (parameters->searchedmodifications[i].nterminal) {
-				node.clear();
-				node.setMZRatio(parameters->iondefinitions[b_ion].massdifference + parameters->searchedmodifications[i].massdifference + negativeshift);
-				node.setIntensity(0);
-				node.addIonAnnotation(b_ion);
-				graph.push_back(node);
-
-				edge.clear();
-				edge.composition = "0";	
-				edge.startmodifID = i;
-				tmpformula.clear();
-				tmpformula.addFormula(parameters->iondefinitions[b_ion].summary);
-				tmpformula.addFormula(parameters->searchedmodifications[i].summary);
-				tmpformula.addFormula(negativeshiftsummary);
-				edge.summary = tmpformula.getSummary();
-				targetnode++;
-				edge.targetnode = targetnode;
-				edge.targetion = b_ion;
-				edge.massdifference = graph[edge.targetnode].getMZRatio();
+			targetnode = 2;
+
+			for (i = 1; i < (int)parameters->searchedmodifications.size(); i++) {
+
+				if (parameters->searchedmodifications[i].nterminal) {
+					node.clear();
+					node.setMZRatio(parameters->iondefinitions[b_ion].massdifference + parameters->searchedmodifications[i].massdifference + negativeshift);
+					node.setIntensity(0);
+					node.addIonAnnotation(b_ion);
+					graph.push_back(node);
+
+					edge.clear();
+					edge.composition = "0";	
+					edge.startmodifID = i;
+					tmpformula.clear();
+					tmpformula.addFormula(parameters->iondefinitions[b_ion].summary);
+					tmpformula.addFormula(parameters->searchedmodifications[i].summary);
+					tmpformula.addFormula(negativeshiftsummary);
+					edge.summary = tmpformula.getSummary();
+					targetnode++;
+					edge.targetnode = targetnode;
+					edge.targetion = b_ion;
+					edge.massdifference = graph[edge.targetnode].getMZRatio();
 				
-				graph[0].insertTempEdge(edge);
-			}
-
-			if (parameters->searchedmodifications[i].cterminal) {
-				node.clear();
-				node.setMZRatio(parameters->iondefinitions[y_ion].massdifference + parameters->searchedmodifications[i].massdifference + negativeshift);
-				node.setIntensity(0);
-				node.addIonAnnotation(y_ion);
-				graph.push_back(node);
-
-				edge.clear();
-				edge.composition = "0";
-				edge.startmodifID = i;
-				tmpformula.clear();
-				tmpformula.addFormula(parameters->iondefinitions[y_ion].summary);
-				tmpformula.addFormula(parameters->searchedmodifications[i].summary);
-				tmpformula.addFormula(negativeshiftsummary);
-				edge.summary = tmpformula.getSummary();
-				targetnode++;
-				edge.targetnode = targetnode;
-				edge.targetion = y_ion;
-				edge.massdifference = graph[edge.targetnode].getMZRatio();
-
-				graph[0].insertTempEdge(edge);
-			}
-
-		}
-		*/
-
-		lastsystemnode = (int)graph.size() - 1;
-		startnode = 1;
-		break;
-	case linearpolyketide:
-		node.clear();
-		node.setMZRatio(0);
-		node.setIntensity(0);
-		node.addIonAnnotation(l1h_ion);
-		node.addIonAnnotation(l2h_ion);
-		node.addIonAnnotation(l1oh_ion);
-		node.addIonAnnotation(l2oh_ion);
-		graph.push_back(node);
-
-		node.clear();
-		node.setMZRatio(parameters->iondefinitions[l1h_ion].massdifference + negativeshift);
-		node.setIntensity(0);
-		node.addIonAnnotation(l1h_ion);
-		graph.push_back(node);
-
-		node.clear();
-		node.setMZRatio(parameters->iondefinitions[l2h_ion].massdifference + negativeshift);
-		node.setIntensity(0);
-		node.addIonAnnotation(l2h_ion);
-		graph.push_back(node);
-
-		node.clear();
-		node.setMZRatio(parameters->iondefinitions[l1oh_ion].massdifference + negativeshift);
-		node.setIntensity(0);
-		node.addIonAnnotation(l1oh_ion);
-		graph.push_back(node);
+					graph[0].insertTempEdge(edge);
+				}
 
-		node.clear();
-		node.setMZRatio(parameters->iondefinitions[l2oh_ion].massdifference + negativeshift);
-		node.setIntensity(0);
-		node.addIonAnnotation(l2oh_ion);
-		graph.push_back(node);
+				if (parameters->searchedmodifications[i].cterminal) {
+					node.clear();
+					node.setMZRatio(parameters->iondefinitions[y_ion].massdifference + parameters->searchedmodifications[i].massdifference + negativeshift);
+					node.setIntensity(0);
+					node.addIonAnnotation(y_ion);
+					graph.push_back(node);
+
+					edge.clear();
+					edge.composition = "0";
+					edge.startmodifID = i;
+					tmpformula.clear();
+					tmpformula.addFormula(parameters->iondefinitions[y_ion].summary);
+					tmpformula.addFormula(parameters->searchedmodifications[i].summary);
+					tmpformula.addFormula(negativeshiftsummary);
+					edge.summary = tmpformula.getSummary();
+					targetnode++;
+					edge.targetnode = targetnode;
+					edge.targetion = y_ion;
+					edge.massdifference = graph[edge.targetnode].getMZRatio();
+
+					graph[0].insertTempEdge(edge);
+				}
 
-		edge.clear();
-		edge.composition = "0";
-		tmpformula.clear();
-		tmpformula.addFormula(parameters->iondefinitions[l1h_ion].summary);
-		tmpformula.addFormula(negativeshiftsummary);
-		edge.summary = tmpformula.getSummary();
-		edge.targetnode = 1;
-		edge.targetion = l1h_ion;
-		edge.massdifference = graph[edge.targetnode].getMZRatio();
-		graph[0].insertTempEdge(edge);
-
-		edge.clear();
-		edge.composition = "0";
-		tmpformula.clear();
-		tmpformula.addFormula(parameters->iondefinitions[l2h_ion].summary);
-		tmpformula.addFormula(negativeshiftsummary);
-		edge.summary = tmpformula.getSummary();
-		edge.targetnode = 2;
-		edge.targetion = l2h_ion;
-		edge.massdifference = graph[edge.targetnode].getMZRatio();
-		graph[0].insertTempEdge(edge);
-
-		edge.clear();
-		edge.composition = "0";
-		tmpformula.clear();
-		tmpformula.addFormula(parameters->iondefinitions[l1oh_ion].summary);
-		tmpformula.addFormula(negativeshiftsummary);
-		edge.summary = tmpformula.getSummary();
-		edge.targetnode = 3;
-		edge.targetion = l1oh_ion;
-		edge.massdifference = graph[edge.targetnode].getMZRatio();
-		graph[0].insertTempEdge(edge);
-
-		edge.clear();
-		edge.composition = "0";
-		tmpformula.clear();
-		tmpformula.addFormula(parameters->iondefinitions[l2oh_ion].summary);
-		tmpformula.addFormula(negativeshiftsummary);
-		edge.summary = tmpformula.getSummary();
-		edge.targetnode = 4;
-		edge.targetion = l2oh_ion;
-		edge.massdifference = graph[edge.targetnode].getMZRatio();
-		graph[0].insertTempEdge(edge);
-
-		targetnode = 4;
-
-		for (i = 1; i < (int)parameters->searchedmodifications.size(); i++) {	
-
-			if (parameters->searchedmodifications[i].nterminal) {
-				node.clear();
-				node.setMZRatio(parameters->iondefinitions[l1h_ion].massdifference + parameters->searchedmodifications[i].massdifference + negativeshift);
-				node.setIntensity(0);
-				node.addIonAnnotation(l1h_ion);
-				graph.push_back(node);
-
-				edge.clear();
-				edge.composition = "0";	
-				edge.startmodifID = i;
-				tmpformula.clear();
-				tmpformula.addFormula(parameters->iondefinitions[l1h_ion].summary);
-				tmpformula.addFormula(parameters->searchedmodifications[i].summary);
-				tmpformula.addFormula(negativeshiftsummary);
-				edge.summary = tmpformula.getSummary();
-				targetnode++;
-				edge.targetnode = targetnode;
-				edge.targetion = l1h_ion;
-				edge.massdifference = graph[edge.targetnode].getMZRatio();
-
-				graph[0].insertTempEdge(edge);
-
-				node.clear();
-				node.setMZRatio(parameters->iondefinitions[l2h_ion].massdifference + parameters->searchedmodifications[i].massdifference + negativeshift);
-				node.setIntensity(0);
-				node.addIonAnnotation(l2h_ion);
-				graph.push_back(node);
-
-				edge.clear();
-				edge.composition = "0";
-				edge.startmodifID = i;
-				tmpformula.clear();
-				tmpformula.addFormula(parameters->iondefinitions[l2h_ion].summary);
-				tmpformula.addFormula(parameters->searchedmodifications[i].summary);
-				tmpformula.addFormula(negativeshiftsummary);
-				edge.summary = tmpformula.getSummary();
-				targetnode++;
-				edge.targetnode = targetnode;
-				edge.targetion = l2h_ion;
-				edge.massdifference = graph[edge.targetnode].getMZRatio();
-
-				graph[0].insertTempEdge(edge);
 			}
+			*/
+
+			lastsystemnode = (int)graph.size() - 1;
+			startnode = 1;
+			break;
+		case linearpolyketide:
+			node.clear();
+			node.setMZRatio(0);
+			node.setIntensity(0);
+			node.addIonAnnotation(l1h_ion);
+			node.addIonAnnotation(l2h_ion);
+			node.addIonAnnotation(l1oh_ion);
+			node.addIonAnnotation(l2oh_ion);
+			graph.push_back(node);
+
+			node.clear();
+			node.setMZRatio(parameters->iondefinitions[l1h_ion].massdifference + negativeshift);
+			node.setIntensity(0);
+			node.addIonAnnotation(l1h_ion);
+			graph.push_back(node);
+
+			node.clear();
+			node.setMZRatio(parameters->iondefinitions[l2h_ion].massdifference + negativeshift);
+			node.setIntensity(0);
+			node.addIonAnnotation(l2h_ion);
+			graph.push_back(node);
+
+			node.clear();
+			node.setMZRatio(parameters->iondefinitions[l1oh_ion].massdifference + negativeshift);
+			node.setIntensity(0);
+			node.addIonAnnotation(l1oh_ion);
+			graph.push_back(node);
+
+			node.clear();
+			node.setMZRatio(parameters->iondefinitions[l2oh_ion].massdifference + negativeshift);
+			node.setIntensity(0);
+			node.addIonAnnotation(l2oh_ion);
+			graph.push_back(node);
+
+			edge.clear();
+			edge.composition = "0";
+			tmpformula.clear();
+			tmpformula.addFormula(parameters->iondefinitions[l1h_ion].summary);
+			tmpformula.addFormula(negativeshiftsummary);
+			edge.summary = tmpformula.getSummary();
+			edge.targetnode = 1;
+			edge.targetion = l1h_ion;
+			edge.massdifference = graph[edge.targetnode].getMZRatio();
+			graph[0].insertTempEdge(edge);
+
+			edge.clear();
+			edge.composition = "0";
+			tmpformula.clear();
+			tmpformula.addFormula(parameters->iondefinitions[l2h_ion].summary);
+			tmpformula.addFormula(negativeshiftsummary);
+			edge.summary = tmpformula.getSummary();
+			edge.targetnode = 2;
+			edge.targetion = l2h_ion;
+			edge.massdifference = graph[edge.targetnode].getMZRatio();
+			graph[0].insertTempEdge(edge);
+
+			edge.clear();
+			edge.composition = "0";
+			tmpformula.clear();
+			tmpformula.addFormula(parameters->iondefinitions[l1oh_ion].summary);
+			tmpformula.addFormula(negativeshiftsummary);
+			edge.summary = tmpformula.getSummary();
+			edge.targetnode = 3;
+			edge.targetion = l1oh_ion;
+			edge.massdifference = graph[edge.targetnode].getMZRatio();
+			graph[0].insertTempEdge(edge);
+
+			edge.clear();
+			edge.composition = "0";
+			tmpformula.clear();
+			tmpformula.addFormula(parameters->iondefinitions[l2oh_ion].summary);
+			tmpformula.addFormula(negativeshiftsummary);
+			edge.summary = tmpformula.getSummary();
+			edge.targetnode = 4;
+			edge.targetion = l2oh_ion;
+			edge.massdifference = graph[edge.targetnode].getMZRatio();
+			graph[0].insertTempEdge(edge);
+
+			targetnode = 4;
+
+			for (i = 1; i < (int)parameters->searchedmodifications.size(); i++) {	
+
+				if (parameters->searchedmodifications[i].nterminal) {
+					node.clear();
+					node.setMZRatio(parameters->iondefinitions[l1h_ion].massdifference + parameters->searchedmodifications[i].massdifference + negativeshift);
+					node.setIntensity(0);
+					node.addIonAnnotation(l1h_ion);
+					graph.push_back(node);
+
+					edge.clear();
+					edge.composition = "0";	
+					edge.startmodifID = i;
+					tmpformula.clear();
+					tmpformula.addFormula(parameters->iondefinitions[l1h_ion].summary);
+					tmpformula.addFormula(parameters->searchedmodifications[i].summary);
+					tmpformula.addFormula(negativeshiftsummary);
+					edge.summary = tmpformula.getSummary();
+					targetnode++;
+					edge.targetnode = targetnode;
+					edge.targetion = l1h_ion;
+					edge.massdifference = graph[edge.targetnode].getMZRatio();
+
+					graph[0].insertTempEdge(edge);
+
+					node.clear();
+					node.setMZRatio(parameters->iondefinitions[l2h_ion].massdifference + parameters->searchedmodifications[i].massdifference + negativeshift);
+					node.setIntensity(0);
+					node.addIonAnnotation(l2h_ion);
+					graph.push_back(node);
+
+					edge.clear();
+					edge.composition = "0";
+					edge.startmodifID = i;
+					tmpformula.clear();
+					tmpformula.addFormula(parameters->iondefinitions[l2h_ion].summary);
+					tmpformula.addFormula(parameters->searchedmodifications[i].summary);
+					tmpformula.addFormula(negativeshiftsummary);
+					edge.summary = tmpformula.getSummary();
+					targetnode++;
+					edge.targetnode = targetnode;
+					edge.targetion = l2h_ion;
+					edge.massdifference = graph[edge.targetnode].getMZRatio();
+
+					graph[0].insertTempEdge(edge);
+				}
 
-			if (parameters->searchedmodifications[i].cterminal) {
-				node.clear();
-				node.setMZRatio(parameters->iondefinitions[l1oh_ion].massdifference + parameters->searchedmodifications[i].massdifference + negativeshift);
-				node.setIntensity(0);
-				node.addIonAnnotation(l1oh_ion);
-				graph.push_back(node);
-
-				edge.clear();
-				edge.composition = "0";
-				edge.startmodifID = i;
-				tmpformula.clear();
-				tmpformula.addFormula(parameters->iondefinitions[l1oh_ion].summary);
-				tmpformula.addFormula(parameters->searchedmodifications[i].summary);
-				tmpformula.addFormula(negativeshiftsummary);
-				edge.summary = tmpformula.getSummary();
-				targetnode++;
-				edge.targetnode = targetnode;
-				edge.targetion = l1oh_ion;
-				edge.massdifference = graph[edge.targetnode].getMZRatio();
-
-				graph[0].insertTempEdge(edge);
-
-				node.clear();
-				node.setMZRatio(parameters->iondefinitions[l2oh_ion].massdifference + parameters->searchedmodifications[i].massdifference + negativeshift);
-				node.setIntensity(0);
-				node.addIonAnnotation(l2oh_ion);
-				graph.push_back(node);
-
-				edge.clear();
-				edge.composition = "0";
-				edge.startmodifID = i;
-				tmpformula.clear();
-				tmpformula.addFormula(parameters->iondefinitions[l2oh_ion].summary);
-				tmpformula.addFormula(parameters->searchedmodifications[i].summary);
-				tmpformula.addFormula(negativeshiftsummary);
-				edge.summary = tmpformula.getSummary();
-				targetnode++;
-				edge.targetnode = targetnode;
-				edge.targetion = l2oh_ion;
-				edge.massdifference = graph[edge.targetnode].getMZRatio();
-
-				graph[0].insertTempEdge(edge);
-			}
+				if (parameters->searchedmodifications[i].cterminal) {
+					node.clear();
+					node.setMZRatio(parameters->iondefinitions[l1oh_ion].massdifference + parameters->searchedmodifications[i].massdifference + negativeshift);
+					node.setIntensity(0);
+					node.addIonAnnotation(l1oh_ion);
+					graph.push_back(node);
+
+					edge.clear();
+					edge.composition = "0";
+					edge.startmodifID = i;
+					tmpformula.clear();
+					tmpformula.addFormula(parameters->iondefinitions[l1oh_ion].summary);
+					tmpformula.addFormula(parameters->searchedmodifications[i].summary);
+					tmpformula.addFormula(negativeshiftsummary);
+					edge.summary = tmpformula.getSummary();
+					targetnode++;
+					edge.targetnode = targetnode;
+					edge.targetion = l1oh_ion;
+					edge.massdifference = graph[edge.targetnode].getMZRatio();
+
+					graph[0].insertTempEdge(edge);
+
+					node.clear();
+					node.setMZRatio(parameters->iondefinitions[l2oh_ion].massdifference + parameters->searchedmodifications[i].massdifference + negativeshift);
+					node.setIntensity(0);
+					node.addIonAnnotation(l2oh_ion);
+					graph.push_back(node);
+
+					edge.clear();
+					edge.composition = "0";
+					edge.startmodifID = i;
+					tmpformula.clear();
+					tmpformula.addFormula(parameters->iondefinitions[l2oh_ion].summary);
+					tmpformula.addFormula(parameters->searchedmodifications[i].summary);
+					tmpformula.addFormula(negativeshiftsummary);
+					edge.summary = tmpformula.getSummary();
+					targetnode++;
+					edge.targetnode = targetnode;
+					edge.targetion = l2oh_ion;
+					edge.massdifference = graph[edge.targetnode].getMZRatio();
+
+					graph[0].insertTempEdge(edge);
+				}
 	
-		}
-
-		lastsystemnode = (int)graph.size() - 1;
-		startnode = 1;
-		break;
-	case cyclicpolyketide:
-		node.clear();
-		node.setMZRatio(0);
-		node.setIntensity(0);
-		//node.addIonAnnotation(l0h_ion);
-		node.addIonAnnotation(l1h_ion);
-		node.addIonAnnotation(l2h_ion);
-		graph.push_back(node);
-
-		//node.clear();
-		//node.setMZRatio(parameters->iondefinitions[l0h_ion].massdifference + negativeshift);
-		//node.setIntensity(0);
-		//node.addIonAnnotation(l0h_ion);
-		//graph.push_back(node);
-
-		node.clear();
-		node.setMZRatio(parameters->iondefinitions[l1h_ion].massdifference + negativeshift);
-		node.setIntensity(0);
-		node.addIonAnnotation(l1h_ion);
-		graph.push_back(node);
-
-		node.clear();
-		node.setMZRatio(parameters->iondefinitions[l2h_ion].massdifference + negativeshift);
-		node.setIntensity(0);
-		node.addIonAnnotation(l2h_ion);
-		graph.push_back(node);
+			}
 
-		edge.clear();
-		edge.composition = "0";
-		tmpformula.clear();
-		tmpformula.addFormula(parameters->iondefinitions[l1h_ion].summary);
-		tmpformula.addFormula(negativeshiftsummary);
-		edge.summary = tmpformula.getSummary();
-		edge.targetnode = 1;
-		edge.targetion = l1h_ion;
-		edge.massdifference = graph[edge.targetnode].getMZRatio();
-		graph[0].insertTempEdge(edge);
-
-		edge.clear();
-		edge.composition = "0";
-		tmpformula.clear();
-		tmpformula.addFormula(parameters->iondefinitions[l2h_ion].summary);
-		tmpformula.addFormula(negativeshiftsummary);
-		edge.summary = tmpformula.getSummary();
-		edge.targetnode = 2;
-		edge.targetion = l2h_ion;
-		edge.massdifference = graph[edge.targetnode].getMZRatio();
-		graph[0].insertTempEdge(edge);
-
-		/*edge.clear();
-		edge.composition = "0";
-		edge.targetnode = 3;
-		graph[0].insertTempEdge(e);*/
-
-		lastsystemnode = (int)graph.size() - 1;
-		startnode = 1;
-		break;
-	case other:
-		*os << "Invalid peptide type 'Other'." << endl;
-		return -1;
-	default:
-		*os << "Undefined peptide type." << endl;
-		return -1;
+			lastsystemnode = (int)graph.size() - 1;
+			startnode = 1;
+			break;
+		case cyclicpolyketide:
+			node.clear();
+			node.setMZRatio(0);
+			node.setIntensity(0);
+			//node.addIonAnnotation(l0h_ion);
+			node.addIonAnnotation(l1h_ion);
+			node.addIonAnnotation(l2h_ion);
+			graph.push_back(node);
+
+			//node.clear();
+			//node.setMZRatio(parameters->iondefinitions[l0h_ion].massdifference + negativeshift);
+			//node.setIntensity(0);
+			//node.addIonAnnotation(l0h_ion);
+			//graph.push_back(node);
+
+			node.clear();
+			node.setMZRatio(parameters->iondefinitions[l1h_ion].massdifference + negativeshift);
+			node.setIntensity(0);
+			node.addIonAnnotation(l1h_ion);
+			graph.push_back(node);
+
+			node.clear();
+			node.setMZRatio(parameters->iondefinitions[l2h_ion].massdifference + negativeshift);
+			node.setIntensity(0);
+			node.addIonAnnotation(l2h_ion);
+			graph.push_back(node);
+
+			edge.clear();
+			edge.composition = "0";
+			tmpformula.clear();
+			tmpformula.addFormula(parameters->iondefinitions[l1h_ion].summary);
+			tmpformula.addFormula(negativeshiftsummary);
+			edge.summary = tmpformula.getSummary();
+			edge.targetnode = 1;
+			edge.targetion = l1h_ion;
+			edge.massdifference = graph[edge.targetnode].getMZRatio();
+			graph[0].insertTempEdge(edge);
+
+			edge.clear();
+			edge.composition = "0";
+			tmpformula.clear();
+			tmpformula.addFormula(parameters->iondefinitions[l2h_ion].summary);
+			tmpformula.addFormula(negativeshiftsummary);
+			edge.summary = tmpformula.getSummary();
+			edge.targetnode = 2;
+			edge.targetion = l2h_ion;
+			edge.massdifference = graph[edge.targetnode].getMZRatio();
+			graph[0].insertTempEdge(edge);
+
+			/*edge.clear();
+			edge.composition = "0";
+			edge.targetnode = 3;
+			graph[0].insertTempEdge(e);*/
+
+			lastsystemnode = (int)graph.size() - 1;
+			startnode = 1;
+			break;
+		case other:
+			*os << "Invalid peptide type 'Other'." << endl;
+			return -1;
+		default:
+			*os << "Undefined peptide type." << endl;
+			return -1;
 	}
 
 	// sort(graph.begin() + startnode, graph.end(), compareNodes);
diff --git a/CycloBranch/core/cFragmentIons.cpp b/CycloBranch/core/cFragmentIons.cpp
index 8808182..772229a 100644
--- a/CycloBranch/core/cFragmentIons.cpp
+++ b/CycloBranch/core/cFragmentIons.cpp
@@ -172,7 +172,7 @@ cIsotopeMap::cIsotopeMap() {
 	ismap["H"] = is;
 	is.mass = H2;
 	is.probability = Pr_H2;
-	ismap["<sup>2</sup>H"] = is;
+	ismap["2H"] = is;
 	table["H"] = ismap;
 
 	ismap.clear();
@@ -190,7 +190,7 @@ cIsotopeMap::cIsotopeMap() {
 	ismap.clear();
 	is.mass = He3;
 	is.probability = Pr_He3;
-	ismap["<sup>3</sup>He"] = is;
+	ismap["3He"] = is;
 	is.mass = He4;
 	is.probability = Pr_He4;
 	ismap["He"] = is;
@@ -199,7 +199,7 @@ cIsotopeMap::cIsotopeMap() {
 	ismap.clear();
 	is.mass = Li6;
 	is.probability = Pr_Li6;
-	ismap["<sup>6</sup>Li"] = is;
+	ismap["6Li"] = is;
 	is.mass = Li7;
 	is.probability = Pr_Li7;
 	ismap["Li"] = is;
@@ -214,7 +214,7 @@ cIsotopeMap::cIsotopeMap() {
 	ismap.clear();
 	is.mass = B10;
 	is.probability = Pr_B10;
-	ismap["<sup>10</sup>B"] = is;
+	ismap["10B"] = is;
 	is.mass = B11;
 	is.probability = Pr_B11;
 	ismap["B"] = is;
@@ -226,7 +226,7 @@ cIsotopeMap::cIsotopeMap() {
 	ismap["C"] = is;
 	is.mass = C13;
 	is.probability = Pr_C13;
-	ismap["<sup>13</sup>C"] = is;
+	ismap["13C"] = is;
 	table["C"] = ismap;
 
 	ismap.clear();
@@ -235,7 +235,7 @@ cIsotopeMap::cIsotopeMap() {
 	ismap["N"] = is;
 	is.mass = N15;
 	is.probability = Pr_N15;
-	ismap["<sup>15</sup>N"] = is;
+	ismap["15N"] = is;
 	table["N"] = ismap;
 
 	ismap.clear();
@@ -244,10 +244,10 @@ cIsotopeMap::cIsotopeMap() {
 	ismap["O"] = is;
 	is.mass = O17;
 	is.probability = Pr_O17;
-	ismap["<sup>17</sup>O"] = is;
+	ismap["17O"] = is;
 	is.mass = O18;
 	is.probability = Pr_O18;
-	ismap["<sup>18</sup>O"] = is;
+	ismap["18O"] = is;
 	table["O"] = ismap;
 
 	ismap.clear();
@@ -262,10 +262,10 @@ cIsotopeMap::cIsotopeMap() {
 	ismap["Ne"] = is;
 	is.mass = Ne21;
 	is.probability = Pr_Ne21;
-	ismap["<sup>21</sup>Ne"] = is;
+	ismap["21Ne"] = is;
 	is.mass = Ne22;
 	is.probability = Pr_Ne22;
-	ismap["<sup>22</sup>Ne"] = is;
+	ismap["22Ne"] = is;
 	table["Ne"] = ismap;
 
 	ismap.clear();
@@ -280,10 +280,10 @@ cIsotopeMap::cIsotopeMap() {
 	ismap["Mg"] = is;
 	is.mass = Mg25;
 	is.probability = Pr_Mg25;
-	ismap["<sup>25</sup>Mg"] = is;
+	ismap["25Mg"] = is;
 	is.mass = Mg26;
 	is.probability = Pr_Mg26;
-	ismap["<sup>26</sup>Mg"] = is;
+	ismap["26Mg"] = is;
 	table["Mg"] = ismap;
 
 	ismap.clear();
@@ -298,10 +298,10 @@ cIsotopeMap::cIsotopeMap() {
 	ismap["Si"] = is;
 	is.mass = Si29;
 	is.probability = Pr_Si29;
-	ismap["<sup>29</sup>Si"] = is;
+	ismap["29Si"] = is;
 	is.mass = Si30;
 	is.probability = Pr_Si30;
-	ismap["<sup>30</sup>Si"] = is;
+	ismap["30Si"] = is;
 	table["Si"] = ismap;
 
 	ismap.clear();
@@ -316,13 +316,13 @@ cIsotopeMap::cIsotopeMap() {
 	ismap["S"] = is;
 	is.mass = S33;
 	is.probability = Pr_S33;
-	ismap["<sup>33</sup>S"] = is;
+	ismap["33S"] = is;
 	is.mass = S34;
 	is.probability = Pr_S34;
-	ismap["<sup>34</sup>S"] = is;
+	ismap["34S"] = is;
 	is.mass = S36;
 	is.probability = Pr_S36;
-	ismap["<sup>36</sup>S"] = is;
+	ismap["36S"] = is;
 	table["S"] = ismap;
 
 	ismap.clear();
@@ -331,16 +331,16 @@ cIsotopeMap::cIsotopeMap() {
 	ismap["Cl"] = is;
 	is.mass = Cl37;
 	is.probability = Pr_Cl37;
-	ismap["<sup>37</sup>Cl"] = is;
+	ismap["37Cl"] = is;
 	table["Cl"] = ismap;
 
 	ismap.clear();
 	is.mass = Ar36;
 	is.probability = Pr_Ar36;
-	ismap["<sup>36</sup>Ar"] = is;
+	ismap["36Ar"] = is;
 	is.mass = Ar38;
 	is.probability = Pr_Ar38;
-	ismap["<sup>38</sup>Ar"] = is;
+	ismap["38Ar"] = is;
 	is.mass = Ar40;
 	is.probability = Pr_Ar40;
 	ismap["Ar"] = is;
@@ -352,10 +352,10 @@ cIsotopeMap::cIsotopeMap() {
 	ismap["K"] = is;
 	is.mass = K40;
 	is.probability = Pr_K40;
-	ismap["<sup>40</sup>K"] = is;
+	ismap["40K"] = is;
 	is.mass = K41;
 	is.probability = Pr_K41;
-	ismap["<sup>41</sup>K"] = is;
+	ismap["41K"] = is;
 	table["K"] = ismap;
 
 	ismap.clear();
@@ -364,19 +364,19 @@ cIsotopeMap::cIsotopeMap() {
 	ismap["Ca"] = is;
 	is.mass = Ca42;
 	is.probability = Pr_Ca42;
-	ismap["<sup>42</sup>Ca"] = is;
+	ismap["42Ca"] = is;
 	is.mass = Ca43;
 	is.probability = Pr_Ca43;
-	ismap["<sup>43</sup>Ca"] = is;
+	ismap["43Ca"] = is;
 	is.mass = Ca44;
 	is.probability = Pr_Ca44;
-	ismap["<sup>44</sup>Ca"] = is;
+	ismap["44Ca"] = is;
 	is.mass = Ca46;
 	is.probability = Pr_Ca46;
-	ismap["<sup>46</sup>Ca"] = is;
+	ismap["46Ca"] = is;
 	is.mass = Ca48;
 	is.probability = Pr_Ca48;
-	ismap["<sup>48</sup>Ca"] = is;
+	ismap["48Ca"] = is;
 	table["Ca"] = ismap;
 
 	ismap.clear();
@@ -388,25 +388,25 @@ cIsotopeMap::cIsotopeMap() {
 	ismap.clear();
 	is.mass = Ti46;
 	is.probability = Pr_Ti46;
-	ismap["<sup>46</sup>Ti"] = is;
+	ismap["46Ti"] = is;
 	is.mass = Ti47;
 	is.probability = Pr_Ti47;
-	ismap["<sup>47</sup>Ti"] = is;
+	ismap["47Ti"] = is;
 	is.mass = Ti48;
 	is.probability = Pr_Ti48;
 	ismap["Ti"] = is;
 	is.mass = Ti49;
 	is.probability = Pr_Ti49;
-	ismap["<sup>49</sup>Ti"] = is;
+	ismap["49Ti"] = is;
 	is.mass = Ti50;
 	is.probability = Pr_Ti50;
-	ismap["<sup>50</sup>Ti"] = is;
+	ismap["50Ti"] = is;
 	table["Ti"] = ismap;
 
 	ismap.clear();
 	is.mass = V50;
 	is.probability = Pr_V50;
-	ismap["<sup>50</sup>V"] = is;
+	ismap["50V"] = is;
 	is.mass = V51;
 	is.probability = Pr_V51;
 	ismap["V"] = is;
@@ -415,16 +415,16 @@ cIsotopeMap::cIsotopeMap() {
 	ismap.clear();
 	is.mass = Cr50;
 	is.probability = Pr_Cr50;
-	ismap["<sup>50</sup>Cr"] = is;
+	ismap["50Cr"] = is;
 	is.mass = Cr52;
 	is.probability = Pr_Cr52;
 	ismap["Cr"] = is;
 	is.mass = Cr53;
 	is.probability = Pr_Cr53;
-	ismap["<sup>53</sup>Cr"] = is;
+	ismap["53Cr"] = is;
 	is.mass = Cr54;
 	is.probability = Pr_Cr54;
-	ismap["<sup>54</sup>Cr"] = is;
+	ismap["54Cr"] = is;
 	table["Cr"] = ismap;
 
 	ismap.clear();
@@ -436,16 +436,16 @@ cIsotopeMap::cIsotopeMap() {
 	ismap.clear();
 	is.mass = Fe54;
 	is.probability = Pr_Fe54;
-	ismap["<sup>54</sup>Fe"] = is;
+	ismap["54Fe"] = is;
 	is.mass = Fe56;
 	is.probability = Pr_Fe56;
 	ismap["Fe"] = is;
 	is.mass = Fe57;
 	is.probability = Pr_Fe57;
-	ismap["<sup>57</sup>Fe"] = is;
+	ismap["57Fe"] = is;
 	is.mass = Fe58;
 	is.probability = Pr_Fe58;
-	ismap["<sup>58</sup>Fe"] = is;
+	ismap["58Fe"] = is;
 	table["Fe"] = ismap;
 
 	ismap.clear();
@@ -460,16 +460,16 @@ cIsotopeMap::cIsotopeMap() {
 	ismap["Ni"] = is;
 	is.mass = Ni60;
 	is.probability = Pr_Ni60;
-	ismap["<sup>60</sup>Ni"] = is;
+	ismap["60Ni"] = is;
 	is.mass = Ni61;
 	is.probability = Pr_Ni61;
-	ismap["<sup>61</sup>Ni"] = is;
+	ismap["61Ni"] = is;
 	is.mass = Ni62;
 	is.probability = Pr_Ni62;
-	ismap["<sup>62</sup>Ni"] = is;
+	ismap["62Ni"] = is;
 	is.mass = Ni64;
 	is.probability = Pr_Ni64;
-	ismap["<sup>64</sup>Ni"] = is;
+	ismap["64Ni"] = is;
 	table["Ni"] = ismap;
 
 	ismap.clear();
@@ -478,7 +478,7 @@ cIsotopeMap::cIsotopeMap() {
 	ismap["Cu"] = is;
 	is.mass = Cu65;
 	is.probability = Pr_Cu65;
-	ismap["<sup>65</sup>Cu"] = is;
+	ismap["65Cu"] = is;
 	table["Cu"] = ismap;
 
 	ismap.clear();
@@ -487,16 +487,16 @@ cIsotopeMap::cIsotopeMap() {
 	ismap["Zn"] = is;
 	is.mass = Zn66;
 	is.probability = Pr_Zn66;
-	ismap["<sup>66</sup>Zn"] = is;
+	ismap["66Zn"] = is;
 	is.mass = Zn67;
 	is.probability = Pr_Zn67;
-	ismap["<sup>67</sup>Zn"] = is;
+	ismap["67Zn"] = is;
 	is.mass = Zn68;
 	is.probability = Pr_Zn68;
-	ismap["<sup>68</sup>Zn"] = is;
+	ismap["68Zn"] = is;
 	is.mass = Zn70;
 	is.probability = Pr_Zn70;
-	ismap["<sup>70</sup>Zn"] = is;
+	ismap["70Zn"] = is;
 	table["Zn"] = ismap;
 
 	ismap.clear();
@@ -505,25 +505,25 @@ cIsotopeMap::cIsotopeMap() {
 	ismap["Ga"] = is;
 	is.mass = Ga71;
 	is.probability = Pr_Ga71;
-	ismap["<sup>71</sup>Ga"] = is;
+	ismap["71Ga"] = is;
 	table["Ga"] = ismap;
 
 	ismap.clear();
 	is.mass = Ge70;
 	is.probability = Pr_Ge70;
-	ismap["<sup>70</sup>Ge"] = is;
+	ismap["70Ge"] = is;
 	is.mass = Ge72;
 	is.probability = Pr_Ge72;
-	ismap["<sup>72</sup>Ge"] = is;
+	ismap["72Ge"] = is;
 	is.mass = Ge73;
 	is.probability = Pr_Ge73;
-	ismap["<sup>73</sup>Ge"] = is;
+	ismap["73Ge"] = is;
 	is.mass = Ge74;
 	is.probability = Pr_Ge74;
 	ismap["Ge"] = is;
 	is.mass = Ge76;
 	is.probability = Pr_Ge76;
-	ismap["<sup>76</sup>Ge"] = is;
+	ismap["76Ge"] = is;
 	table["Ge"] = ismap;
 
 	ismap.clear();
@@ -535,22 +535,22 @@ cIsotopeMap::cIsotopeMap() {
 	ismap.clear();
 	is.mass = Se74;
 	is.probability = Pr_Se74;
-	ismap["<sup>74</sup>Se"] = is;
+	ismap["74Se"] = is;
 	is.mass = Se76;
 	is.probability = Pr_Se76;
-	ismap["<sup>76</sup>Se"] = is;
+	ismap["76Se"] = is;
 	is.mass = Se77;
 	is.probability = Pr_Se77;
-	ismap["<sup>77</sup>Se"] = is;
+	ismap["77Se"] = is;
 	is.mass = Se78;
 	is.probability = Pr_Se78;
-	ismap["<sup>78</sup>Se"] = is;
+	ismap["78Se"] = is;
 	is.mass = Se80;
 	is.probability = Pr_Se80;
 	ismap["Se"] = is;
 	is.mass = Se82;
 	is.probability = Pr_Se82;
-	ismap["<sup>82</sup>Se"] = is;
+	ismap["82Se"] = is;
 	table["Se"] = ismap;
 
 	ismap.clear();
@@ -559,28 +559,28 @@ cIsotopeMap::cIsotopeMap() {
 	ismap["Br"] = is;
 	is.mass = Br81;
 	is.probability = Pr_Br81;
-	ismap["<sup>81</sup>Br"] = is;
+	ismap["81Br"] = is;
 	table["Br"] = ismap;
 
 	ismap.clear();
 	is.mass = Kr78;
 	is.probability = Pr_Kr78;
-	ismap["<sup>78</sup>Kr"] = is;
+	ismap["78Kr"] = is;
 	is.mass = Kr80;
 	is.probability = Pr_Kr80;
-	ismap["<sup>80</sup>Kr"] = is;
+	ismap["80Kr"] = is;
 	is.mass = Kr82;
 	is.probability = Pr_Kr82;
-	ismap["<sup>82</sup>Kr"] = is;
+	ismap["82Kr"] = is;
 	is.mass = Kr83;
 	is.probability = Pr_Kr83;
-	ismap["<sup>83</sup>Kr"] = is;
+	ismap["83Kr"] = is;
 	is.mass = Kr84;
 	is.probability = Pr_Kr84;
 	ismap["Kr"] = is;
 	is.mass = Kr86;
 	is.probability = Pr_Kr86;
-	ismap["<sup>86</sup>Kr"] = is;
+	ismap["86Kr"] = is;
 	table["Kr"] = ismap;
 
 	ismap.clear();
@@ -589,19 +589,19 @@ cIsotopeMap::cIsotopeMap() {
 	ismap["Rb"] = is;
 	is.mass = Rb87;
 	is.probability = Pr_Rb87;
-	ismap["<sup>87</sup>Rb"] = is;
+	ismap["87Rb"] = is;
 	table["Rb"] = ismap;
 
 	ismap.clear();
 	is.mass = Sr84;
 	is.probability = Pr_Sr84;
-	ismap["<sup>84</sup>Sr"] = is;
+	ismap["84Sr"] = is;
 	is.mass = Sr86;
 	is.probability = Pr_Sr86;
-	ismap["<sup>86</sup>Sr"] = is;
+	ismap["86Sr"] = is;
 	is.mass = Sr87;
 	is.probability = Pr_Sr87;
-	ismap["<sup>87</sup>Sr"] = is;
+	ismap["87Sr"] = is;
 	is.mass = Sr88;
 	is.probability = Pr_Sr88;
 	ismap["Sr"] = is;
@@ -619,16 +619,16 @@ cIsotopeMap::cIsotopeMap() {
 	ismap["Zr"] = is;
 	is.mass = Zr91;
 	is.probability = Pr_Zr91;
-	ismap["<sup>91</sup>Zr"] = is;
+	ismap["91Zr"] = is;
 	is.mass = Zr92;
 	is.probability = Pr_Zr92;
-	ismap["<sup>92</sup>Zr"] = is;
+	ismap["92Zr"] = is;
 	is.mass = Zr94;
 	is.probability = Pr_Zr94;
-	ismap["<sup>94</sup>Zr"] = is;
+	ismap["94Zr"] = is;
 	is.mass = Zr96;
 	is.probability = Pr_Zr96;
-	ismap["<sup>96</sup>Zr"] = is;
+	ismap["96Zr"] = is;
 	table["Zr"] = ismap;
 
 	ismap.clear();
@@ -640,25 +640,25 @@ cIsotopeMap::cIsotopeMap() {
 	ismap.clear();
 	is.mass = Mo92;
 	is.probability = Pr_Mo92;
-	ismap["<sup>92</sup>Mo"] = is;
+	ismap["92Mo"] = is;
 	is.mass = Mo94;
 	is.probability = Pr_Mo94;
-	ismap["<sup>94</sup>Mo"] = is;
+	ismap["94Mo"] = is;
 	is.mass = Mo95;
 	is.probability = Pr_Mo95;
-	ismap["<sup>95</sup>Mo"] = is;
+	ismap["95Mo"] = is;
 	is.mass = Mo96;
 	is.probability = Pr_Mo96;
-	ismap["<sup>96</sup>Mo"] = is;
+	ismap["96Mo"] = is;
 	is.mass = Mo97;
 	is.probability = Pr_Mo97;
-	ismap["<sup>97</sup>Mo"] = is;
+	ismap["97Mo"] = is;
 	is.mass = Mo98;
 	is.probability = Pr_Mo98;
 	ismap["Mo"] = is;
 	is.mass = Mo100;
 	is.probability = Pr_Mo100;
-	ismap["<sup>100</sup>Mo"] = is;
+	ismap["100Mo"] = is;
 	table["Mo"] = ismap;
 
 	ismap.clear();
@@ -670,25 +670,25 @@ cIsotopeMap::cIsotopeMap() {
 	ismap.clear();
 	is.mass = Ru96;
 	is.probability = Pr_Ru96;
-	ismap["<sup>96</sup>Ru"] = is;
+	ismap["96Ru"] = is;
 	is.mass = Ru98;
 	is.probability = Pr_Ru98;
-	ismap["<sup>98</sup>Ru"] = is;
+	ismap["98Ru"] = is;
 	is.mass = Ru99;
 	is.probability = Pr_Ru99;
-	ismap["<sup>99</sup>Ru"] = is;
+	ismap["99Ru"] = is;
 	is.mass = Ru100;
 	is.probability = Pr_Ru100;
-	ismap["<sup>100</sup>Ru"] = is;
+	ismap["100Ru"] = is;
 	is.mass = Ru101;
 	is.probability = Pr_Ru101;
-	ismap["<sup>101</sup>Ru"] = is;
+	ismap["101Ru"] = is;
 	is.mass = Ru102;
 	is.probability = Pr_Ru102;
 	ismap["Ru"] = is;
 	is.mass = Ru104;
 	is.probability = Pr_Ru104;
-	ismap["<sup>104</sup>Ru"] = is;
+	ismap["104Ru"] = is;
 	table["Ru"] = ismap;
 
 	ismap.clear();
@@ -700,22 +700,22 @@ cIsotopeMap::cIsotopeMap() {
 	ismap.clear();
 	is.mass = Pd102;
 	is.probability = Pr_Pd102;
-	ismap["<sup>102</sup>Pd"] = is;
+	ismap["102Pd"] = is;
 	is.mass = Pd104;
 	is.probability = Pr_Pd104;
-	ismap["<sup>104</sup>Pd"] = is;
+	ismap["104Pd"] = is;
 	is.mass = Pd105;
 	is.probability = Pr_Pd105;
-	ismap["<sup>105</sup>Pd"] = is;
+	ismap["105Pd"] = is;
 	is.mass = Pd106;
 	is.probability = Pr_Pd106;
 	ismap["Pd"] = is;
 	is.mass = Pd108;
 	is.probability = Pr_Pd108;
-	ismap["<sup>108</sup>Pd"] = is;
+	ismap["108Pd"] = is;
 	is.mass = Pd110;
 	is.probability = Pr_Pd110;
-	ismap["<sup>110</sup>Pd"] = is;
+	ismap["110Pd"] = is;
 	table["Pd"] = ismap;
 
 	ismap.clear();
@@ -724,40 +724,40 @@ cIsotopeMap::cIsotopeMap() {
 	ismap["Ag"] = is;
 	is.mass = Ag109;
 	is.probability = Pr_Ag109;
-	ismap["<sup>109</sup>Ag"] = is;
+	ismap["109Ag"] = is;
 	table["Ag"] = ismap;
 
 	ismap.clear();
 	is.mass = Cd106;
 	is.probability = Pr_Cd106;
-	ismap["<sup>106</sup>Cd"] = is;
+	ismap["106Cd"] = is;
 	is.mass = Cd108;
 	is.probability = Pr_Cd108;
-	ismap["<sup>108</sup>Cd"] = is;
+	ismap["108Cd"] = is;
 	is.mass = Cd110;
 	is.probability = Pr_Cd110;
-	ismap["<sup>110</sup>Cd"] = is;
+	ismap["110Cd"] = is;
 	is.mass = Cd111;
 	is.probability = Pr_Cd111;
-	ismap["<sup>111</sup>Cd"] = is;
+	ismap["111Cd"] = is;
 	is.mass = Cd112;
 	is.probability = Pr_Cd112;
-	ismap["<sup>112</sup>Cd"] = is;
+	ismap["112Cd"] = is;
 	is.mass = Cd113;
 	is.probability = Pr_Cd113;
-	ismap["<sup>113</sup>Cd"] = is;
+	ismap["113Cd"] = is;
 	is.mass = Cd114;
 	is.probability = Pr_Cd114;
 	ismap["Cd"] = is;
 	is.mass = Cd116;
 	is.probability = Pr_Cd116;
-	ismap["<sup>116</sup>Cd"] = is;
+	ismap["116Cd"] = is;
 	table["Cd"] = ismap;
 
 	ismap.clear();
 	is.mass = In113;
 	is.probability = Pr_In113;
-	ismap["<sup>113</sup>In"] = is;
+	ismap["113In"] = is;
 	is.mass = In115;
 	is.probability = Pr_In115;
 	ismap["In"] = is;
@@ -766,34 +766,34 @@ cIsotopeMap::cIsotopeMap() {
 	ismap.clear();
 	is.mass = Sn112;
 	is.probability = Pr_Sn112;
-	ismap["<sup>112</sup>Sn"] = is;
+	ismap["112Sn"] = is;
 	is.mass = Sn114;
 	is.probability = Pr_Sn114;
-	ismap["<sup>114</sup>Sn"] = is;
+	ismap["114Sn"] = is;
 	is.mass = Sn115;
 	is.probability = Pr_Sn115;
-	ismap["<sup>115</sup>Sn"] = is;
+	ismap["115Sn"] = is;
 	is.mass = Sn116;
 	is.probability = Pr_Sn116;
-	ismap["<sup>116</sup>Sn"] = is;
+	ismap["116Sn"] = is;
 	is.mass = Sn117;
 	is.probability = Pr_Sn117;
-	ismap["<sup>117</sup>Sn"] = is;
+	ismap["117Sn"] = is;
 	is.mass = Sn118;
 	is.probability = Pr_Sn118;
-	ismap["<sup>118</sup>Sn"] = is;
+	ismap["118Sn"] = is;
 	is.mass = Sn119;
 	is.probability = Pr_Sn119;
-	ismap["<sup>119</sup>Sn"] = is;
+	ismap["119Sn"] = is;
 	is.mass = Sn120;
 	is.probability = Pr_Sn120;
 	ismap["Sn"] = is;
 	is.mass = Sn122;
 	is.probability = Pr_Sn122;
-	ismap["<sup>122</sup>Sn"] = is;
+	ismap["122Sn"] = is;
 	is.mass = Sn124;
 	is.probability = Pr_Sn124;
-	ismap["<sup>124</sup>Sn"] = is;
+	ismap["124Sn"] = is;
 	table["Sn"] = ismap;
 
 	ismap.clear();
@@ -802,31 +802,31 @@ cIsotopeMap::cIsotopeMap() {
 	ismap["Sb"] = is;
 	is.mass = Sb123;
 	is.probability = Pr_Sb123;
-	ismap["<sup>123</sup>Sb"] = is;
+	ismap["123Sb"] = is;
 	table["Sb"] = ismap;
 
 	ismap.clear();
 	is.mass = Te120;
 	is.probability = Pr_Te120;
-	ismap["<sup>120</sup>Te"] = is;
+	ismap["120Te"] = is;
 	is.mass = Te122;
 	is.probability = Pr_Te122;
-	ismap["<sup>122</sup>Te"] = is;
+	ismap["122Te"] = is;
 	is.mass = Te123;
 	is.probability = Pr_Te123;
-	ismap["<sup>123</sup>Te"] = is;
+	ismap["123Te"] = is;
 	is.mass = Te124;
 	is.probability = Pr_Te124;
-	ismap["<sup>124</sup>Te"] = is;
+	ismap["124Te"] = is;
 	is.mass = Te125;
 	is.probability = Pr_Te125;
-	ismap["<sup>125</sup>Te"] = is;
+	ismap["125Te"] = is;
 	is.mass = Te126;
 	is.probability = Pr_Te126;
-	ismap["<sup>126</sup>Te"] = is;
+	ismap["126Te"] = is;
 	is.mass = Te128;
 	is.probability = Pr_Te128;
-	ismap["<sup>128</sup>Te"] = is;
+	ismap["128Te"] = is;
 	is.mass = Te130;
 	is.probability = Pr_Te130;
 	ismap["Te"] = is;
@@ -841,31 +841,31 @@ cIsotopeMap::cIsotopeMap() {
 	ismap.clear();
 	is.mass = Xe124;
 	is.probability = Pr_Xe124;
-	ismap["<sup>124</sup>Xe"] = is;
+	ismap["124Xe"] = is;
 	is.mass = Xe126;
 	is.probability = Pr_Xe126;
-	ismap["<sup>126</sup>Xe"] = is;
+	ismap["126Xe"] = is;
 	is.mass = Xe128;
 	is.probability = Pr_Xe128;
-	ismap["<sup>128</sup>Xe"] = is;
+	ismap["128Xe"] = is;
 	is.mass = Xe129;
 	is.probability = Pr_Xe129;
-	ismap["<sup>129</sup>Xe"] = is;
+	ismap["129Xe"] = is;
 	is.mass = Xe130;
 	is.probability = Pr_Xe130;
-	ismap["<sup>130</sup>Xe"] = is;
+	ismap["130Xe"] = is;
 	is.mass = Xe131;
 	is.probability = Pr_Xe131;
-	ismap["<sup>131</sup>Xe"] = is;
+	ismap["131Xe"] = is;
 	is.mass = Xe132;
 	is.probability = Pr_Xe132;
 	ismap["Xe"] = is;
 	is.mass = Xe134;
 	is.probability = Pr_Xe134;
-	ismap["<sup>134</sup>Xe"] = is;
+	ismap["134Xe"] = is;
 	is.mass = Xe136;
 	is.probability = Pr_Xe136;
-	ismap["<sup>136</sup>Xe"] = is;
+	ismap["136Xe"] = is;
 	table["Xe"] = ismap;
 
 	ismap.clear();
@@ -877,22 +877,22 @@ cIsotopeMap::cIsotopeMap() {
 	ismap.clear();
 	is.mass = Ba130;
 	is.probability = Pr_Ba130;
-	ismap["<sup>130</sup>Ba"] = is;
+	ismap["130Ba"] = is;
 	is.mass = Ba132;
 	is.probability = Pr_Ba132;
-	ismap["<sup>132</sup>Ba"] = is;
+	ismap["132Ba"] = is;
 	is.mass = Ba134;
 	is.probability = Pr_Ba134;
-	ismap["<sup>134</sup>Ba"] = is;
+	ismap["134Ba"] = is;
 	is.mass = Ba135;
 	is.probability = Pr_Ba135;
-	ismap["<sup>135</sup>Ba"] = is;
+	ismap["135Ba"] = is;
 	is.mass = Ba136;
 	is.probability = Pr_Ba136;
-	ismap["<sup>136</sup>Ba"] = is;
+	ismap["136Ba"] = is;
 	is.mass = Ba137;
 	is.probability = Pr_Ba137;
-	ismap["<sup>137</sup>Ba"] = is;
+	ismap["137Ba"] = is;
 	is.mass = Ba138;
 	is.probability = Pr_Ba138;
 	ismap["Ba"] = is;
@@ -901,7 +901,7 @@ cIsotopeMap::cIsotopeMap() {
 	ismap.clear();
 	is.mass = La138;
 	is.probability = Pr_La138;
-	ismap["<sup>138</sup>La"] = is;
+	ismap["138La"] = is;
 	is.mass = La139;
 	is.probability = Pr_La139;
 	ismap["La"] = is;
@@ -910,16 +910,16 @@ cIsotopeMap::cIsotopeMap() {
 	ismap.clear();
 	is.mass = Ce136;
 	is.probability = Pr_Ce136;
-	ismap["<sup>136</sup>Ce"] = is;
+	ismap["136Ce"] = is;
 	is.mass = Ce138;
 	is.probability = Pr_Ce138;
-	ismap["<sup>138</sup>Ce"] = is;
+	ismap["138Ce"] = is;
 	is.mass = Ce140;
 	is.probability = Pr_Ce140;
 	ismap["Ce"] = is;
 	is.mass = Ce142;
 	is.probability = Pr_Ce142;
-	ismap["<sup>142</sup>Ce"] = is;
+	ismap["142Ce"] = is;
 	table["Ce"] = ismap;
 
 	ismap.clear();
@@ -934,22 +934,22 @@ cIsotopeMap::cIsotopeMap() {
 	ismap["Nd"] = is;
 	is.mass = Nd143;
 	is.probability = Pr_Nd143;
-	ismap["<sup>143</sup>Nd"] = is;
+	ismap["143Nd"] = is;
 	is.mass = Nd144;
 	is.probability = Pr_Nd144;
-	ismap["<sup>144</sup>Nd"] = is;
+	ismap["144Nd"] = is;
 	is.mass = Nd145;
 	is.probability = Pr_Nd145;
-	ismap["<sup>145</sup>Nd"] = is;
+	ismap["145Nd"] = is;
 	is.mass = Nd146;
 	is.probability = Pr_Nd146;
-	ismap["<sup>146</sup>Nd"] = is;
+	ismap["146Nd"] = is;
 	is.mass = Nd148;
 	is.probability = Pr_Nd148;
-	ismap["<sup>148</sup>Nd"] = is;
+	ismap["148Nd"] = is;
 	is.mass = Nd150;
 	is.probability = Pr_Nd150;
-	ismap["<sup>150</sup>Nd"] = is;
+	ismap["150Nd"] = is;
 	table["Nd"] = ismap;
 
 	ismap.clear();
@@ -961,31 +961,31 @@ cIsotopeMap::cIsotopeMap() {
 	ismap.clear();
 	is.mass = Sm144;
 	is.probability = Pr_Sm144;
-	ismap["<sup>144</sup>Sm"] = is;
+	ismap["144Sm"] = is;
 	is.mass = Sm147;
 	is.probability = Pr_Sm147;
-	ismap["<sup>147</sup>Sm"] = is;
+	ismap["147Sm"] = is;
 	is.mass = Sm148;
 	is.probability = Pr_Sm148;
-	ismap["<sup>148</sup>Sm"] = is;
+	ismap["148Sm"] = is;
 	is.mass = Sm149;
 	is.probability = Pr_Sm149;
-	ismap["<sup>149</sup>Sm"] = is;
+	ismap["149Sm"] = is;
 	is.mass = Sm150;
 	is.probability = Pr_Sm150;
-	ismap["<sup>150</sup>Sm"] = is;
+	ismap["150Sm"] = is;
 	is.mass = Sm152;
 	is.probability = Pr_Sm152;
 	ismap["Sm"] = is;
 	is.mass = Sm154;
 	is.probability = Pr_Sm154;
-	ismap["<sup>154</sup>Sm"] = is;
+	ismap["154Sm"] = is;
 	table["Sm"] = ismap;
 
 	ismap.clear();
 	is.mass = Eu151;
 	is.probability = Pr_Eu151;
-	ismap["<sup>151</sup>Eu"] = is;
+	ismap["151Eu"] = is;
 	is.mass = Eu153;
 	is.probability = Pr_Eu153;
 	ismap["Eu"] = is;
@@ -994,25 +994,25 @@ cIsotopeMap::cIsotopeMap() {
 	ismap.clear();
 	is.mass = Gd152;
 	is.probability = Pr_Gd152;
-	ismap["<sup>152</sup>Gd"] = is;
+	ismap["152Gd"] = is;
 	is.mass = Gd154;
 	is.probability = Pr_Gd154;
-	ismap["<sup>154</sup>Gd"] = is;
+	ismap["154Gd"] = is;
 	is.mass = Gd155;
 	is.probability = Pr_Gd155;
-	ismap["<sup>155</sup>Gd"] = is;
+	ismap["155Gd"] = is;
 	is.mass = Gd156;
 	is.probability = Pr_Gd156;
-	ismap["<sup>156</sup>Gd"] = is;
+	ismap["156Gd"] = is;
 	is.mass = Gd157;
 	is.probability = Pr_Gd157;
-	ismap["<sup>157</sup>Gd"] = is;
+	ismap["157Gd"] = is;
 	is.mass = Gd158;
 	is.probability = Pr_Gd158;
 	ismap["Gd"] = is;
 	is.mass = Gd160;
 	is.probability = Pr_Gd160;
-	ismap["<sup>160</sup>Gd"] = is;
+	ismap["160Gd"] = is;
 	table["Gd"] = ismap;
 
 	ismap.clear();
@@ -1024,22 +1024,22 @@ cIsotopeMap::cIsotopeMap() {
 	ismap.clear();
 	is.mass = Dy156;
 	is.probability = Pr_Dy156;
-	ismap["<sup>156</sup>Dy"] = is;
+	ismap["156Dy"] = is;
 	is.mass = Dy158;
 	is.probability = Pr_Dy158;
-	ismap["<sup>158</sup>Dy"] = is;
+	ismap["158Dy"] = is;
 	is.mass = Dy160;
 	is.probability = Pr_Dy160;
-	ismap["<sup>160</sup>Dy"] = is;
+	ismap["160Dy"] = is;
 	is.mass = Dy161;
 	is.probability = Pr_Dy161;
-	ismap["<sup>161</sup>Dy"] = is;
+	ismap["161Dy"] = is;
 	is.mass = Dy162;
 	is.probability = Pr_Dy162;
-	ismap["<sup>162</sup>Dy"] = is;
+	ismap["162Dy"] = is;
 	is.mass = Dy163;
 	is.probability = Pr_Dy163;
-	ismap["<sup>163</sup>Dy"] = is;
+	ismap["163Dy"] = is;
 	is.mass = Dy164;
 	is.probability = Pr_Dy164;
 	ismap["Dy"] = is;
@@ -1054,22 +1054,22 @@ cIsotopeMap::cIsotopeMap() {
 	ismap.clear();
 	is.mass = Er162;
 	is.probability = Pr_Er162;
-	ismap["<sup>162</sup>Er"] = is;
+	ismap["162Er"] = is;
 	is.mass = Er164;
 	is.probability = Pr_Er164;
-	ismap["<sup>164</sup>Er"] = is;
+	ismap["164Er"] = is;
 	is.mass = Er166;
 	is.probability = Pr_Er166;
 	ismap["Er"] = is;
 	is.mass = Er167;
 	is.probability = Pr_Er167;
-	ismap["<sup>167</sup>Er"] = is;
+	ismap["167Er"] = is;
 	is.mass = Er168;
 	is.probability = Pr_Er168;
-	ismap["<sup>168</sup>Er"] = is;
+	ismap["168Er"] = is;
 	is.mass = Er170;
 	is.probability = Pr_Er170;
-	ismap["<sup>170</sup>Er"] = is;
+	ismap["170Er"] = is;
 	table["Er"] = ismap;
 
 	ismap.clear();
@@ -1081,25 +1081,25 @@ cIsotopeMap::cIsotopeMap() {
 	ismap.clear();
 	is.mass = Yb168;
 	is.probability = Pr_Yb168;
-	ismap["<sup>168</sup>Yb"] = is;
+	ismap["168Yb"] = is;
 	is.mass = Yb170;
 	is.probability = Pr_Yb170;
-	ismap["<sup>170</sup>Yb"] = is;
+	ismap["170Yb"] = is;
 	is.mass = Yb171;
 	is.probability = Pr_Yb171;
-	ismap["<sup>171</sup>Yb"] = is;
+	ismap["171Yb"] = is;
 	is.mass = Yb172;
 	is.probability = Pr_Yb172;
-	ismap["<sup>172</sup>Yb"] = is;
+	ismap["172Yb"] = is;
 	is.mass = Yb173;
 	is.probability = Pr_Yb173;
-	ismap["<sup>173</sup>Yb"] = is;
+	ismap["173Yb"] = is;
 	is.mass = Yb174;
 	is.probability = Pr_Yb174;
 	ismap["Yb"] = is;
 	is.mass = Yb176;
 	is.probability = Pr_Yb176;
-	ismap["<sup>176</sup>Yb"] = is;
+	ismap["176Yb"] = is;
 	table["Yb"] = ismap;
 
 	ismap.clear();
@@ -1108,25 +1108,25 @@ cIsotopeMap::cIsotopeMap() {
 	ismap["Lu"] = is;
 	is.mass = Lu176;
 	is.probability = Pr_Lu176;
-	ismap["<sup>176</sup>Lu"] = is;
+	ismap["176Lu"] = is;
 	table["Lu"] = ismap;
 
 	ismap.clear();
 	is.mass = Hf174;
 	is.probability = Pr_Hf174;
-	ismap["<sup>174</sup>Hf"] = is;
+	ismap["174Hf"] = is;
 	is.mass = Hf176;
 	is.probability = Pr_Hf176;
-	ismap["<sup>176</sup>Hf"] = is;
+	ismap["176Hf"] = is;
 	is.mass = Hf177;
 	is.probability = Pr_Hf177;
-	ismap["<sup>177</sup>Hf"] = is;
+	ismap["177Hf"] = is;
 	is.mass = Hf178;
 	is.probability = Pr_Hf178;
-	ismap["<sup>178</sup>Hf"] = is;
+	ismap["178Hf"] = is;
 	is.mass = Hf179;
 	is.probability = Pr_Hf179;
-	ismap["<sup>179</sup>Hf"] = is;
+	ismap["179Hf"] = is;
 	is.mass = Hf180;
 	is.probability = Pr_Hf180;
 	ismap["Hf"] = is;
@@ -1135,7 +1135,7 @@ cIsotopeMap::cIsotopeMap() {
 	ismap.clear();
 	is.mass = Ta180;
 	is.probability = Pr_Ta180;
-	ismap["<sup>180</sup>Ta"] = is;
+	ismap["180Ta"] = is;
 	is.mass = Ta181;
 	is.probability = Pr_Ta181;
 	ismap["Ta"] = is;
@@ -1144,25 +1144,25 @@ cIsotopeMap::cIsotopeMap() {
 	ismap.clear();
 	is.mass = W180;
 	is.probability = Pr_W180;
-	ismap["<sup>180</sup>W"] = is;
+	ismap["180W"] = is;
 	is.mass = W182;
 	is.probability = Pr_W182;
-	ismap["<sup>182</sup>W"] = is;
+	ismap["182W"] = is;
 	is.mass = W183;
 	is.probability = Pr_W183;
-	ismap["<sup>183</sup>W"] = is;
+	ismap["183W"] = is;
 	is.mass = W184;
 	is.probability = Pr_W184;
 	ismap["W"] = is;
 	is.mass = W186;
 	is.probability = Pr_W186;
-	ismap["<sup>186</sup>W"] = is;
+	ismap["186W"] = is;
 	table["W"] = ismap;
 
 	ismap.clear();
 	is.mass = Re185;
 	is.probability = Pr_Re185;
-	ismap["<sup>185</sup>Re"] = is;
+	ismap["185Re"] = is;
 	is.mass = Re187;
 	is.probability = Pr_Re187;
 	ismap["Re"] = is;
@@ -1171,22 +1171,22 @@ cIsotopeMap::cIsotopeMap() {
 	ismap.clear();
 	is.mass = Os184;
 	is.probability = Pr_Os184;
-	ismap["<sup>184</sup>Os"] = is;
+	ismap["184Os"] = is;
 	is.mass = Os186;
 	is.probability = Pr_Os186;
-	ismap["<sup>186</sup>Os"] = is;
+	ismap["186Os"] = is;
 	is.mass = Os187;
 	is.probability = Pr_Os187;
-	ismap["<sup>187</sup>Os"] = is;
+	ismap["187Os"] = is;
 	is.mass = Os188;
 	is.probability = Pr_Os188;
-	ismap["<sup>188</sup>Os"] = is;
+	ismap["188Os"] = is;
 	is.mass = Os189;
 	is.probability = Pr_Os189;
-	ismap["<sup>189</sup>Os"] = is;
+	ismap["189Os"] = is;
 	is.mass = Os190;
 	is.probability = Pr_Os190;
-	ismap["<sup>190</sup>Os"] = is;
+	ismap["190Os"] = is;
 	is.mass = Os192;
 	is.probability = Pr_Os192;
 	ismap["Os"] = is;
@@ -1195,7 +1195,7 @@ cIsotopeMap::cIsotopeMap() {
 	ismap.clear();
 	is.mass = Ir191;
 	is.probability = Pr_Ir191;
-	ismap["<sup>191</sup>Ir"] = is;
+	ismap["191Ir"] = is;
 	is.mass = Ir193;
 	is.probability = Pr_Ir193;
 	ismap["Ir"] = is;
@@ -1204,22 +1204,22 @@ cIsotopeMap::cIsotopeMap() {
 	ismap.clear();
 	is.mass = Pt190;
 	is.probability = Pr_Pt190;
-	ismap["<sup>190</sup>Pt"] = is;
+	ismap["190Pt"] = is;
 	is.mass = Pt192;
 	is.probability = Pr_Pt192;
-	ismap["<sup>192</sup>Pt"] = is;
+	ismap["192Pt"] = is;
 	is.mass = Pt194;
 	is.probability = Pr_Pt194;
-	ismap["<sup>194</sup>Pt"] = is;
+	ismap["194Pt"] = is;
 	is.mass = Pt195;
 	is.probability = Pr_Pt195;
 	ismap["Pt"] = is;
 	is.mass = Pt196;
 	is.probability = Pr_Pt196;
-	ismap["<sup>196</sup>Pt"] = is;
+	ismap["196Pt"] = is;
 	is.mass = Pt198;
 	is.probability = Pr_Pt198;
-	ismap["<sup>198</sup>Pt"] = is;
+	ismap["198Pt"] = is;
 	table["Pt"] = ismap;
 
 	ismap.clear();
@@ -1231,31 +1231,31 @@ cIsotopeMap::cIsotopeMap() {
 	ismap.clear();
 	is.mass = Hg196;
 	is.probability = Pr_Hg196;
-	ismap["<sup>196</sup>Hg"] = is;
+	ismap["196Hg"] = is;
 	is.mass = Hg198;
 	is.probability = Pr_Hg198;
-	ismap["<sup>198</sup>Hg"] = is;
+	ismap["198Hg"] = is;
 	is.mass = Hg199;
 	is.probability = Pr_Hg199;
-	ismap["<sup>199</sup>Hg"] = is;
+	ismap["199Hg"] = is;
 	is.mass = Hg200;
 	is.probability = Pr_Hg200;
-	ismap["<sup>200</sup>Hg"] = is;
+	ismap["200Hg"] = is;
 	is.mass = Hg201;
 	is.probability = Pr_Hg201;
-	ismap["<sup>201</sup>Hg"] = is;
+	ismap["201Hg"] = is;
 	is.mass = Hg202;
 	is.probability = Pr_Hg202;
 	ismap["Hg"] = is;
 	is.mass = Hg204;
 	is.probability = Pr_Hg204;
-	ismap["<sup>204</sup>Hg"] = is;
+	ismap["204Hg"] = is;
 	table["Hg"] = ismap;
 
 	ismap.clear();
 	is.mass = Tl203;
 	is.probability = Pr_Tl203;
-	ismap["<sup>203</sup>Tl"] = is;
+	ismap["203Tl"] = is;
 	is.mass = Tl205;
 	is.probability = Pr_Tl205;
 	ismap["Tl"] = is;
@@ -1264,13 +1264,13 @@ cIsotopeMap::cIsotopeMap() {
 	ismap.clear();
 	is.mass = Pb204;
 	is.probability = Pr_Pb204;
-	ismap["<sup>204</sup>Pb"] = is;
+	ismap["204Pb"] = is;
 	is.mass = Pb206;
 	is.probability = Pr_Pb206;
-	ismap["<sup>206</sup>Pb"] = is;
+	ismap["206Pb"] = is;
 	is.mass = Pb207;
 	is.probability = Pr_Pb207;
-	ismap["<sup>207</sup>Pb"] = is;
+	ismap["207Pb"] = is;
 	is.mass = Pb208;
 	is.probability = Pr_Pb208;
 	ismap["Pb"] = is;
@@ -1333,10 +1333,10 @@ cIsotopeMap::cIsotopeMap() {
 	ismap.clear();
 	is.mass = U234;
 	is.probability = Pr_U234;
-	ismap["<sup>234</sup>U"] = is;
+	ismap["234U"] = is;
 	is.mass = U235;
 	is.probability = Pr_U235;
-	ismap["<sup>235</sup>U"] = is;
+	ismap["235U"] = is;
 	is.mass = U238;
 	is.probability = Pr_U238;
 	ismap["U"] = is;
diff --git a/CycloBranch/core/cMzML.cpp b/CycloBranch/core/cMzML.cpp
index 4baadb7..e4cb643 100644
--- a/CycloBranch/core/cMzML.cpp
+++ b/CycloBranch/core/cMzML.cpp
@@ -1,5 +1,10 @@
 #include "core/cMzML.h"
 
+#include <boost/iostreams/device/back_inserter.hpp>
+#include <boost/iostreams/copy.hpp>
+#include <boost/iostreams/filtering_stream.hpp>
+#include <boost/iostreams/filter/zlib.hpp>
+
 #include <xercesc/framework/LocalFileFormatTarget.hpp>
 
 #include "core/cPeaksList.h"
@@ -48,7 +53,18 @@ cMzML::~cMzML() {
 }
 
 
-int cMzML::parse(string& filename, vector<cPeaksList>& peaklists, eModeType mode, cMainThread* os, bool& terminatecomputation) {
+int cMzML::parse(string& filename, vector<cPeaksList>& peaklists, int profilespectrumid, eModeType mode, cMainThread* os, bool& terminatecomputation) {
+
+	ifstream f;
+	bool good;
+
+	f.open(filename.c_str());
+	good = f.good();
+	f.close();
+
+	if (!good) {
+		return 0;
+	}
 
 	parser->parse(filename.c_str());
 	document = parser->getDocument();
@@ -100,6 +116,8 @@ int cMzML::parse(string& filename, vector<cPeaksList>& peaklists, eModeType mode
 
 	string mgfname = filename.substr(0, (int)filename.size() - 4);
 	stringstream ss;
+
+	cPeaksList peaklist;
 	
 	// childrens of mzML
 	DOMNode* currentNode1 = root->getFirstChild();
@@ -132,6 +150,7 @@ int cMzML::parse(string& filename, vector<cPeaksList>& peaklists, eModeType mode
 									DOMElement* currentElement3 = dynamic_cast<xercesc::DOMElement*>(currentNode3);
 									if (compareElementTagName(currentElement3, "spectrum")) {
 
+										peaklist.clear();
 
 										string title = getAttribute(currentElement3, "id");
 										bool skipspectrum = false;
@@ -149,36 +168,90 @@ int cMzML::parse(string& filename, vector<cPeaksList>& peaklists, eModeType mode
 												if (compareElementTagName(currentElement4, "cvParam")) {
 
 
-														string accession = getAttribute(currentElement4, "accession");
+													string accession = getAttribute(currentElement4, "accession");
 
-														if (accession.compare("MS:1000128") == 0) {			
-															isprofilespectrum = true;
-														}
+													if (accession.compare("MS:1000128") == 0) {			
+														isprofilespectrum = true;
+													}
 
-														if (accession.compare("MS:1000511") == 0) {
+													if (accession.compare("MS:1000511") == 0) {
 
-															int level = atoi(getAttribute(currentElement4, "value").c_str());
+														int level = atoi(getAttribute(currentElement4, "value").c_str());
 
-															if ((level == 1) && (mode != dereplication)) {
-																skipspectrum = true;
-															}
+														if ((level == 1) && ((mode == denovoengine) || (mode == singlecomparison) || (mode == databasesearch))) {
+															skipspectrum = true;
+														}
 															
-															if ((level > 1) && (mode == dereplication)) {
-																skipspectrum = true;
+														if ((level > 1) && ((mode == dereplication) || (mode == compoundsearch))) {
+															skipspectrum = true;
+														}
+
+													}
+
+
+												}
+
+
+												if (!skipspectrum && compareElementTagName(currentElement4, "scanList")) {
+
+													// childrens of scanList
+													DOMNode* currentNode5 = currentNode4->getFirstChild();
+													while (currentNode5) {
+
+
+														if (currentNode5->getNodeType() == DOMNode::ELEMENT_NODE) {
+
+															DOMElement* currentElement5 = dynamic_cast<xercesc::DOMElement*>(currentNode5);
+															if (compareElementTagName(currentElement5, "scan")) {
+																																
+
+																// childrens of scan
+																DOMNode* currentNode6 = currentNode5->getFirstChild();
+																while (currentNode6) {
+
+
+																	if (currentNode6->getNodeType() == DOMNode::ELEMENT_NODE) {
+
+																		DOMElement* currentElement6 = dynamic_cast<xercesc::DOMElement*>(currentNode6);
+																		if (compareElementTagName(currentElement6, "cvParam")) {
+
+
+																			string accession = getAttribute(currentElement6, "accession");
+
+																			if (accession.compare("MS:1000016") == 0) {
+																				double rt = atof(getAttribute(currentElement6, "value").c_str());
+																				peaklist.setRetentionTime(rt);
+																			}
+
+
+																		}
+
+																	}
+
+
+																	currentNode6 = currentNode6->getNextSibling();
+
+
+																}
+
+
 															}
 
 														}
 
 
+														currentNode5 = currentNode5->getNextSibling();
+
+													}
+
 												}
 
+
 												if (!skipspectrum && compareElementTagName(currentElement4, "binaryDataArrayList")) {
 
 
-													cPeaksList peaklist;
 													bool peaklistdefined = false;
-
-													
+												
 													if (isprofilespectrum) {
 														profilespectra = true;
 													}
@@ -197,6 +270,7 @@ int cMzML::parse(string& filename, vector<cPeaksList>& peaklists, eModeType mode
 
 																// childrens of binaryDataArray
 																bool precision64 = false;
+																bool zlib = false;
 																bool mzratio = false;
 																bool intensity = false;
 
@@ -226,11 +300,7 @@ int cMzML::parse(string& filename, vector<cPeaksList>& peaklists, eModeType mode
 																			}
 
 																			if (accession.compare("MS:1000574") == 0) {
-																				// zlib compression detected
-																				if (mgfofstream.is_open()) {
-																					mgfofstream.close();
-																				}
-																				return -3;
+																				zlib = true;
 																			}
 
 																			
@@ -251,44 +321,62 @@ int cMzML::parse(string& filename, vector<cPeaksList>& peaklists, eModeType mode
 																					datasize = 8;
 																				}
 
-																				if (mzratio) {																					
-																					for (int ii = 0; ii < binarysize/datasize; ii++) {
+																				string datastring;
+																				datastring.resize(binarysize);
+																				for (int ii = 0; ii < binarysize; ii++) {
+																					datastring[ii] = decoded[ii];
+																				}
+
+																				if (zlib) {
+																					string compressed = datastring;
+																					datastring.clear();
+
+																					boost::iostreams::filtering_streambuf<boost::iostreams::input> in;
+																					in.push(boost::iostreams::zlib_decompressor());
+																					in.push(boost::make_iterator_range(compressed));
+																					boost::iostreams::copy(in, boost::iostreams::back_inserter(datastring));
+																				}
+
+																				int size = (int)datastring.size() / datasize;
+
+																				if (mzratio) {
+																					for (int ii = 0; ii < size; ii++) {
 																						if (precision64) {
-																							memcpy(&dblval, &decoded[ii*datasize], datasize);
+																							memcpy(&dblval, &(datastring.data())[ii*datasize], datasize);
 																						}
 																						else {
-																							memcpy(&fltval, &decoded[ii*datasize], datasize);
+																							memcpy(&fltval, &(datastring.data())[ii*datasize], datasize);
 																						}
 
 																						if (peaklistdefined) {
-																							peaklist[ii].mzratio = precision64?dblval:fltval;
+																							peaklist[ii].mzratio = precision64 ? dblval : fltval;
 																						}
 																						else {
 																							cPeak peak;
-																							peak.mzratio = precision64?dblval:fltval;
+																							peak.mzratio = precision64 ? dblval : fltval;
 																							peaklist.add(peak);
 																						}
 																					}
 																				}
 
 																				if (intensity) {
-																					for (int ii = 0; ii < binarysize/datasize; ii++) {
+																					for (int ii = 0; ii < size; ii++) {
 																						if (precision64) {
-																							memcpy(&dblval, &decoded[ii*datasize], datasize);
+																							memcpy(&dblval, &(datastring.data())[ii*datasize], datasize);
 																						}
 																						else {
-																							memcpy(&fltval, &decoded[ii*datasize], datasize);
+																							memcpy(&fltval, &(datastring.data())[ii*datasize], datasize);
 																						}
 
 																						if (peaklistdefined) {
-																							peaklist[ii].absoluteintensity = precision64?dblval:fltval;
+																							peaklist[ii].absoluteintensity = precision64 ? dblval : fltval;
 																						}
 																						else {
 																							cPeak peak;
-																							peak.absoluteintensity = precision64?dblval:fltval;
+																							peak.absoluteintensity = precision64 ? dblval : fltval;
 																							peaklist.add(peak);
 																						}
-																					}																					
+																					}
 																				}
 
 																				XMLPlatformUtils::fgMemoryManager->deallocate(decoded);
@@ -325,7 +413,12 @@ int cMzML::parse(string& filename, vector<cPeaksList>& peaklists, eModeType mode
 													if (profilespectra) {
 
 														if (count == 0) {
-															ss << mgfname << setw(10) << setfill('0') << 0 << ".mgf";
+															if (profilespectrumid == -1) {
+																ss << mgfname << setw(10) << setfill('0') << 0 << ".mgf";
+															}
+															else {
+																ss << mgfname << "profile." << to_string(profilespectrumid) << ".mgf";
+															}
 															mgfofstream.open(ss.str());
 														}
 														
@@ -338,32 +431,39 @@ int cMzML::parse(string& filename, vector<cPeaksList>& peaklists, eModeType mode
 															}
 														}
 
-														mgfofstream << "BEGIN IONS" << endl;
-														mgfofstream << "TITLE=" << title << endl;
-														mgfofstream << "SCAN=" << to_string(count + 1) << endl;
-														mgfofstream << "PEPMASS=1" << endl;
-														mgfofstream << "RTINSECONDS=1" << endl;
-														mgfofstream << "CHARGE=1+" << endl << endl;
-
-														peaksstring.clear();
-														for (int ii = 0; ii < peaklist.size(); ii++) {
-															sprintf_s(tempstring, "%f %f\n\0", peaklist[ii].mzratio, peaklist[ii].absoluteintensity);
-															peaksstring.append(tempstring);
+														if ((profilespectrumid == -1) || (profilespectrumid == count)) {
+															mgfofstream << "BEGIN IONS" << endl;
+															mgfofstream << "TITLE=" << title << endl;
+															mgfofstream << "SCANS=" << to_string(count + 1) << endl;
+															mgfofstream << "PEPMASS=1" << endl;
+															mgfofstream << "RTINSECONDS=" << to_string(peaklist.getRetentionTime()) << endl;
+															mgfofstream << "CHARGE=1+" << endl << endl;
+
+															peaksstring.clear();
+															for (int ii = 0; ii < peaklist.size(); ii++) {
+																sprintf_s(tempstring, "%f %f\n\0", peaklist[ii].mzratio, peaklist[ii].absoluteintensity);
+																peaksstring.append(tempstring);
+															}
+															mgfofstream << peaksstring;
+															mgfofstream << "END IONS" << endl << endl;
 														}
-														mgfofstream << peaksstring;
-														mgfofstream << "END IONS" << endl << endl;
 
-														if (((count + 1) % 100 == 0) && (count > 0)) {
-															mgfofstream.close();
-															stringstream ss;
-															strip = (count + 1) / 100;
-															ss << mgfname << setw(10) << setfill('0') << strip << ".mgf";
-															mgfofstream.open(ss.str());
+														if (profilespectrumid == -1) {
+															if (((count + 1) % 100 == 0) && (count > 0)) {
+																mgfofstream.close();
+																stringstream ss;
+																strip = (count + 1) / 100;
+																ss << mgfname << setw(10) << setfill('0') << strip << ".mgf";
+																mgfofstream.open(ss.str());
+															}
+														}
+
+														if ((profilespectrumid == -1) || (profilespectrumid == count)) {
+															cPeaksList emptypeaklist;
+															emptypeaklist.setTitle(title);
+															peaklists.push_back(emptypeaklist);
 														}
 
-														cPeaksList emptypeaklist;
-														emptypeaklist.setTitle(title);
-														peaklists.push_back(emptypeaklist);
 														count++;
 
 													}
diff --git a/CycloBranch/core/cMzML.h b/CycloBranch/core/cMzML.h
index 7d33db4..7bc4ac0 100644
--- a/CycloBranch/core/cMzML.h
+++ b/CycloBranch/core/cMzML.h
@@ -84,12 +84,13 @@ class cMzML {
 		\brief Parse a mzml file.
 		\param filename mzml filename
 		\param peaklists mzml filename
+		\param profilespectrumid id of a profile spectrum to be extracted, -1 = extract all profile spectra
 		\param mode program mode
 		\param os pointer to the main thread of the application (output stream)
 		\param terminatecomputation reference to a variable determining that the computation must be stopped
-		\retval 0 = success; -1 = aborted by user; -3 = zlib compression detected
+		\retval 0 = success; -1 = aborted by user
 	*/ 
-	int parse(string& filename, vector<cPeaksList>& peaklists, eModeType mode, cMainThread* os, bool& terminatecomputation);
+	int parse(string& filename, vector<cPeaksList>& peaklists, int profilespectrumid, eModeType mode, cMainThread* os, bool& terminatecomputation);
  
 
 	/**
diff --git a/CycloBranch/core/cParameters.cpp b/CycloBranch/core/cParameters.cpp
index a70a2ea..c332ffe 100644
--- a/CycloBranch/core/cParameters.cpp
+++ b/CycloBranch/core/cParameters.cpp
@@ -4,6 +4,79 @@
 #include "core/cSummaryFormula.h"
 
 
+void cParameters::fixIntensities(cPeaksList& centroidspectrum, cPeaksList& profilespectrum) {
+	if ((centroidspectrum.size() == 0) || (profilespectrum.size() == 0)) {
+		return;
+	}
+
+	double minval;
+	int mem_j = 0;
+
+	for (int i = 0; i < centroidspectrum.size(); i++) {
+		minval = fabs(centroidspectrum[i].mzratio - profilespectrum[mem_j].mzratio);
+		for (int j = mem_j + 1; j < profilespectrum.size(); j++) {
+			if ((fabs(centroidspectrum[i].mzratio - profilespectrum[j].mzratio)) < minval) {
+				minval = fabs(centroidspectrum[i].mzratio - profilespectrum[j].mzratio);
+				mem_j = j;
+			}
+			else {
+				break;
+			}
+		}
+		centroidspectrum[i].absoluteintensity = profilespectrum[mem_j].absoluteintensity;
+	}
+}
+
+
+bool cParameters::checkSeniorRules(vector<int>& combarray, vector<int>& valences, int maxcomponents) {
+	int totalvalence = 0;
+	int i, size;
+
+	i = 0;
+	size = (int)combarray.size();
+	while ((i < size) && (combarray[i] > 0)) {
+		totalvalence += valences[combarray[i] - 1];
+		i++;
+	}
+
+	// SENIOR rule 1 - the sum of valences must be even
+	// SENIOR rule 3 - the sum of valences >= 2 * (atomscount - maximum number of allowed components in the graph); edges - nodes + components >= 0
+	if ((totalvalence % 2 == 1) || (totalvalence < 2 * (i - maxcomponents))) {
+		return false;
+	}
+
+	return true;
+}
+
+
+/*double cParameters::getMassAndCounts(vector<int>& combarray, vector<int>& countsofelements, vector<double>& massesofelements) {
+	int i, size;
+
+	i = 0;
+	size = (int)countsofelements.size();
+	for (i = 0; i < size; i++) {
+		countsofelements[i] = 0;
+	}
+
+	i = 0;
+	size = (int)combarray.size();
+	while ((i < size) && (combarray[i] > 0)) {
+		countsofelements[combarray[i] - 1]++;
+		i++;
+	}
+
+	double mass = 0;
+	size = (int)countsofelements.size();
+	for (i = 0; i < size; i++) {
+		if (countsofelements[i] > 0) {
+			mass += massesofelements[i] * (double)(countsofelements[i]);
+		}
+	}
+
+	return mass;
+}*/
+
+
 cParameters::cParameters() {
 	clear();
 }
@@ -30,6 +103,7 @@ void cParameters::clear() {
 	minimumrelativeintensitythreshold = 1;
 	minimumabsoluteintensitythreshold = 0;
 	minimummz = 150;
+	maximummz = 0;
 	fwhm = 0.05;
 	bricksdatabasefilename = "";
 	bricksdatabase.clear();
@@ -41,15 +115,20 @@ void cParameters::clear() {
 	modificationsfilename = "";
 	searchedmodifications.clear();
 	maximumnumberofthreads = 1;
-	mode = denovoengine;
+	mode = dereplication;
 	scoretype = number_of_matched_peaks;
 	maximumcombinedlosses = 2;
 	//clearhitswithoutparent = false;
+	basicformulacheck = true;
+	advancedformulacheck = true;
+	noratiocheck = true;
+	mzdifftolerance = 0;
+	intensitytolerance = 0;
 	reportunmatchedtheoreticalpeaks = false;
 	generateisotopepattern = false;
 	minimumpatternsize = 1;
 	minimumfeaturesize = 1;
-	allionsmustbepresent = false;
+	minimumiontypes = 1;
 	cyclicnterminus = false;
 	cycliccterminus = false;
 	internalfragments = false;
@@ -117,6 +196,15 @@ int cParameters::checkAndPrepare(bool& terminatecomputation) {
 	string ibdfilename;
 	string mzmlname;
 
+	cPeaksList profilelist;
+	ifstream profilestream;
+	string profilemgfname;
+	string peaksfoldername;
+
+	int hrs, mins, secs;
+	QTime time;
+	bool good;
+
 	if (peaklistfilename.empty()) {
 		error = true;
 		errormessage = "A peaklist is not specified. Have you configured the engine (Search -> Settings...) ?\n";
@@ -193,197 +281,288 @@ int cParameters::checkAndPrepare(bool& terminatecomputation) {
 
 		if (!error) {
 
-			switch (peaklistfileformat) 
-			{
-			case txt:
-				peakliststream.open(peaklistfilename);
-				break;
-			case mgf:
-				peakliststream.open(peaklistfilename);
-				break;
-			case mzXML:
-				*os << "Converting the file " + peaklistfilename + " to mgf ... ";
+			switch (peaklistfileformat) {
+				case txt:
+					peakliststream.open(peaklistfilename);
+					break;
+				case mgf:
+					peakliststream.open(peaklistfilename);
+					break;
+				case mzXML:
+					*os << "Converting the file " + peaklistfilename + " to mzML ... ";
 				
-				#if OS_TYPE == UNX
-					s = installdir.toStdString() + "External/linux/any2mgf.sh " + peaklistfilename;
-					if (system(s.c_str()) != 0) {
-						error = true;
-						errormessage = "The file cannot be converted.\n";
-						errormessage += "Does the file '" + peaklistfilename + "' exist ?\n";
-						errormessage += "Is the directory with the file '" + peaklistfilename + "' writable ?\n";
-						errormessage += "Do you have FileConverter installed (OpenMS 2.x must be installed) ?\n";
-						errormessage += "Do you have 'any2mgf.sh' file located in '" + installdir.toStdString() + "External/linux' folder ?\n";
-						errormessage += "Is the file 'any2mgf.sh' executable (sudo chmod +x " + installdir.toStdString() + "External/linux/any2mgf.sh) ? \n";
-					}
-				#else
-					#if OS_TYPE == OSX
-						s = installdir.toStdString() + "External/macosx/any2mgf.sh " + peaklistfilename;
+					#if OS_TYPE == UNX
+						s = installdir.toStdString() + "External/linux/any2mzml.sh " + peaklistfilename;
 						if (system(s.c_str()) != 0) {
 							error = true;
 							errormessage = "The file cannot be converted.\n";
 							errormessage += "Does the file '" + peaklistfilename + "' exist ?\n";
 							errormessage += "Is the directory with the file '" + peaklistfilename + "' writable ?\n";
 							errormessage += "Do you have FileConverter installed (OpenMS 2.x must be installed) ?\n";
-							errormessage += "Do you have 'any2mgf.sh' file located in '" + installdir.toStdString() + "External/macosx' folder ?\n";
-							errormessage += "Is the file 'any2mgf.sh' executable ? \n";
+							errormessage += "Do you have 'any2mzml.sh' file located in '" + installdir.toStdString() + "External/linux' folder ?\n";
+							errormessage += "Is the file 'any2mzml.sh' executable (sudo chmod +x " + installdir.toStdString() + "External/linux/any2mzml.sh) ? \n";
 						}
-					#else		
-						s = "External\\windows\\any2mgf.bat \"" + peaklistfilename + "\"";
+					#else
+						#if OS_TYPE == OSX
+							s = installdir.toStdString() + "External/macosx/any2mzml.sh " + peaklistfilename;
+							if (system(s.c_str()) != 0) {
+								error = true;
+								errormessage = "The file cannot be converted.\n";
+								errormessage += "Does the file '" + peaklistfilename + "' exist ?\n";
+								errormessage += "Is the directory with the file '" + peaklistfilename + "' writable ?\n";
+								errormessage += "Do you have FileConverter installed (OpenMS 2.x must be installed) ?\n";
+								errormessage += "Do you have 'any2mzml.sh' file located in '" + installdir.toStdString() + "External/macosx' folder ?\n";
+								errormessage += "Is the file 'any2mzml.sh' executable ? \n";
+							}
+						#else		
+							s = "External\\windows\\any2mzml.bat \"" + peaklistfilename + "\"";
+							if (system(s.c_str()) != 0) {
+								error = true;
+								errormessage = "The file cannot be converted.\n";
+								errormessage += "Does the file '" + peaklistfilename + "' exist ?\n";
+								errormessage += "Is the directory with the file '" + peaklistfilename + "' writable ?\n";
+								errormessage += "Do you have FileConverter installed (OpenMS 2.x must be installed) ?\n";
+								errormessage += "Do you have a path to FileConverter in your PATH variable (e.g., 'C:/Program Files/OpenMS-2.3.0/bin') ?\n";
+								errormessage += "Do you have 'any2mzml.bat' file located in the '" + appname.toStdString() + "/External/windows' folder ?\n";
+							}
+						#endif
+					#endif
+
+					if (!error) {
+						*os << "ok" << endl << endl;
+						mzmlname = peaklistfilename + ".mzML";
+						peakliststream.open(mzmlname);
+					}
+					break;
+				case baf:
+					#if OS_TYPE == WIN
+						time.start();
+
+						*os << "Processing the file " + peaklistfilename + ":" << endl;
+
+						/*
+						s = "External\\windows\\baf2csv.bat \"" + peaklistfilename + "\"";
 						if (system(s.c_str()) != 0) {
 							error = true;
 							errormessage = "The file cannot be converted.\n";
 							errormessage += "Does the file '" + peaklistfilename + "' exist ?\n";
+							errormessage += "Do you have Bruker Daltonik's CompassXport installed ?\n";
+							errormessage += "Do you have path to the CompassXport.exe in your PATH variable ?\n";
 							errormessage += "Is the directory with the file '" + peaklistfilename + "' writable ?\n";
-							errormessage += "Do you have FileConverter installed (OpenMS 2.x must be installed) ?\n";
-							errormessage += "Do you have a path to FileConverter in your PATH variable (e.g., 'C:/Program Files/OpenMS-2.3.0/bin') ?\n";
-							errormessage += "Do you have 'any2mgf.bat' file located in the '" + appname.toStdString() + "/External/windows' folder ?\n";
+							errormessage += "Do you have 'baf2csv.bat' file located in the 'External/windows' folder ?\n";
 						}
-					#endif
-				#endif
 
-				if (!error) {
-					*os << "ok" << endl << endl;
-					peakliststream.open(peaklistfilename + ".mgf");
-				}
-				break;
-			case baf:
-				#if OS_TYPE == WIN
-					*os << "Processing the file " + peaklistfilename + ":" << endl;
+						if (!error) {
+							*os << "ok" << endl;
+							peakliststream.open(peaklistfilename + ".csv");
+						}
+						*/
 
-					*os << "centroid spectra ... ";
-					s = "External\\windows\\baf2csv.bat \"" + peaklistfilename + "\"";
-					if (system(s.c_str()) != 0) {
-						error = true;
-						errormessage = "The file cannot be converted.\n";
-						errormessage += "Does the file '" + peaklistfilename + "' exist ?\n";
-						errormessage += "Do you have Bruker Daltonik's CompassXport installed ?\n";
-						errormessage += "Do you have path to the CompassXport.exe in your PATH variable ?\n";
-						errormessage += "Is the directory with the file '" + peaklistfilename + "' writable ?\n";
-						errormessage += "Do you have 'baf2csv.bat' file located in the 'External/windows' folder ?\n";
-					}
+						mzmlname = peaklistfilename + ".mzML";
+						peakliststream.open(mzmlname);
+						good = peakliststream.good();
+						peakliststream.close();
 
-					if (!error) {
-						*os << "ok" << endl;
-						peakliststream.open(peaklistfilename + ".csv");
-					}
+						if (good) {
+							*os << "The previously converted centroid spectra were found." << endl;
+							*os << "The following file was used: " << mzmlname << endl;
+						}
+						else {
+							*os << "centroid spectra ... ";
+
+							s = "External\\windows\\baf2mzml.bat \"" + peaklistfilename + "\"";
+							if (system(s.c_str()) != 0) {
+								error = true;
+								errormessage = "The file cannot be converted.\n";
+								errormessage += "Does the file '" + peaklistfilename + "' exist ?\n";
+								errormessage += "Do you have Bruker Daltonik's CompassXport installed ?\n";
+								errormessage += "Do you have path to the CompassXport.exe in your PATH variable ?\n";
+								errormessage += "Is the directory with the file '" + peaklistfilename + "' writable ?\n";
+								errormessage += "Do you have 'baf2mzml.bat' file located in the 'External/windows' folder ?\n";
+							}
+							if (!error) {
+								*os << "ok" << endl;
+							}
+						}
+
+						if (!error) {
+							peakliststream.open(mzmlname);
+						}
+
+						if (!error && useprofiledata && convertprofiledata) {
+							*os << "profile spectra ... ";
+							s = "External\\windows\\baf2profile.bat \"" + peaklistfilename + "\"";
+							if (system(s.c_str()) != 0) {
+								error = true;
+								errormessage = "The file cannot be converted.\n";
+								errormessage += "Does the file '" + peaklistfilename + "' exist ?\n";
+								errormessage += "Do you have Bruker Daltonik's CompassXport installed ?\n";
+								errormessage += "Do you have path to the CompassXport.exe in your PATH variable ?\n";
+								errormessage += "Is the directory with the file '" + peaklistfilename + "' writable ?\n";
+								errormessage += "Do you have 'baf2profile.bat' file located in the 'External/windows' folder ?\n";
+							}
+
+							if (!error) {
+								*os << "ok" << endl;
+							}
+						}
+
+						*os << endl;
+
+						secs = time.elapsed() / 1000;
+						mins = (secs / 60) % 60;
+						hrs = (secs / 3600);
+						secs = secs % 60;
+
+						*os << "The data conversion took: " << to_string(hrs) << " hrs, " << to_string(mins) << " min, " << to_string(secs) << " sec." << endl << endl;
+					#endif
+					break;
+				case raw:
+					#if OS_TYPE == WIN
+						*os << "Converting the file " + peaklistfilename + " ... ";
 
-					if (useprofiledata && convertprofiledata) {
-						*os << "profile spectra ... ";
-						s = "External\\windows\\baf2profile.bat \"" + peaklistfilename + "\"";
+						s = "External\\windows\\raw2mzmlpeaks.bat \"" + peaklistfilename + "\"";
 						if (system(s.c_str()) != 0) {
 							error = true;
 							errormessage = "The file cannot be converted.\n";
+							errormessage += "Is the file '" + peaklistfilename + "' opened elsewhere ?\n";
 							errormessage += "Does the file '" + peaklistfilename + "' exist ?\n";
-							errormessage += "Do you have Bruker Daltonik's CompassXport installed ?\n";
-							errormessage += "Do you have path to the CompassXport.exe in your PATH variable ?\n";
 							errormessage += "Is the directory with the file '" + peaklistfilename + "' writable ?\n";
-							errormessage += "Do you have 'baf2profile.bat' file located in the 'External/windows' folder ?\n";
+							errormessage += "Do you have msconvert.exe installed (OpenMS 2.x including ProteoWizard must be installed) ?\n";
+							errormessage += "Do you have a path to msconvert.exe in your PATH variable (e.g., 'C:/Program Files/OpenMS-2.3.0/share/OpenMS/THIRDPARTY/pwiz-bin') ?\n";
+							errormessage += "Do you have 'raw2mzmlpeaks.bat' file located in the '" + appname.toStdString() + "/External/windows' folder ?\n";
+						}
+
+						if (!error && useprofiledata) {
+							s = "External\\windows\\raw2mzml.bat \"" + peaklistfilename + "\"";
+							if (system(s.c_str()) != 0) {
+								error = true;
+								errormessage = "The file cannot be converted.\n";
+								errormessage += "Is the file '" + peaklistfilename + "' opened elsewhere ?\n";
+								errormessage += "Does the file '" + peaklistfilename + "' exist ?\n";
+								errormessage += "Is the directory with the file '" + peaklistfilename + "' writable ?\n";
+								errormessage += "Do you have msconvert.exe installed (OpenMS 2.x including ProteoWizard must be installed) ?\n";
+								errormessage += "Do you have a path to msconvert.exe in your PATH variable (e.g., 'C:/Program Files/OpenMS-2.3.0/share/OpenMS/THIRDPARTY/pwiz-bin') ?\n";
+								errormessage += "Do you have 'raw2mzml.bat' file located in the '" + appname.toStdString() + "/External/windows' folder ?\n";
+							}
 						}
 
 						if (!error) {
-							*os << "ok" << endl;
+							*os << "ok" << endl << endl;
+							mzmlname = peaklistfilename.substr(0, peaklistfilename.rfind('.')) + "_converted.mzML";
+							peakliststream.open(mzmlname);
 						}
-					}
+					#endif
+					break;
+				case dat:
+					#if OS_TYPE == WIN
+						foldername = peaklistfilename.substr(0, peaklistfilename.rfind('/'));
+						peaksfoldername = foldername.substr(0, foldername.size() - 4) + "_PEAKS.raw";
 
-					*os << endl;
-				#endif
-				break;
-			case raw:
-				#if OS_TYPE == WIN
-					*os << "Converting the file " + peaklistfilename + " ... ";
-					s = "External\\windows\\raw2mzml.bat \"" + peaklistfilename + "\"";
-					if (system(s.c_str()) != 0) {
-						error = true;
-						errormessage = "The file cannot be converted.\n";
-						errormessage += "Is the file '" + peaklistfilename + "' opened elsewhere ?\n";
-						errormessage += "Does the file '" + peaklistfilename + "' exist ?\n";
-						errormessage += "Is the directory with the file '" + peaklistfilename + "' writable ?\n";
-						errormessage += "Do you have msconvert.exe installed (OpenMS 2.x including ProteoWizard must be installed) ?\n";
-						errormessage += "Do you have a path to msconvert.exe in your PATH variable (e.g., 'C:/Program Files/OpenMS-2.3.0/share/OpenMS/THIRDPARTY/pwiz-bin') ?\n";
-						errormessage += "Do you have 'raw2mzml.bat' file located in the '" + appname.toStdString() + "/External/windows' folder ?\n";
-					}
+						*os << "Generating centroid data folder from " + foldername + " ... ";
+						s = "External\\windows\\waters\\profile2peaks.exe \"" + foldername + "\"";
+						if (system(s.c_str()) != 0) {
+							error = true;
+							errormessage = "The raw data folder cannot be converted.\n";
+							errormessage += "Does the folder '" + foldername + "' exist ?\n";
+							errormessage += "Is the folder with the folder '" + foldername + "' writable ?\n";
+							errormessage += "Do you have 'profile2peaks.exe' file located in the 'External/windows/waters' folder ?\n";
+						}
+						else {
+							*os << "ok" << endl << endl;
+							*os << "Centroid data folder " + peaksfoldername + " successfully created." << endl << endl;
+						}
 
-					if (!error) {
-						*os << "ok" << endl << endl;
-						mzmlname = peaklistfilename.substr(0, peaklistfilename.rfind('.')) + ".mzML";
-						peakliststream.open(mzmlname);
-					}
-				#endif
-				break;
-			case dat:
-				#if OS_TYPE == WIN
-					foldername = peaklistfilename.substr(0, peaklistfilename.rfind('/'));
-					*os << "Converting the raw data folder " + foldername + " ... ";
-					s = "External\\windows\\waters\\raw2mgf.exe \"" + foldername + "\"";
-					if (system(s.c_str()) != 0) {
-						error = true;
-						errormessage = "The raw data folder cannot be converted.\n";
-						errormessage += "Does the folder '" + foldername + "' exist ?\n";
-						errormessage += "Is the folder with the folder '" + foldername + "' writable ?\n";
-						errormessage += "Do you have 'raw2mgf.exe' file located in the 'External/windows/waters' folder ?\n";
-					}
+						if (!error) {
+							*os << "Converting profile data " + foldername + " ... ";
+							s = "External\\windows\\waters\\raw2mgf.exe \"" + foldername + "\"";
+							if (system(s.c_str()) != 0) {
+								error = true;
+								errormessage = "The raw data folder cannot be converted.\n";
+								errormessage += "Does the folder '" + foldername + "' exist ?\n";
+								errormessage += "Is the folder with the folder '" + foldername + "' writable ?\n";
+								errormessage += "Do you have 'raw2mgf.exe' file located in the 'External/windows/waters' folder ?\n";
+							}
+							else {
+								*os << "ok" << endl << endl;
+							}
+						}
 
-					if (!error) {
-						*os << "ok" << endl << endl;
-						string mgfname = foldername.substr(0, foldername.rfind('.')) + ".mgf";
-						peakliststream.open(mgfname);
-					}
-				#endif
-				break;
-			case mis:
-				#if OS_TYPE == WIN
-					foldername = peaklistfilename.substr(0, peaklistfilename.rfind('.'));
-					*os << "Converting flexImaging data folder " + foldername + " ... ";
-					s = "External\\windows\\mis2csv.bat \"" + foldername + "\"";
-					if (system(s.c_str()) != 0) {
-						error = true;
-						errormessage = "The folder cannot be converted.\n";
-						errormessage += "Does the folder '" + foldername + "' exist ?\n";
-						errormessage += "Do you have Bruker Daltonik's CompassXport installed ?\n";
-						errormessage += "Do you have path to the CompassXport.exe in your PATH variable ?\n";
-						errormessage += "Is the directory with the file '" + peaklistfilename + "' writable ?\n";
-						errormessage += "Do you have 'mis2csv.bat' file located in the 'External/windows' folder ?\n";
-					}
+						if (!error) {
+							*os << "Converting centroid data " + peaksfoldername + " ... ";
+							s = "External\\windows\\waters\\raw2mgf.exe \"" + peaksfoldername + "\"";
+							if (system(s.c_str()) != 0) {
+								error = true;
+								errormessage = "The raw data folder cannot be converted.\n";
+								errormessage += "Does the folder '" + peaksfoldername + "' exist ?\n";
+								errormessage += "Is the folder with the folder '" + peaksfoldername + "' writable ?\n";
+								errormessage += "Do you have 'raw2mgf.exe' file located in the 'External/windows/waters' folder ?\n";
+							}
+							else {
+								*os << "ok" << endl << endl;
+							}
+						}
 
-					if (!error) {
-						*os << "ok" << endl << endl;
-						peakliststream.open(foldername + ".baf.csv");
-						spotliststream.open(foldername + ".baf.txt");
-					}
-				#endif
-				break;
-			case ser:
-				#if OS_TYPE == WIN
-					foldername = peaklistfilename.substr(0, peaklistfilename.length() - 4);
-					*os << "Converting apex data folder " + foldername + " ... ";
-					s = "External\\windows\\ser2csv.bat \"" + foldername + "\"";
-					if (system(s.c_str()) != 0) {
-						error = true;
-						errormessage = "The folder cannot be converted.\n";
-						errormessage += "Does the folder '" + foldername + "' exist ?\n";
-						errormessage += "Do you have Bruker Daltonik's CompassXport installed ?\n";
-						errormessage += "Do you have path to the CompassXport.exe in your PATH variable ?\n";
-						errormessage += "Is the directory with the file '" + peaklistfilename + "' writable ?\n";
-						errormessage += "Do you have 'ser2csv.bat' file located in the 'External/windows' folder ?\n";
-					}
+						if (!error) {
+							string mgfname = peaksfoldername.substr(0, peaksfoldername.rfind('.')) + ".mgf";
+							peakliststream.open(mgfname);
+						}
+					#endif
+					break;
+				case mis:
+					#if OS_TYPE == WIN
+						foldername = peaklistfilename.substr(0, peaklistfilename.rfind('.'));
+						*os << "Converting flexImaging data folder " + foldername + " ... ";
+						s = "External\\windows\\mis2csv.bat \"" + foldername + "\"";
+						if (system(s.c_str()) != 0) {
+							error = true;
+							errormessage = "The folder cannot be converted.\n";
+							errormessage += "Does the folder '" + foldername + "' exist ?\n";
+							errormessage += "Do you have Bruker Daltonik's CompassXport installed ?\n";
+							errormessage += "Do you have path to the CompassXport.exe in your PATH variable ?\n";
+							errormessage += "Is the directory with the file '" + peaklistfilename + "' writable ?\n";
+							errormessage += "Do you have 'mis2csv.bat' file located in the 'External/windows' folder ?\n";
+						}
 
-					if (!error) {
-						*os << "ok" << endl << endl;
-						peakliststream.open(foldername + ".csv");
-						titleliststream.open(foldername + ".txt");
-					}
-				#endif
-				break;
-			case mzML:
-				peakliststream.open(peaklistfilename);
-				break;
-			case imzML:
-				ibdfilename = peaklistfilename.substr(0, (int)peaklistfilename.size() - 5);
-				ibdfilename += "ibd";
-				peakliststream.open(ibdfilename, std::ifstream::binary);
-				break;
-			default:
-				break;
+						if (!error) {
+							*os << "ok" << endl << endl;
+							peakliststream.open(foldername + ".baf.csv");
+							spotliststream.open(foldername + ".baf.txt");
+						}
+					#endif
+					break;
+				case ser:
+					#if OS_TYPE == WIN
+						foldername = peaklistfilename.substr(0, peaklistfilename.length() - 4);
+						*os << "Converting apex data folder " + foldername + " ... ";
+						s = "External\\windows\\ser2csv.bat \"" + foldername + "\"";
+						if (system(s.c_str()) != 0) {
+							error = true;
+							errormessage = "The folder cannot be converted.\n";
+							errormessage += "Does the folder '" + foldername + "' exist ?\n";
+							errormessage += "Do you have Bruker Daltonik's CompassXport installed ?\n";
+							errormessage += "Do you have path to the CompassXport.exe in your PATH variable ?\n";
+							errormessage += "Is the directory with the file '" + peaklistfilename + "' writable ?\n";
+							errormessage += "Do you have 'ser2csv.bat' file located in the 'External/windows' folder ?\n";
+						}
+
+						if (!error) {
+							*os << "ok" << endl << endl;
+							peakliststream.open(foldername + ".csv");
+							titleliststream.open(foldername + ".txt");
+						}
+					#endif
+					break;
+				case mzML:
+					peakliststream.open(peaklistfilename);
+					break;
+				case imzML:
+					ibdfilename = peaklistfilename.substr(0, (int)peaklistfilename.size() - 5);
+					ibdfilename += "ibd";
+					peakliststream.open(ibdfilename, std::ifstream::binary);
+					break;
+				default:
+					break;
 			}
 
 		}
@@ -404,7 +583,7 @@ int cParameters::checkAndPrepare(bool& terminatecomputation) {
 				}
 			}
 			else {
-				if (os && (peaklistfileformat != mzML) && (peaklistfileformat != imzML) && (peaklistfileformat != raw) && (peaklistfileformat != ser)) {
+				if (os && (peaklistfileformat != mzML) && (peaklistfileformat != mzXML) && (peaklistfileformat != imzML) && (peaklistfileformat != baf) && (peaklistfileformat != raw) && (peaklistfileformat != ser)) {
 					*os << "Loading the peaklist(s)... ";
 				}
 				switch (peaklistfileformat) {
@@ -412,13 +591,58 @@ int cParameters::checkAndPrepare(bool& terminatecomputation) {
 					peaklistseries.loadFromPlainTextStream(peakliststream);
 					break;
 				case mzXML:
+					errtype = peaklistseries.loadFromMZMLStream(mzmlname, peakliststream, fwhm, mode, os, terminatecomputation);
+					if (errtype == -1) {
+						error = true;
+						errormessage = "Aborted by user.\n";
+					}
+					if (errtype == -2) {
+						error = true;
+						#if OS_TYPE == UNX
+							errormessage = "Raw data cannot be converted.\n";
+							errormessage += "Does the file '" + mzmlname + "' exist ?\n";
+							errormessage += "Is the directory with the file '" + mzmlname + "' writable ?\n";
+							errormessage += "Do you have enough space on your hard drive ?\n";
+							errormessage += "Do you have OpenMS 2.x installed ?\n";
+							errormessage += "Do you have 'raw2peaks.sh' file located in '" + installdir.toStdString() + "External/linux' folder ?\n";
+							errormessage += "Is the file 'raw2peaks.sh' executable (sudo chmod +x " + installdir.toStdString() + "External/linux/raw2peaks.sh) ? \n";
+						#else
+							#if OS_TYPE == OSX
+								errormessage = "Raw data cannot be converted.\n";
+								errormessage += "Does the file '" + mzmlname + "' exist ?\n";
+								errormessage += "Is the directory with the file '" + mzmlname + "' writable ?\n";
+								errormessage += "Do you have enough space on your hard drive ?\n";
+								errormessage += "Do you have OpenMS 2.x installed ?\n";
+								errormessage += "Do you have 'raw2peaks.sh' file located in '" + installdir.toStdString() + "External/macosx' folder ?\n";
+								errormessage += "Is the file 'raw2peaks.sh' executable (sudo chmod +x " + installdir.toStdString() + "External/macosx/raw2peaks.sh) ? \n";
+							#else		
+								errormessage = "Raw data cannot be converted.\n";
+								errormessage += "Does the file '" + mzmlname + "' exist ?\n";
+								errormessage += "Is the directory with the file '" + mzmlname + "' writable ?\n";
+								errormessage += "Do you have enough space on your hard drive ?\n";
+								errormessage += "Do you have OpenMS 2.x installed ?\n";
+								errormessage += "Do you have a path to OpenMS binaries folder in your PATH variable (e.g., 'C:/Program Files/OpenMS-2.3.0/bin') ?\n";
+								errormessage += "Do you have 'raw2peaks.bat' file located in the '" + appname.toStdString() + "/External/windows' folder ?\n";
+							#endif
+						#endif
+					}
+					break;
 				case mgf:
 					peaklistseries.loadFromMGFStream(peakliststream);
 					break;
 				case baf:
+					/*
 					#if OS_TYPE == WIN
 						peaklistseries.loadFromBAFStream(peakliststream);
 					#endif
+					*/
+					#if OS_TYPE == WIN
+						errtype = peaklistseries.loadFromMZMLStream(mzmlname, peakliststream, fwhm, mode, os, terminatecomputation);
+						if (errtype == -1) {
+							error = true;
+							errormessage = "Aborted by user.\n";
+						}
+					#endif
 					break;
 				case raw:
 					#if OS_TYPE == WIN
@@ -437,15 +661,29 @@ int cParameters::checkAndPrepare(bool& terminatecomputation) {
 							errormessage += "Do you have a path to OpenMS binaries folder in your PATH variable (e.g., 'C:/Program Files/OpenMS-2.3.0/bin') ?\n";
 							errormessage += "Do you have 'raw2peaks.bat' file located in the '" + appname.toStdString() + "/External/windows' folder ?\n";
 						}
-						if (errtype == -3) {
-							error = true;
-							errormessage = "Failed to load the mzML file, zlib compression is not supported. The spectra must be stored in the mzML file with the attribute \"no compression\".\n";
-						}
 					#endif
 					break;
 				case dat:
 					#if OS_TYPE == WIN
 						peaklistseries.loadFromMGFStream(peakliststream);
+
+						profilemgfname = foldername.substr(0, foldername.rfind('.')) + ".mgf";
+						profilestream.open(profilemgfname);
+
+						for (int i = 0; i < peaklistseries.size(); i++) {
+							profilelist.clear();
+							profilelist.loadFromMGFStream(profilestream);
+
+							if (peaklistseries[i].getTitle().compare(profilelist.getTitle()) != 0) {
+								error = true;
+								errormessage = "The number of spectra in " + foldername + " and " + peaksfoldername + " is different.\n";
+								break;
+							}
+
+							fixIntensities(peaklistseries[i], profilelist);
+						}
+
+						profilestream.close();
 					#endif
 					break;
 				case mis:
@@ -511,10 +749,6 @@ int cParameters::checkAndPrepare(bool& terminatecomputation) {
 							#endif
 						#endif
 					}
-					if (errtype == -3) {
-						error = true;
-						errormessage = "Failed to load the mzML file, zlib compression is not supported. The spectra must be stored in the mzML file with the attribute \"no compression\".\n";
-					}
 					break;
 				case imzML:
 					errtype = peaklistseries.loadFromIMZMLStream(peaklistfilename, peakliststream, fwhm, defaultmaxx, defaultmaxy, defaultpixelsizex, defaultpixelsizey, vendor, os, terminatecomputation);
@@ -560,7 +794,7 @@ int cParameters::checkAndPrepare(bool& terminatecomputation) {
 				default:
 					break;
 				}
-				if (os && (peaklistfileformat != mzML) && (peaklistfileformat != imzML) && (peaklistfileformat != raw) && (peaklistfileformat != ser)) {
+				if (os && (peaklistfileformat != mzML) && (peaklistfileformat != mzXML) && (peaklistfileformat != imzML) && (peaklistfileformat != baf) && (peaklistfileformat != raw) && (peaklistfileformat != ser)) {
 					*os << "ok" << endl << endl;
 				}
 			}
@@ -571,7 +805,7 @@ int cParameters::checkAndPrepare(bool& terminatecomputation) {
 
 
 	// bricksdatabase check
-	if (!error && ((mode == denovoengine) || (mode == singlecomparison) || (mode == databasesearch))) {
+	if (!error && ((mode == denovoengine) || ((mode == singlecomparison) && (peptidetype != other)) || ((mode == databasesearch) && (peptidetype != other)))) {
 
 		bricksdatabasestream.open(bricksdatabasefilename);
 		if (!bricksdatabasestream.good()) {
@@ -622,7 +856,7 @@ int cParameters::checkAndPrepare(bool& terminatecomputation) {
 
 
 	// modifications check
-	if (!error && ((mode == denovoengine) || (mode == singlecomparison) || (mode == databasesearch))) {
+	if (!error && ((mode == denovoengine) || (mode == singlecomparison) || ((mode == databasesearch) && (peptidetype != other)))) {
 
 		searchedmodifications.clear();
 
@@ -734,7 +968,7 @@ int cParameters::checkAndPrepare(bool& terminatecomputation) {
 
 
 	// check theoretical fragments in positive/negative mode
-	if (!error && (mode == dereplication)) {
+	if (!error && ((mode == dereplication) || (mode == compoundsearch))) {
 		i = 0;
 		while (i < (int)ionsfortheoreticalspectra.size()) {
 			if (iondefinitions[ionsfortheoreticalspectra[i]].positive != (precursorcharge > 0)) {
@@ -747,15 +981,6 @@ int cParameters::checkAndPrepare(bool& terminatecomputation) {
 	}
 
 
-	// calculate combinations of neutral losses
-	if (!error) {
-		errtype = calculateNeutralLosses(terminatecomputation, errormessage);
-		if (errtype == -1) {
-			error = true;
-		}
-	}
-
-
 	// report errors and return
 	if (error) {
 		if (os) {
@@ -772,18 +997,60 @@ int cParameters::checkAndPrepare(bool& terminatecomputation) {
 }
 
 
-bool cParameters::checkModifications(cSequence& sequence, int& startmodifid, int& endmodifid, int& middlemodifid, string& errormessage) {
-	startmodifid = 0;
-	endmodifid = 0;
-	middlemodifid = 0;
-	errormessage = "";
-
-	if ((sequence.getPeptideType() == linear) || (sequence.getPeptideType() == branched) || (sequence.getPeptideType() == branchcyclic) || (sequence.getPeptideType() == linearpolyketide)) {
+int cParameters::prepareLossesAndCompounds(bool& terminatecomputation) {
+	bool error = false;
+	string errormessage = "";
+	int errtype;
 
-		if ((sequence.getPeptideType() == linear) || (sequence.getPeptideType() == branched) || (sequence.getPeptideType() == linearpolyketide)) {
-			startmodifid = -1;
-			endmodifid = -1;
-		}
+
+	// calculate combinations of neutral losses or generate compounds
+	neutrallossesdefinitions.clear();
+	neutrallossesfortheoreticalspectra.clear();
+	numberofgeneratedneutrallosses = 0;
+	if (!error) {
+		if ((mode == denovoengine) || (mode == singlecomparison) || (mode == databasesearch) || (mode == dereplication)) {
+			errtype = calculateNeutralLosses(terminatecomputation, errormessage);
+			if (errtype == -1) {
+				error = true;
+			}
+		}
+		else if (mode == compoundsearch) {
+			errtype = generateCompounds(terminatecomputation, errormessage); // uses ionsfortheoreticalspectra
+			if (errtype == -1) {
+				error = true;
+			}
+		}
+	}
+
+
+	// report errors and return
+	if (error) {
+		if (os) {
+			*os << endl << endl;
+			*os << "Error: " << errormessage.c_str() << endl;
+			*os << endl;
+			*os << endl;
+		}
+		return -1;
+	}
+
+
+	return 0;
+}
+
+
+bool cParameters::checkModifications(cSequence& sequence, int& startmodifid, int& endmodifid, int& middlemodifid, string& errormessage) {
+	startmodifid = 0;
+	endmodifid = 0;
+	middlemodifid = 0;
+	errormessage = "";
+
+	if ((sequence.getPeptideType() == linear) || (sequence.getPeptideType() == branched) || (sequence.getPeptideType() == branchcyclic) || (sequence.getPeptideType() == linearpolyketide)) {
+
+		if ((sequence.getPeptideType() == linear) || (sequence.getPeptideType() == branched) || (sequence.getPeptideType() == linearpolyketide)) {
+			startmodifid = -1;
+			endmodifid = -1;
+		}
 
 		if ((sequence.getPeptideType() == branched) || (sequence.getPeptideType() == branchcyclic)) {
 			middlemodifid = -1;
@@ -835,20 +1102,23 @@ string cParameters::printToString() {
 
 	s += "Mode: ";
 	switch ((eModeType)mode) {
-	case denovoengine:
-		s += "De Novo Search Engine";
-		break;
-	case singlecomparison:
-		s += "Compare Peaklist(s) with Spectrum of Searched Sequence";
-		break;
-	case databasesearch:
-		s += "Compare Peaklist with Database - MS/MS data";
-		break;
-	case dereplication:
-		s += "Compare Peaklist(s) with Database - MS or MSI data";
-		break;
-	default:
-		break;
+		case denovoengine:
+			s += "De Novo Search Engine - MS/MS";
+			break;
+		case singlecomparison:
+			s += "Compare Peaklist(s) with Spectrum of Searched Sequence - MS/MS";
+			break;
+		case databasesearch:
+			s += "Compare Peaklist with Database - MS/MS";
+			break;
+		case dereplication:
+			s += "Compare Peaklist(s) with Database - MS, LC-MS, MSI";
+			break;
+		case compoundsearch:
+			s += "Compound Search - MS, LC-MS, MSI";
+			break;
+		default:
+			break;
 	}
 	s += "\n";
 
@@ -897,6 +1167,7 @@ string cParameters::printToString() {
 	s += "Minimum Threshold of Relative Intensity: " + to_string(minimumrelativeintensitythreshold) + "\n";
 	s += "Minimum Threshold of Absolute Intensity: " + to_string(minimumabsoluteintensitythreshold) + "\n";
 	s += "Minimum m/z Ratio: " + to_string(minimummz) + "\n";
+	s += "Maximum m/z Ratio: " + to_string(maximummz) + "\n";
 	s += "FWHM: " + to_string(fwhm) + "\n";
 	s += "Building Blocks Database File: " + bricksdatabasefilename + "\n";
 	s += "Maximum Number of Combined Blocks (start, middle, end): " + to_string(maximumbricksincombinationbegin) + ", " + to_string(maximumbricksincombinationmiddle) + ", " + to_string(maximumbricksincombinationend) + "\n";
@@ -981,7 +1252,7 @@ string cParameters::printToString() {
 	}
 	s += "\n";
 
-	s += "Neutral Losses: ";
+	s += "Neutral Losses / Chemical Elements: ";
 	for (int i = 0; i < (int)originalneutrallossesfortheoreticalspectra.size(); i++) {
 		s += originalneutrallossesdefinitions[originalneutrallossesfortheoreticalspectra[i]].summary;
 		if (i < (int)originalneutrallossesfortheoreticalspectra.size() - 1) {
@@ -990,7 +1261,7 @@ string cParameters::printToString() {
 	}
 	s += "\n";
 
-	s += "Maximum Number of Combined Neutral Losses: " + to_string(maximumcombinedlosses) + "\n";
+	s += "Maximum Number of Combined Neutral Losses/Elements: " + to_string(maximumcombinedlosses) + "\n";
 
 	//s += "Remove Hits of Fragments without Hits of Parent Fragments: ";
 	//s += clearhitswithoutparent ? "on" : "off";
@@ -1004,18 +1275,33 @@ string cParameters::printToString() {
 	s += generateisotopepattern ? "on" : "off";
 	s += "\n";
 	
-	s += "Minimum Pattern Size: " + to_string(minimumpatternsize) + "\n";
+	s += "Minimum Number of Isotopic Peaks: " + to_string(minimumpatternsize) + "\n";
+
+	s += "Minimum Number of Spectra: " + to_string(minimumfeaturesize) + "\n";
+
+	s += "Minimum Number of Ion Types: " + to_string(minimumiontypes) + "\n";
 
-	s += "Minimum Feature Size: " + to_string(minimumfeaturesize) + "\n";
+	s += "Basic Formula Check: ";
+	s += basicformulacheck ? "on" : "off";
+	s += "\n";
+
+	s += "Advanced Formula Check: ";
+	s += advancedformulacheck ? "on" : "off";
+	s += "\n";
 
-	s += "All Ions Must be Annotated: ";
-	s += allionsmustbepresent ? "on" : "off";
+	s += "N/O Ratio Check: ";
+	s += noratiocheck ? "on" : "off";
 	s += "\n";
 
+	s += "Isotope m/z Tolerance: " + to_string(mzdifftolerance) + "\n";
+
+	s += "Isotope Intensity Tolerance: " + to_string(intensitytolerance) + "\n";
+
 	s += "Searched Sequence: " + originalsearchedsequence + "\n";
 	s += "N-terminal Modification: " + searchedsequenceNtermmodif + "\n";
 	s += "C-terminal Modification: " + searchedsequenceCtermmodif + "\n";
 	s += "Branch Modification: " + searchedsequenceTmodif + "\n";
+	s += "Formula: " + searchedsequenceformula + "\n";
 
 	s += "\n";
 
@@ -1051,21 +1337,24 @@ int cParameters::calculateNeutralLosses(bool& terminatecomputation, string& erro
 	cSummaryFormula tmpformula;
 	string tmpstring;
 	neutralLoss loss;
-	int i;
 
 	cBricksDatabase neutrallossesbrickdatabase;
 	cBrick tmpbrick;
+	string tmpstr;
+	vector<int> valences;
+	bool validvalences = false;
+
+	vector<int> limitsofelements;
+	vector<int> countsofelements;
+	vector<double> massesofelements;
+
 	int numberofbasicbricks = 0;
-	string compositionname;
-	vector<int> intcomposition;
+
+	double sumofmasses;
 
 	int compressionlimit = 100000;
 	bool compressformulas;
 
-	bool undefinedelement;
-	int valence;
-	int atomscount;
-
 	//int stringsizeest = 0;
 	//int mapsizeest = 0;
 	//int doublesizeest = 0;
@@ -1075,13 +1364,20 @@ int cParameters::calculateNeutralLosses(bool& terminatecomputation, string& erro
 		*os << "Calculating combinations of neutral losses... " << endl;
 	}
 
-	for (i = 0; i < (int)originalneutrallossesfortheoreticalspectra.size(); i++) {
-		tmpformula.setFormula(originalneutrallossesdefinitions[originalneutrallossesfortheoreticalspectra[i]].summary, false);
+	for (int i = 0; i < (int)originalneutrallossesfortheoreticalspectra.size(); i++) {
+		tmpstr = originalneutrallossesdefinitions[originalneutrallossesfortheoreticalspectra[i]].summary;
+
+		if (tmpstr.rfind(':') != string::npos) {
+			tmpstr = tmpstr.substr(0, tmpstr.rfind(':'));
+		}
+
+		tmpformula.setFormula(tmpstr, false);
 
 		tmpbrick.clear();
+		tmpbrick.setName(originalneutrallossesdefinitions[originalneutrallossesfortheoreticalspectra[i]].summary);
 		tmpbrick.setComposition(to_string(numberofbasicbricks + 1), false);
 		tmpbrick.setMass(tmpformula.getMass());
-		tmpbrick.setSummary(originalneutrallossesdefinitions[originalneutrallossesfortheoreticalspectra[i]].summary);
+		tmpbrick.setSummary(tmpstr);
 		tmpbrick.createSummaryMap();
 
 		neutrallossesbrickdatabase.push_back(tmpbrick);
@@ -1091,75 +1387,168 @@ int cParameters::calculateNeutralLosses(bool& terminatecomputation, string& erro
 
 	neutrallossesbrickdatabase.sortbyMass();
 
+	for (int i = 0; i < neutrallossesbrickdatabase.size(); i++) {
+		countsofelements.push_back(0);
+		massesofelements.push_back(neutrallossesbrickdatabase[i].getMass());
+
+		tmpstr = neutrallossesbrickdatabase[i].getName();
+		if (tmpstr.rfind(':') != string::npos) {
+			tmpstr = tmpstr.substr(tmpstr.rfind(':') + 1);
+			limitsofelements.push_back(QVariant(tmpstr.c_str()).toInt());
+		}
+		else {
+			limitsofelements.push_back(0);
+		}
+
+		tmpstr = neutrallossesbrickdatabase[i].getSummary();
+
+		if (tmpstr.compare("H") == 0) {
+			valences.push_back(1);
+		}
+
+		if (tmpstr.compare("C") == 0) {
+			valences.push_back(4);
+		}
+
+		if (tmpstr.compare("O") == 0) {
+			valences.push_back(2);
+		}
+
+		if (tmpstr.compare("N") == 0) {
+			valences.push_back(3);
+		}
+
+		if (tmpstr.compare("S") == 0) {
+			valences.push_back(6);
+		}
+
+		if (tmpstr.compare("P") == 0) {
+			valences.push_back(5);
+		}
+
+		if (tmpstr.compare("Li") == 0) {
+			valences.push_back(1);
+		}
+
+		if (tmpstr.compare("Na") == 0) {
+			valences.push_back(1);
+		}
+
+		if (tmpstr.compare("K") == 0) {
+			valences.push_back(1);
+		}
+
+		if (tmpstr.compare("F") == 0) {
+			valences.push_back(1);
+		}
+
+		if (tmpstr.compare("Cl") == 0) {
+			valences.push_back(1);
+		}
+
+		if (tmpstr.compare("Br") == 0) {
+			valences.push_back(1);
+		}
+
+		if (tmpstr.compare("I") == 0) {
+			valences.push_back(1);
+		}
+
+		if (tmpstr.compare("Si") == 0) {
+			valences.push_back(4);
+		}
+	}
+
+	if (basicformulacheck && (neutrallossesbrickdatabase.size() > 0) && (neutrallossesbrickdatabase.size() == valences.size())) {
+		validvalences = true;
+
+		if (os) {
+			*os << "Filtering using Senior's rules has been enabled." << endl;
+		}
+	}
+
 	vector<int> combarray;
-	for (i = 0; i < maximumcombinedlosses; i++) {
+	for (int i = 0; i < maximumcombinedlosses; i++) {
 		combarray.push_back(0);
 	}
 
 	map<string, int> atoms;
-	map<int, int> counts;
 	vector<int> max_counts;
 	bool skipcombination;
 	bool bruteforce = false;
 
-	if (mode == singlecomparison) {
+	if ((mode == singlecomparison) || (mode == databasesearch)) {
 
-		bruteforce = true;
-		for (i = 0; i < neutrallossesbrickdatabase.size(); i++) {
-			if (neutrallossesbrickdatabase[i].getSummaryMap().size() == 1) {
-				auto it = neutrallossesbrickdatabase[i].getSummaryMap().begin();
-				if (it->second != 1) {
+		if ((peptidetype == other) && (neutrallossesbrickdatabase.size() > 0)) {
+
+			bruteforce = true;
+			for (int i = 0; i < neutrallossesbrickdatabase.size(); i++) {
+				if (neutrallossesbrickdatabase[i].getSummaryMap().size() == 1) {
+					auto it = neutrallossesbrickdatabase[i].getSummaryMap().begin();
+					if (it->second != 1) {
+						bruteforce = false;
+						break;
+					}
+				}
+				else {
 					bruteforce = false;
 					break;
 				}
 			}
-			else {
-				bruteforce = false;
-				break;
-			}
+
 		}
 
+	}
+
+	if (mode == singlecomparison) {
+			
 		// calculate molecular formula of searched sequence
 		if (bruteforce) {
 
 			*os << "Brute force fragmentation enabled. Maximum numbers of elements: " << endl;
 
-			string upperboundsequence = searchedsequence;
-
-			if (!checkRegex(peptidetype, upperboundsequence, errormessage)) {
-				return -1;
+			string formulastr;
+			if (peptidetype == other) {
+				formulastr = searchedsequenceformula;
 			}
+			else {
+				string upperboundsequence = searchedsequence;
 
-			if (!bricksdatabase.replaceAcronymsByIDs(upperboundsequence, errormessage)) {
-				return -1;
-			}
+				//if (!checkRegex(peptidetype, upperboundsequence, errormessage)) {
+				//	return -1;
+				//}
 
-			cSequence tmpsequence;
-			tmpsequence.setNTterminalModification(searchedsequenceNtermmodif);
-			tmpsequence.setCTterminalModification(searchedsequenceCtermmodif);
-			tmpsequence.setBranchModification(searchedsequenceTmodif);
-			tmpsequence.setPeptideType(peptidetype);
+				//if (!bricksdatabase.replaceAcronymsByIDs(upperboundsequence, errormessage)) {
+				//	return -1;
+				//}
 
-			int startmodifid, endmodifid, middlemodifid;
-			if (!checkModifications(tmpsequence, startmodifid, endmodifid, middlemodifid, errormessage)) {
-				return -1;
-			}
+				cSequence tmpsequence;
+				tmpsequence.setNTterminalModification(searchedsequenceNtermmodif);
+				tmpsequence.setCTterminalModification(searchedsequenceCtermmodif);
+				tmpsequence.setBranchModification(searchedsequenceTmodif);
+				tmpsequence.setPeptideType(peptidetype);
 
-			int branchstart, branchend;
-			vector<string> v;
-			cCandidate c;
-			vector<nodeEdge> netmp;
+				int startmodifid, endmodifid, middlemodifid;
+				if (!checkModifications(tmpsequence, startmodifid, endmodifid, middlemodifid, errormessage)) {
+					return -1;
+				}
+
+				int branchstart, branchend;
+				vector<string> v;
+				cCandidate c;
+				vector<nodeEdge> netmp;
 
-			parseBranch(peptidetype, upperboundsequence, v, branchstart, branchend);
-			// startmodifid, endmodifid and middlemodifid were filled up by checkModifications
-			c.setCandidate(v, netmp, fragmentIonTypeEnd, startmodifid, endmodifid, middlemodifid, branchstart, branchend);
-			cSummaryFormula formula = c.calculateSummaryFormula(*this, peptidetype, precursormass);
+				parseBranch(peptidetype, upperboundsequence, v, branchstart, branchend);
+				// startmodifid, endmodifid and middlemodifid were filled up by checkModifications
+				c.setCandidate(v, netmp, fragmentIonTypeEnd, startmodifid, endmodifid, middlemodifid, branchstart, branchend);
+				cSummaryFormula formula = c.calculateSummaryFormulaFromBricks(*this, peptidetype, precursormass);
+
+				formulastr = formula.getSummary();
+			}
 
-			string formulastr = formula.getSummary();
 			addStringFormulaToMap(formulastr, atoms);
 
-			string tmpstr;
-			for (i = 0; i < neutrallossesbrickdatabase.size(); i++) {
+			for (int i = 0; i < neutrallossesbrickdatabase.size(); i++) {
 				tmpstr = neutrallossesbrickdatabase[i].getSummary();
 				if (atoms.count(tmpstr) == 1) {
 					max_counts.push_back(atoms[tmpstr]);
@@ -1174,9 +1563,73 @@ int cParameters::calculateNeutralLosses(bool& terminatecomputation, string& erro
 
 	}
 
-	i = 0;
+	if ((mode == databasesearch) && (peptidetype == other)) {
+
+		if (bruteforce) {
+
+			*os << "Brute force fragmentation enabled. Maximum numbers of elements: " << endl;
+
+			for (int j = 0; j < neutrallossesbrickdatabase.size(); j++) {
+				max_counts.push_back(0);
+			}
+		
+			int i = 0;
+			while (i < sequencedatabase.size()) {
+				tmpformula.setFormula(sequencedatabase[i].getSummaryFormula());
+				tmpstr = "H+";
+				tmpformula.addFormula(tmpstr);
+				tmpstr = (precursorcharge > 0) ? "" : "H-2+-2";
+				tmpformula.addFormula(tmpstr);
+				tmpstr = precursoradduct.empty() ? "" : "H-1";
+				tmpformula.addFormula(tmpstr);
+				tmpstr = precursoradduct;
+				tmpformula.addFormula(tmpstr);
+
+				if (similaritysearch || isInPpmMassErrorTolerance(charge(uncharge(precursormass, precursorcharge), (precursorcharge > 0) ? 1 : -1), tmpformula.getMass(), precursormasserrortolerance)) {
+					atoms.clear();
+					tmpstr = tmpformula.getSummary();
+					tmpstr += (precursorcharge > 0) ? "H-1+-1" : "H+";
+					addStringFormulaToMap(tmpstr, atoms);
+
+					for (int j = 0; j < neutrallossesbrickdatabase.size(); j++) {
+						tmpstr = neutrallossesbrickdatabase[j].getSummary();
+						if ((atoms.count(tmpstr) == 1) && (atoms[tmpstr] > max_counts[j])) {
+							max_counts[j] = atoms[tmpstr];
+						}
+					}
+
+					i++;
+				}
+				else {
+					sequencedatabase.erase(i);
+				}
+			}
+
+			for (int j = 0; j < neutrallossesbrickdatabase.size(); j++) {
+				tmpstr = neutrallossesbrickdatabase[j].getSummary();
+				*os << tmpstr << ": " << max_counts[j] << endl;
+			}
+	
+		}
+	
+	}
+
+	// to do - change to unsigned long long
+	int ii = 0;
 	compressformulas = false;
-	while (neutrallossesbrickdatabase.nextCombination(combarray, numberofbasicbricks, maximumcombinedlosses, 0, uncharge(precursormass, precursorcharge) - minimummz)) {
+
+	if (bruteforce && (peptidetype == other) && ((mode == databasesearch) || (mode == singlecomparison))) {
+		compressionlimit = 0;
+		compressformulas = true;
+	}
+
+	double crop = uncharge(precursormass, precursorcharge) - minimummz;
+	if (mode == dereplication) {
+		crop = 0;
+	}
+
+	//while (neutrallossesbrickdatabase.nextCombination(combarray, numberofbasicbricks, maximumcombinedlosses, 0, uncharge(precursormass, precursorcharge) - minimummz)) {
+	while (neutrallossesbrickdatabase.nextCombinationFastLimited(combarray, countsofelements, limitsofelements, massesofelements, sumofmasses, numberofbasicbricks, maximumcombinedlosses, 0, crop)) {
 		if (terminatecomputation) {
 			neutrallossesdefinitions.clear();
 			neutrallossesfortheoreticalspectra.clear();
@@ -1186,23 +1639,9 @@ int cParameters::calculateNeutralLosses(bool& terminatecomputation, string& erro
 		}
 
 		if (bruteforce) {
-			counts.clear();
-			int cnt = 0;
-			for (int j = 0; j < maximumcombinedlosses; j++) {
-				if (combarray[j] == 0) {
-					break;
-				}
-				if (counts.count(combarray[j]) > 0) {
-					counts[combarray[j]]++;
-				}
-				else {
-					counts[combarray[j]] = 1;
-				}
-			}
-
 			skipcombination = false;
-			for (auto& it : counts) {
-				if (it.second > max_counts[it.first - 1]) {
+			for (int j = 0; j < numberofbasicbricks; j++) {
+				if (countsofelements[j] > max_counts[j]) {
 					skipcombination = true;
 					break;
 				}
@@ -1213,92 +1652,57 @@ int cParameters::calculateNeutralLosses(bool& terminatecomputation, string& erro
 			}
 		}
 
-		getNameOfCompositionFromIntVector(compositionname, combarray);
-
-		tmpbrick.clear();
-		tmpbrick.setComposition(compositionname, true);
-		tmpbrick.setMass(neutrallossesbrickdatabase.getMassOfComposition(combarray, numberofbasicbricks));
-
-		loss.clear();
-		loss.massdifference = -tmpbrick.getMass();
-
-		intcomposition.clear();
-		tmpbrick.explodeToIntComposition(intcomposition);
-		for (int j = 0; j < (int)intcomposition.size(); j++) {
-			loss.summary += neutrallossesbrickdatabase[intcomposition[j] - 1].getSummary();
+		if (validvalences) {
+			if (!checkSeniorRules(combarray, valences, 10)) {
+				continue;
+			}
 		}
 
-		tmpformula.clear();
-		tmpformula.addFormula(loss.summary, true);
-		tmpstring = tmpformula.getSummary();
-		addStringFormulaToMap(tmpstring, loss.summarymap);
+		loss.clear();
+		loss.massdifference = -sumofmasses;
 
-		undefinedelement = false;
-		for (auto it = loss.summarymap.begin(); it != loss.summarymap.end(); ++it) {
-			if ((it->first.compare("H") != 0) && (it->first.compare("C") != 0) && (it->first.compare("O") != 0) && (it->first.compare("N") != 0) && (it->first.compare("S") != 0)) {
-				undefinedelement = true;
+		for (int j = 0; j < (int)combarray.size(); j++) {
+			if ((combarray[j] > 0) && (combarray[j] <= numberofbasicbricks)) {
+				loss.summary += neutrallossesbrickdatabase[combarray[j] - 1].getSummary();
+			}
+			else {
 				break;
 			}
 		}
 
-		valence = 0;
-		atomscount = 0;
-		if (loss.summarymap.count("H") > 0) {
-			valence += -loss.summarymap["H"];
-			atomscount += -loss.summarymap["H"];
-		}
-		if (loss.summarymap.count("C") > 0) {
-			valence += -loss.summarymap["C"] * 4;
-			atomscount += -loss.summarymap["C"];
-		}
-		if (loss.summarymap.count("O") > 0) {
-			valence += -loss.summarymap["O"] * 2;
-			atomscount += -loss.summarymap["O"];
-		}
-		if (loss.summarymap.count("N") > 0) {
-			valence += -loss.summarymap["N"] * 3;
-			atomscount += -loss.summarymap["N"];
-		}
-		if (loss.summarymap.count("S") > 0) {
-			valence += -loss.summarymap["S"] * 6; /* the maximum valence state is used */
-			atomscount += -loss.summarymap["S"];
-		}
-
-		// SENIOR rule 1 - the sum of valences must be even
-		// SENIOR rule 3 - the sum of valences >= 2 * (atomscount - maximum number of allowed components in the graph); edges - nodes + components >= 0
-		if (!undefinedelement && ((valence % 2 == 1) || (valence < 2 * (atomscount - 10)))) {
-			//pruned++;
-			continue;
-		}
-
 		if (compressformulas) {
 			tmpformula.clear();
 			tmpformula.addFormula(loss.summary);
 			loss.summary = tmpformula.getSummary();
 		}
 
+		tmpformula.clear();
+		tmpformula.addFormula(loss.summary, true);
+		tmpstring = tmpformula.getSummary();
+		addStringFormulaToMap(tmpstring, loss.summarymap);
+
 		//stringsizeest += sizeof(string) + loss.summary.size();
 		//mapsizeest += sizeof(loss.summarymap) + loss.summarymap.size() * (sizeof(string) /* the length of string is 1 for HCONS */ + sizeof(int));
 		//doublesizeest += sizeof(double);
 
 		neutrallossesdefinitions.push_back(loss);
-		neutrallossesfortheoreticalspectra.push_back(i);
+		neutrallossesfortheoreticalspectra.push_back(ii);
 
-		i++;
+		ii++;
 
-		if (i == compressionlimit) {
+		if (ii == compressionlimit) {
 			compressformulas = true;
 		}
 
-		if (i % 100000 == 0) {
+		if (ii % 100000 == 0) {
 			if (os) {
-				*os << i << " ";
+				*os << ii << " ";
 			}
 
-			//cout << i << " " << pruned << " - " << stringsizeest << " " << mapsizeest << " " << doublesizeest << " " << stringsizeest + mapsizeest + doublesizeest << endl;
+			//cout << ii << " " << pruned << " - " << stringsizeest << " " << mapsizeest << " " << doublesizeest << " " << stringsizeest + mapsizeest + doublesizeest << endl;
 		}
 
-		if (i % 1000000 == 0) {
+		if (ii % 1000000 == 0) {
 			if (os) {
 				*os << endl;
 			}
@@ -1332,6 +1736,701 @@ int cParameters::calculateNeutralLosses(bool& terminatecomputation, string& erro
 }
 
 
+int cParameters::generateCompounds(bool& terminatecomputation, string& errormessage) {
+	sequencedatabase.clear();
+	unsigned long long compoundsgenerated = 0;
+	unsigned long long compoundsused = 0;
+	unsigned long long compoundslimit = 5000000;
+
+	errormessage = "";
+
+	if (maximumcombinedlosses == 0) {
+		return 0;
+	}
+
+	cSequence seq;
+	cSummaryFormula tmpformula;
+	int size;
+
+	cBricksDatabase elementsbrickdatabase;
+	cBrick tmpbrick;
+	string tmpstr, tmpstr2;
+	vector<int> valences;
+	bool validvalences = false;
+
+	vector<int> limitsofelements;
+	vector<int> countsofelements;
+	vector<double> massesofelements;
+	vector<string> namesofelements;
+	double elementsratio;
+
+	int numberofbasicbricks = 0;
+
+	double sumofmasses;
+	double tmpmzdifference;
+	bool alloutofmz;
+	int featureshint;
+	int compoundshint;
+	bool hintend;
+
+	double minadd = 0;
+	//double maxadd = 0;
+
+	int countH;
+	int countC;
+	int countO;
+	int countN;
+	int countS;
+	int countP;
+	int countF;
+	int countCl;
+	int countBr;
+	int countSi;
+
+	bool lcms = (peaklistseries.size() > 1) && !((peaklistfileformat == mis) || (peaklistfileformat == imzML));
+
+	if (os) {
+		*os << "Generating compounds... " << endl;
+	}
+
+	for (int i = 0; i < (int)originalneutrallossesfortheoreticalspectra.size(); i++) {
+		tmpstr = originalneutrallossesdefinitions[originalneutrallossesfortheoreticalspectra[i]].summary;
+
+		if (tmpstr.rfind(':') != string::npos) {
+			tmpstr = tmpstr.substr(0, tmpstr.rfind(':'));
+		}
+
+		tmpformula.setFormula(tmpstr, false);
+
+		tmpbrick.clear();
+		tmpbrick.setName(originalneutrallossesdefinitions[originalneutrallossesfortheoreticalspectra[i]].summary);
+		tmpbrick.setComposition(to_string(numberofbasicbricks + 1), false);
+		tmpbrick.setMass(tmpformula.getMass());
+		tmpbrick.setSummary(tmpstr);
+		tmpbrick.createSummaryMap();
+
+		if ((tmpbrick.getSummaryMap().size() != 1)) {
+			errormessage = "Bad input element: " + tmpstr + ". Only single elements can be used in this mode e.g. H, C, O, N, P, S.";
+			return -1;
+		}
+		else {
+			auto it = tmpbrick.getSummaryMap().begin();
+			if (it->second != 1) {
+				errormessage = "Bad input element: " + tmpstr + ". Only single elements can be used in this mode e.g. H, C, O, N, P, S.";
+				return -1;
+			}
+		}
+
+		elementsbrickdatabase.push_back(tmpbrick);
+
+		numberofbasicbricks++;
+	}
+
+	elementsbrickdatabase.sortbyMass();
+
+	int carbonpos = -1;
+	//bool enablelimitfilter = false;
+	for (int i = 0; i < elementsbrickdatabase.size(); i++) {
+		countsofelements.push_back(0);
+		massesofelements.push_back(elementsbrickdatabase[i].getMass());
+
+		tmpstr = elementsbrickdatabase[i].getName();
+		if (tmpstr.rfind(':') != string::npos) {
+			tmpstr = tmpstr.substr(tmpstr.rfind(':') + 1);
+			limitsofelements.push_back(QVariant(tmpstr.c_str()).toInt());
+			//enablelimitfilter = true;
+		}
+		else {
+			limitsofelements.push_back(0);
+		}
+
+		tmpstr = elementsbrickdatabase[i].getSummary();
+		namesofelements.push_back(tmpstr);
+
+		if (tmpstr.compare("C") == 0) {
+			carbonpos = i;
+		}
+
+		if (tmpstr.compare("H") == 0) {
+			valences.push_back(1);
+		}
+
+		if (tmpstr.compare("C") == 0) {
+			valences.push_back(4);
+		}
+
+		if (tmpstr.compare("O") == 0) {
+			valences.push_back(2);
+		}
+
+		if (tmpstr.compare("N") == 0) {
+			valences.push_back(3);
+		}
+
+		if (tmpstr.compare("S") == 0) {
+			valences.push_back(6);
+		}
+
+		if (tmpstr.compare("P") == 0) {
+			valences.push_back(5);
+		}
+
+		if (tmpstr.compare("Li") == 0) {
+			valences.push_back(1);
+		}
+
+		if (tmpstr.compare("Na") == 0) {
+			valences.push_back(1);
+		}
+
+		if (tmpstr.compare("K") == 0) {
+			valences.push_back(1);
+		}
+
+		if (tmpstr.compare("F") == 0) {
+			valences.push_back(1);
+		}
+
+		if (tmpstr.compare("Cl") == 0) {
+			valences.push_back(1);
+		}
+
+		if (tmpstr.compare("Br") == 0) {
+			valences.push_back(1);
+		}
+
+		if (tmpstr.compare("I") == 0) {
+			valences.push_back(1);
+		}
+
+		if (tmpstr.compare("Si") == 0) {
+			valences.push_back(4);
+		}
+	}
+
+	if (basicformulacheck && (elementsbrickdatabase.size() > 0) && (elementsbrickdatabase.size() == valences.size())) {
+		validvalences = true;
+	}
+
+	vector<int> combarray;
+	for (int i = 0; i < maximumcombinedlosses; i++) {
+		combarray.push_back(0);
+	}
+
+	if (ionsfortheoreticalspectra.size() > 0) {
+		minadd = iondefinitions[ionsfortheoreticalspectra[0]].massdifference;
+		//maxadd = iondefinitions[ionsfortheoreticalspectra[0]].massdifference;
+		for (int i = 1; i < (int)ionsfortheoreticalspectra.size(); i++) {
+			if (iondefinitions[ionsfortheoreticalspectra[i]].massdifference < minadd) {
+				minadd = iondefinitions[ionsfortheoreticalspectra[i]].massdifference;
+			}
+			//if (iondefinitions[ionsfortheoreticalspectra[i]].massdifference > maxadd) {
+			//	maxadd = iondefinitions[ionsfortheoreticalspectra[i]].massdifference;
+			//}
+		}
+	}
+
+	//bool skipcombination;
+	//while (elementsbrickdatabase.nextCombinationFast(combarray, countsofelements, massesofelements, sumofmasses, numberofbasicbricks, maximumcombinedlosses, 0, maximummz)) {
+	while (elementsbrickdatabase.nextCombinationFastLimited(combarray, countsofelements, limitsofelements, massesofelements, sumofmasses, numberofbasicbricks, maximumcombinedlosses, 0, maximummz - minadd)) {
+		if (terminatecomputation) {
+			sequencedatabase.clear();
+			errormessage = "Aborted by user.";
+			return -1;
+		}
+
+		/*if (enablelimitfilter) {
+			skipcombination = false;
+			size = (int)countsofelements.size();
+			for (int j = 0; j < size; j++) {
+				if ((limitsofelements[j] > 0) && (countsofelements[j] > limitsofelements[j])) {
+					skipcombination = true;
+					break;
+				}
+			}
+
+			if (skipcombination) {
+				continue;
+			}
+		}*/
+
+		if (validvalences) {
+			if (!checkSeniorRules(combarray, valences, 1)) {
+				continue;
+			}
+		}
+
+		//sumofmasses = getMassAndCounts(combarray, countsofelements, massesofelements);
+
+		alloutofmz = true;
+		for (auto& it : ionsfortheoreticalspectra) {
+			for (int j = 0; j < abs(precursorcharge); j++) {
+				tmpmzdifference = sumofmasses + iondefinitions[it].massdifference;
+				if (precursorcharge > 0) {
+					tmpmzdifference += j * (H - e);
+				}
+				else {
+					tmpmzdifference -= j * (H - e);
+				}
+				if (j > 0) {
+					tmpmzdifference /= (double)(j + 1);
+				}
+				if ((tmpmzdifference >= minimummz) && (tmpmzdifference <= maximummz)) {
+					alloutofmz = false;
+				}
+			}
+		}
+
+		if (alloutofmz) {
+			continue;
+		}
+
+		if (advancedformulacheck) {
+
+			countH = 0;
+			countC = 0;
+			countO = 0;
+			countN = 0;
+			countS = 0;
+			countP = 0;
+			countF = 0;
+			countCl = 0;
+			countBr = 0;
+			countSi = 0;
+
+			size = (int)countsofelements.size();
+			for (int j = 0; j < size; j++) {
+				if (countsofelements[j] > 0) {
+					if (namesofelements[j].compare("H") == 0) {
+						countH = countsofelements[j];
+						continue;
+					}
+					if (namesofelements[j].compare("C") == 0) {
+						countC = countsofelements[j];
+						continue;
+					}
+					if (namesofelements[j].compare("O") == 0) {
+						countO = countsofelements[j];
+						continue;
+					}
+					if (namesofelements[j].compare("N") == 0) {
+						countN = countsofelements[j];
+						continue;
+					}
+					if (namesofelements[j].compare("S") == 0) {
+						countS = countsofelements[j];
+						continue;
+					}
+					if (namesofelements[j].compare("P") == 0) {
+						countP = countsofelements[j];
+						continue;
+					}
+					if (namesofelements[j].compare("F") == 0) {
+						countF = countsofelements[j];
+						continue;
+					}
+					if (namesofelements[j].compare("Cl") == 0) {
+						countCl = countsofelements[j];
+						continue;
+					}
+					if (namesofelements[j].compare("Br") == 0) {
+						countBr = countsofelements[j];
+						continue;
+					}
+					if (namesofelements[j].compare("Si") == 0) {
+						countSi = countsofelements[j];
+						continue;
+					}
+				}
+			}
+
+			if ((countH == 0) || (countC == 0)) {
+				continue;
+			}
+
+			if (noratiocheck) {
+				if (countN > countO) {
+					continue;
+				}
+			}
+
+			if (sumofmasses < 500.0) {
+
+				if (countC > 39) {
+					continue;
+				}
+				if (countH > 72) {
+					continue;
+				}
+				if (countN > 20) {
+					continue;
+				}
+				if (countO > 20) {
+					continue;
+				}
+				if (countP > 9) {
+					continue;
+				}
+				if (countS > 10) {
+					continue;
+				}
+				if (countF > 16) {
+					continue;
+				}
+				if (countCl > 10) {
+					continue;
+				}
+				if (countBr > 5) {
+					continue;
+				}
+				if (countSi > 8) {
+					continue;
+				}
+
+			}
+			else if (sumofmasses < 1000.0) {
+
+				if (countC > 78) {
+					continue;
+				}
+				if (countH > 126) {
+					continue;
+				}
+				if (countN > 25) {
+					continue;
+				}
+				if (countO > 27) {
+					continue;
+				}
+				if (countP > 9) {
+					continue;
+				}
+				if (countS > 14) {
+					continue;
+				}
+				if (countF > 34) {
+					continue;
+				}
+				if (countCl > 12) {
+					continue;
+				}
+				if (countBr > 8) {
+					continue;
+				}
+				if (countSi > 14) {
+					continue;
+				}
+
+			}
+			else if (sumofmasses < 2000.0) {
+
+				if (countC > 156) {
+					continue;
+				}
+				if (countH > 236) {
+					continue;
+				}
+				if (countN > 32) {
+					continue;
+				}
+				if (countO > 63) {
+					continue;
+				}
+				if (countP > 9) {
+					continue;
+				}
+				if (countS > 14) {
+					continue;
+				}
+				if (countF > 48) {
+					continue;
+				}
+				if (countCl > 12) {
+					continue;
+				}
+				if (countBr > 10) {
+					continue;
+				}
+				if (countSi > 15) {
+					continue;
+				}
+
+			}
+			else if (sumofmasses < 3000.0) {
+
+				if (countC > 162) {
+					continue;
+				}
+				if (countH > 208) {
+					continue;
+				}
+				if (countN > 48) {
+					continue;
+				}
+				if (countO > 78) {
+					continue;
+				}
+				if (countP > 9) {
+					continue;
+				}
+				if (countS > 14) {
+					continue;
+				}
+				if (countF > 48) {
+					continue;
+				}
+				if (countCl > 12) {
+					continue;
+				}
+				if (countBr > 10) {
+					continue;
+				}
+				if (countSi > 15) {
+					continue;
+				}
+
+			}
+
+			if ((countH > 0) && (countC >= 0)) {
+				if (countC == 0) {
+					continue;
+				}
+				elementsratio = ((double)(countH)) / ((double)(countC));
+				if ((elementsratio < 0.2) || (elementsratio > 3.1)) {
+					continue;
+				}
+			}
+
+			if ((countN > 0) && (countC >= 0)) {
+				if (countC == 0) {
+					continue;
+				}
+				elementsratio = ((double)(countN)) / ((double)(countC));
+				if (elementsratio > 1.3) {
+					continue;
+				}
+			}
+
+			if ((countO > 0) && (countC >= 0)) {
+				if (countC == 0) {
+					continue;
+				}
+				elementsratio = ((double)(countO)) / ((double)(countC));
+				if (elementsratio > 1.2) {
+					continue;
+				}
+			}
+
+			if ((countP > 0) && (countC >= 0)) {
+				if (countC == 0) {
+					continue;
+				}
+				elementsratio = ((double)(countP)) / ((double)(countC));
+				if (elementsratio > 0.3) {
+					continue;
+				}
+			}
+
+			if ((countS > 0) && (countC >= 0)) {
+				if (countC == 0) {
+					continue;
+				}
+				elementsratio = ((double)(countS)) / ((double)(countC));
+				if (elementsratio > 0.8) {
+					continue;
+				}
+			}
+
+			if ((countF > 0) && (countC >= 0)) {
+				if (countC == 0) {
+					continue;
+				}
+				elementsratio = ((double)(countF)) / ((double)(countC));
+				if (elementsratio > 1.5) {
+					continue;
+				}
+			}
+
+			if ((countCl > 0) && (countC >= 0)) {
+				if (countC == 0) {
+					continue;
+				}
+				elementsratio = ((double)(countCl)) / ((double)(countC));
+				if (elementsratio > 0.8) {
+					continue;
+				}
+			}
+
+			if ((countBr > 0) && (countC >= 0)) {
+				if (countC == 0) {
+					continue;
+				}
+				elementsratio = ((double)(countBr)) / ((double)(countC));
+				if (elementsratio > 0.8) {
+					continue;
+				}
+			}
+
+			if ((countSi > 0) && (countC >= 0)) {
+				if (countC == 0) {
+					continue;
+				}
+				elementsratio = ((double)(countSi)) / ((double)(countC));
+				if (elementsratio > 0.5) {
+					continue;
+				}
+			}
+
+			if ((countN > 1) && (countO > 1) && (countP > 1) && (countS > 1)) {
+				if ((countN >= 10) || (countO >= 20) || (countP >= 4) || (countS >= 3)) {
+					continue;
+				}
+			}
+
+			if ((countN > 3) && (countO > 3) && (countP > 3)) {
+				if ((countN >= 11) || (countO >= 22) || (countP >= 6)) {
+					continue;
+				}
+			}
+
+			if ((countO > 1) && (countP > 1) && (countS > 1)) {
+				if ((countO >= 14) || (countP >= 3) || (countS >= 3)) {
+					continue;
+				}
+			}
+
+			if ((countP > 1) && (countS > 1) && (countN > 1)) {
+				if ((countP >= 3) || (countS >= 3) || (countN >= 4)) {
+					continue;
+				}
+			}
+
+			if ((countN > 6) && (countO > 6) && (countS > 6)) {
+				if ((countN >= 19) || (countO >= 14) || (countS >= 8)) {
+					continue;
+				}
+			}
+
+		}
+
+		compoundsgenerated++;
+
+		if (!reportunmatchedtheoreticalpeaks) {
+
+			compoundshint = 0;
+
+			for (auto& it : ionsfortheoreticalspectra) {
+
+				for (int j = 0; j < abs(precursorcharge); j++) {
+
+					tmpmzdifference = sumofmasses + iondefinitions[it].massdifference;
+					if (precursorcharge > 0) {
+						tmpmzdifference += j * (H - e);
+					}
+					else {
+						tmpmzdifference -= j * (H - e);
+					}
+					if (j > 0) {
+						tmpmzdifference /= (double)(j + 1);
+					}
+
+					featureshint = 0;
+
+					size = peaklistseries.size();
+					for (int k = 0; k < size; k++) {
+
+						if (searchHint(tmpmzdifference, peaklistseries[k], fragmentmasserrortolerance)) {
+							featureshint++;
+						}
+						else {
+							if (lcms) {
+								featureshint = 0;
+							}
+						}
+
+						hintend = false;
+						if (lcms || (peaklistfileformat == imzML) || (peaklistfileformat == mis)) {
+							if (featureshint >= minimumfeaturesize) {
+								compoundshint++;
+								hintend = true;
+							}
+						}
+						else {
+							if (featureshint > 0) {
+								compoundshint++;
+								hintend = true;
+							}
+						}
+
+						if (hintend) {
+							break;
+						}
+
+					}
+
+					if (compoundshint >= minimumiontypes) {
+						break;
+					}
+
+				}
+
+				if (compoundshint >= minimumiontypes) {
+					break;
+				}
+
+			}
+
+			if (compoundshint < minimumiontypes) {
+				continue;
+			}
+
+		}
+
+		tmpstr.clear();
+		tmpstr2.clear();
+		size = (int)countsofelements.size();
+		for (int j = 0; j < size; j++) {
+			if (countsofelements[j] > 0) {
+				if (j == carbonpos) {
+					tmpstr2 = namesofelements[j] + to_string(countsofelements[j]);
+				}
+				else {
+					tmpstr += namesofelements[j] + to_string(countsofelements[j]);
+				}
+			}
+		}
+		tmpstr = tmpstr2 + tmpstr;
+
+		seq.setName(tmpstr);
+		seq.setSummaryFormula(tmpstr);
+		if (compoundsused <= compoundslimit) {
+			sequencedatabase.push_back(seq);
+		}
+		compoundsused++;
+
+		if (compoundsused % 100000 == 0) {
+			if (os) {
+				*os << compoundsused << " ";
+			}
+		}
+
+		if (compoundsused % 1000000 == 0) {
+			if (os) {
+				*os << endl;
+			}
+		}
+	}
+
+	if (os) {
+		*os << "ok" << endl;
+		*os << "Number of generated compounds: " << compoundsgenerated << endl;
+		*os << "Number of used compounds: " << compoundsused << endl << endl;
+	}
+
+	return 0;
+}
+
+
 void cParameters::store(ofstream& os) {
 	int size;
 	string s;
@@ -1361,6 +2460,7 @@ void cParameters::store(ofstream& os) {
 	os.write((char *)&minimumrelativeintensitythreshold, sizeof(double));
 	os.write((char *)&minimumabsoluteintensitythreshold, sizeof(unsigned));
 	os.write((char *)&minimummz, sizeof(double));
+	os.write((char *)&maximummz, sizeof(double));
 	os.write((char *)&fwhm, sizeof(double));
 
 	storeString(bricksdatabasefilename, os);
@@ -1388,7 +2488,12 @@ void cParameters::store(ofstream& os) {
 	os.write((char *)&generateisotopepattern, sizeof(bool));
 	os.write((char *)&minimumpatternsize, sizeof(int));
 	os.write((char *)&minimumfeaturesize, sizeof(int));
-	os.write((char *)&allionsmustbepresent, sizeof(bool));
+	os.write((char *)&minimumiontypes, sizeof(int));
+	os.write((char *)&basicformulacheck, sizeof(bool));
+	os.write((char *)&advancedformulacheck, sizeof(bool));
+	os.write((char *)&noratiocheck, sizeof(bool));
+	os.write((char *)&mzdifftolerance, sizeof(double));
+	os.write((char *)&intensitytolerance, sizeof(double));
 	os.write((char *)&cyclicnterminus, sizeof(bool));
 	os.write((char *)&cycliccterminus, sizeof(bool));
 	os.write((char *)&internalfragments, sizeof(bool));
@@ -1404,6 +2509,7 @@ void cParameters::store(ofstream& os) {
 	storeString(searchedsequenceNtermmodif, os);
 	storeString(searchedsequenceCtermmodif, os);
 	storeString(searchedsequenceTmodif, os);
+	storeString(searchedsequenceformula, os);
 
 	os.write((char *)&maximumnumberofcandidates, sizeof(int));
 	os.write((char *)&blindedges, sizeof(int));
@@ -1491,6 +2597,7 @@ void cParameters::load(ifstream& is) {
 	is.read((char *)&minimumrelativeintensitythreshold, sizeof(double));
 	is.read((char *)&minimumabsoluteintensitythreshold, sizeof(unsigned));
 	is.read((char *)&minimummz, sizeof(double));
+	is.read((char *)&maximummz, sizeof(double));
 	is.read((char *)&fwhm, sizeof(double));
 
 	loadString(bricksdatabasefilename, is);
@@ -1518,7 +2625,12 @@ void cParameters::load(ifstream& is) {
 	is.read((char *)&generateisotopepattern, sizeof(bool));
 	is.read((char *)&minimumpatternsize, sizeof(int));
 	is.read((char *)&minimumfeaturesize, sizeof(int));
-	is.read((char *)&allionsmustbepresent, sizeof(bool));
+	is.read((char *)&minimumiontypes, sizeof(int));
+	is.read((char *)&basicformulacheck, sizeof(bool));
+	is.read((char *)&advancedformulacheck, sizeof(bool));
+	is.read((char *)&noratiocheck, sizeof(bool));
+	is.read((char *)&mzdifftolerance, sizeof(double));
+	is.read((char *)&intensitytolerance, sizeof(double));
 	is.read((char *)&cyclicnterminus, sizeof(bool));
 	is.read((char *)&cycliccterminus, sizeof(bool));
 	is.read((char *)&internalfragments, sizeof(bool));
@@ -1534,6 +2646,7 @@ void cParameters::load(ifstream& is) {
 	loadString(searchedsequenceNtermmodif, is);
 	loadString(searchedsequenceCtermmodif, is);
 	loadString(searchedsequenceTmodif, is);
+	loadString(searchedsequenceformula, is);
 
 	is.read((char *)&maximumnumberofcandidates, sizeof(int));
 	is.read((char *)&blindedges, sizeof(int));
diff --git a/CycloBranch/core/cParameters.h b/CycloBranch/core/cParameters.h
index e1c9606..30f6811 100644
--- a/CycloBranch/core/cParameters.h
+++ b/CycloBranch/core/cParameters.h
@@ -58,6 +58,13 @@ class cParameters {
 
 	cMainThread* os;
 
+	void fixIntensities(cPeaksList& centroidspectrum, cPeaksList& profilespectrum);
+
+	bool checkSeniorRules(vector<int>& combarray, vector<int>& valences, int maxcomponents);
+
+	//double getMassAndCounts(vector<int>& combarray, vector<int>& countsofelements, vector<double>& massesofelements);
+
+
 public:
 
 
@@ -164,11 +171,17 @@ class cParameters {
 
 
 	/**
-		\brief Minimum mz.
+		\brief Minimum m/z ratio.
     */
     double minimummz;
 
 
+	/**
+		\brief Maximum m/z ratio.
+	*/
+	double maximummz;
+
+
 	/**
 		\brief FWHM.
     */
@@ -278,9 +291,39 @@ class cParameters {
 
 
 	/**
-		\brief If true, all ions must be annotated in a spectrum for a compound to be reported.
+		\brief The minimum number of ion types which must be matched to report a given compound.
+	*/
+	int minimumiontypes;
+
+
+	/**
+		\brief Apply Senior's filtering rules.
 	*/
-	bool allionsmustbepresent;
+	bool basicformulacheck;
+
+
+	/**
+		\brief Advanced filtering rules are aplied if compounds are generated in MS mode.
+	*/
+	bool advancedformulacheck;
+
+
+	/**
+		\brief Check N/O ratio.
+	*/
+	bool noratiocheck;
+
+
+	/**
+		\brief Maximum m/z tolerance of matched isotopes.
+	*/
+	double mzdifftolerance;
+
+
+	/**
+		\brief Maximum tolerance of intensities of matched isotopes.
+	*/
+	double intensitytolerance;
 
 
 	/**
@@ -367,6 +410,12 @@ class cParameters {
 	string searchedsequenceTmodif;
 
 
+	/**
+		\brief Formula of searched sequence.
+	*/
+	string searchedsequenceformula;
+
+
 	/**
 		\brief Maximum number of peptide sequence candidates.
     */
@@ -501,6 +550,14 @@ class cParameters {
 	int checkAndPrepare(bool& terminatecomputation);
 
 
+	/**
+		\brief Prepare neutral losses and compounds.
+		\param terminatecomputation reference to a variable determining that the computation must be stopped
+		\retval int -1 when an error occurred, 0 otherwise
+	*/
+	int prepareLossesAndCompounds(bool& terminatecomputation);
+
+
 	/**
 		\brief Check if the names of modifications used in a sequence are correct.
 		\param sequence an input sequence
@@ -542,6 +599,15 @@ class cParameters {
 	int calculateNeutralLosses(bool& terminatecomputation, string& errormessage);
 
 
+	/**
+		\brief Generate compounds.
+		\param terminatecomputation reference to a variable determining that the computation must be stopped
+		\param errormessage an error message if failed
+		\retval int -1 when an error occurred, 0 otherwise
+	*/
+	int generateCompounds(bool& terminatecomputation, string& errormessage);
+
+
 	/**
 		\brief Store the structure into an output stream.
 		\param os an output stream
diff --git a/CycloBranch/core/cPeakListSeries.cpp b/CycloBranch/core/cPeakListSeries.cpp
index a415483..5c4b937 100644
--- a/CycloBranch/core/cPeakListSeries.cpp
+++ b/CycloBranch/core/cPeakListSeries.cpp
@@ -106,7 +106,7 @@ int cPeakListSeries::loadFromProfileApexStream(string& filename, ifstream &strea
 
 			mgfofstream << "BEGIN IONS" << endl;
 			mgfofstream << "TITLE=" << title << endl;
-			mgfofstream << "SCAN=" << to_string(count + 1) << endl;
+			mgfofstream << "SCANS=" << to_string(count + 1) << endl;
 			mgfofstream << "PEPMASS=1" << endl;
 			mgfofstream << "RTINSECONDS=1" << endl;
 			mgfofstream << "CHARGE=1+" << endl << endl;
@@ -186,7 +186,7 @@ int cPeakListSeries::loadFromMZMLStream(string& mzmlfilename, ifstream &mzmlstre
 	*os << "Loading the mzML file, spectrum no. : ";
 	
 	cMzML mzml;
-	int resultcode = mzml.parse(mzmlfilename, peaklists, mode, os, terminatecomputation);
+	int resultcode = mzml.parse(mzmlfilename, peaklists, -1, mode, os, terminatecomputation);
 	if (resultcode != 0) {
 		peaklists.clear();
 		return resultcode;
@@ -199,7 +199,7 @@ int cPeakListSeries::loadFromMZMLStream(string& mzmlfilename, ifstream &mzmlstre
 		string mgfname = mzmlfilename.substr(0, (int)mzmlfilename.size() - 4);
 
 		*os << "ok" << endl;
-		if (mode == dereplication) {
+		if ((mode == dereplication) || (mode == compoundsearch)) {
 			*os << "Total number of MS spectra: ";
 		}
 		else {
@@ -253,7 +253,7 @@ int cPeakListSeries::loadFromMZMLStream(string& mzmlfilename, ifstream &mzmlstre
 	else {
 
 		*os << "ok" << endl;
-		if (mode == dereplication) {
+		if ((mode == dereplication) || (mode == compoundsearch)) {
 			*os << "Total number of MS spectra: ";
 		}
 		else {
@@ -312,7 +312,7 @@ int cPeakListSeries::loadFromIMZMLStream(string& imzmlfilename, ifstream &ibdstr
 		if (rawdata) {
 			mgfofstream << "BEGIN IONS" << endl;
 			mgfofstream << "TITLE=" << endl;
-			mgfofstream << "SCAN=" << to_string(i + 1) << endl;
+			mgfofstream << "SCANS=" << to_string(i + 1) << endl;
 			mgfofstream << "PEPMASS=1" << endl;
 			mgfofstream << "RTINSECONDS=1" << endl;
 			mgfofstream << "CHARGE=1+" << endl << endl;
diff --git a/CycloBranch/core/cPeaksList.cpp b/CycloBranch/core/cPeaksList.cpp
index 22af4e8..548d059 100644
--- a/CycloBranch/core/cPeaksList.cpp
+++ b/CycloBranch/core/cPeaksList.cpp
@@ -18,6 +18,28 @@ double ppmError(double experimentalmass, double theoreticalmass) {
 }
 
 
+bool searchHint(double mzratio, cPeaksList& experimentalpeaks, double fragmentmasserrortolerance) {
+	int left, right, middle;
+	int experimentalpeakssize = experimentalpeaks.size();
+
+	left = 0;
+	right = experimentalpeakssize - 1;
+	while (left <= right) {
+		middle = (left + right) / 2;
+		if (isInPpmMassErrorTolerance(experimentalpeaks[middle].mzratio, mzratio, fragmentmasserrortolerance)) {
+			return true;
+		}
+		if (mzratio < experimentalpeaks[middle].mzratio) {
+			right = middle - 1;
+		}
+		else {
+			left = middle + 1;
+		}
+	}
+	return false;
+}
+
+
 cPeaksList::cPeaksList() {
 	clear();
 }
@@ -30,6 +52,7 @@ cPeaksList::cPeaksList(const cPeaksList& peakslist) {
 
 cPeaksList& cPeaksList::operator=(const cPeaksList& peakslist) {
 	peaks = peakslist.peaks;
+	rt = peakslist.rt;
 	x = peakslist.x;
 	y = peakslist.y;
 	title = peakslist.title;
@@ -39,6 +62,7 @@ cPeaksList& cPeaksList::operator=(const cPeaksList& peakslist) {
 
 void cPeaksList::clear() {
 	peaks.clear();
+	rt = 0;
 	x = 0;
 	y = 0;
 	title = "";
@@ -203,7 +227,7 @@ void cPeaksList::storeToIBDStream(ofstream &ibdstream, bool use_64bit_float_mz_p
 
 
 void cPeaksList::loadFromMGFStream(ifstream &stream) {
-	string s;
+	string s, tmps;
 	cPeak p;
 	size_t pos;
 
@@ -222,6 +246,17 @@ void cPeaksList::loadFromMGFStream(ifstream &stream) {
 		if (s.substr(0, 6).compare("TITLE=") == 0) {
 			title = s.substr(6);
 		}
+		if (s.substr(0, 11).compare("RTINSECONDS") == 0) {
+			pos = s.find('=');
+			if (pos != string::npos) {
+				tmps = s.substr(pos + 1);
+				pos = tmps.find('-');
+				if (pos != string::npos) {
+					tmps = tmps.substr(0, pos);
+				}
+				rt = atof(tmps.c_str());
+			}
+		}
 	}
 
 	while (stream.good() && !(strstr(s.c_str(),"END IONS"))) {
@@ -729,6 +764,17 @@ double cPeaksList::getMaximumAbsoluteIntensity() {
 }
 
 
+void cPeaksList::setRetentionTime(double rt) {
+	this->rt = rt;
+}
+
+
+
+double cPeaksList::getRetentionTime() {
+	return rt;
+}
+
+
 void cPeaksList::setCoordinates(int x, int y) {
 	this->x = x;
 	this->y = y;
@@ -755,6 +801,8 @@ void cPeaksList::store(ofstream& os) {
 		peaks[i].store(os);
 	}
 
+	os.write((char *)&rt, sizeof(double));
+
 	os.write((char *)&x, sizeof(int));
 	os.write((char *)&y, sizeof(int));
 
@@ -772,6 +820,8 @@ void cPeaksList::load(ifstream& is) {
 		peaks[i].load(is);
 	}
 
+	is.read((char *)&rt, sizeof(double));
+
 	is.read((char *)&x, sizeof(int));
 	is.read((char *)&y, sizeof(int));
 
diff --git a/CycloBranch/core/cPeaksList.h b/CycloBranch/core/cPeaksList.h
index 28280d4..a8bb2c8 100644
--- a/CycloBranch/core/cPeaksList.h
+++ b/CycloBranch/core/cPeaksList.h
@@ -52,13 +52,27 @@ bool isInPpmMassErrorTolerance(double experimentalmass, double theoreticalmass,
 double ppmError(double experimentalmass, double theoreticalmass);
 
 
+/**
+	\brief Check if an m/z ratio exists in an experimental spectrum.
+	\param mzratio theoretical m/z ratio
+	\param experimentalpeaks an input experimental spectrum (sorted in ascending order)
+	\param fragmentmasserrortolerance m/z error tolerance
+	\retval true if the theoretical m/z ratio was mathed; false otherwise
+*/
+bool searchHint(double mzratio, cPeaksList& experimentalpeaks, double fragmentmasserrortolerance);
+
+
 /**
 	\brief The class representing a peak list.
 */
 class cPeaksList {
 
 	vector<cPeak> peaks;
+
+	double rt;
+
 	int x, y;
+
 	string title;
 
 public:
@@ -359,6 +373,20 @@ class cPeaksList {
 	double getMaximumAbsoluteIntensity();
 
 
+	/**
+		\brief Set the retention time.
+		\param rt retention time
+	*/
+	void setRetentionTime(double rt);
+
+
+	/**
+		\brief Get the retention time.
+		\retval double retention time
+	*/
+	double getRetentionTime();
+
+
 	/**
 		\brief Set the coordinates.
 		\param x X coordinate
diff --git a/CycloBranch/core/cSequence.cpp b/CycloBranch/core/cSequence.cpp
index 872f63c..f9a002e 100644
--- a/CycloBranch/core/cSequence.cpp
+++ b/CycloBranch/core/cSequence.cpp
@@ -117,8 +117,16 @@ string& cSequence::getBranchModification() {
 
 
 string cSequence::getNameWithReferenceAsHTMLString() {
-	regex rx;	
+	// performance improvement - quick return without regex_search
 	string s = "";
+	if (reference.empty()) {
+		s += "<a href=\"https://www.ncbi.nlm.nih.gov/pccompound?term=" + name + "\">";
+		s += name;
+		s += "</a>";
+		return s;
+	}
+
+	regex rx;	
 	bool correctreference = false;
 
 	try {
@@ -127,7 +135,7 @@ string cSequence::getNameWithReferenceAsHTMLString() {
 		if (!correctreference) {
 			rx = "^CSID: [0-9]+$";
 			if (regex_search(reference, rx)) {
-				s += "<a href=\"http://www.chemspider.com/Chemical-Structure." + reference.substr(6) + ".html\">";
+				s += "<a href=\"https://www.chemspider.com/Chemical-Structure." + reference.substr(6) + ".html\">";
 				s += name;
 				s += "</a>";
 				correctreference = true;
@@ -138,7 +146,18 @@ string cSequence::getNameWithReferenceAsHTMLString() {
 		if (!correctreference) {
 			rx = "^CID: [0-9]+$";
 			if (regex_search(reference, rx)) {
-				s += "<a href=\"http://pubchem.ncbi.nlm.nih.gov/summary/summary.cgi?cid=" + reference.substr(5) + "\">";
+				s += "<a href=\"https://pubchem.ncbi.nlm.nih.gov/summary/summary.cgi?cid=" + reference.substr(5) + "\">";
+				s += name;
+				s += "</a>";
+				correctreference = true;
+			}
+		}
+
+		// ChEBI
+		if (!correctreference) {
+			rx = "^CHEBI: [0-9]+$";
+			if (regex_search(reference, rx)) {
+				s += "<a href=\"https://www.ebi.ac.uk/chebi/searchId.do?chebiId=CHEBI:" + reference.substr(7) + "\">";
 				s += name;
 				s += "</a>";
 				correctreference = true;
@@ -149,7 +168,7 @@ string cSequence::getNameWithReferenceAsHTMLString() {
 		if (!correctreference) {
 			rx = "^NOR[0-9]+$";
 			if (regex_search(reference, rx)) {
-				s += "<a href=\"http://bioinfo.lifl.fr/norine/result.jsp?ID=" + reference + "\">";
+				s += "<a href=\"https://bioinfo.lifl.fr/norine/result.jsp?ID=" + reference + "\">";
 				s += name;
 				s += "</a>";
 				correctreference = true;
@@ -160,7 +179,7 @@ string cSequence::getNameWithReferenceAsHTMLString() {
 		if (!correctreference) {
 			rx = "^LM([A-Z]|[0-9])+$";
 			if (regex_search(reference, rx)) {
-				s += "<a href=\"http://www.lipidmaps.org/data/LMSDRecord.php?LMID=" + reference + "\">";
+				s += "<a href=\"https://www.lipidmaps.org/data/LMSDRecord.php?LMID=" + reference + "\">";
 				s += name;
 				s += "</a>";
 				correctreference = true;
@@ -171,7 +190,7 @@ string cSequence::getNameWithReferenceAsHTMLString() {
 		if (!correctreference) {
 			rx = "^C[0-9]{5}$";
 			if (regex_search(reference, rx)) {
-				s += "<a href=\"http://www.genome.jp/dbget-bin/www_bget?cpd:" + reference + "\">";
+				s += "<a href=\"https://www.genome.jp/dbget-bin/www_bget?cpd:" + reference + "\">";
 				s += name;
 				s += "</a>";
 				correctreference = true;
@@ -200,6 +219,28 @@ string cSequence::getNameWithReferenceAsHTMLString() {
 			}
 		}
 
+		// Siderophore Base (undocumented)
+		if (!correctreference) {
+			rx = "^SB: [0-9]+$";
+			if (regex_search(reference, rx)) {
+				s += "<a href=\"http://bertrandsamuel.free.fr/siderophore_base/siderophore.php?id=" + reference.substr(4) + "\">";
+				s += name;
+				s += "</a>";
+				correctreference = true;
+			}
+		}
+
+		// MIBIG (undocumented)
+		if (!correctreference) {
+			rx = "^MIBIG: BGC[0-9]+$";
+			if (regex_search(reference, rx)) {
+				s += "<a href=\"https://mibig.secondarymetabolites.org/repository/" + reference.substr(7) + "\">";
+				s += name;
+				s += "</a>";
+				correctreference = true;
+			}
+		}
+
 		// DOI
 		if (!correctreference) {
 			rx = "^DOI: ";
@@ -217,7 +258,9 @@ string cSequence::getNameWithReferenceAsHTMLString() {
 	}
 
 	if (!correctreference) {
-		s = name;
+		s += "<a href=\"https://www.ncbi.nlm.nih.gov/pccompound?term=" + name + "\">";
+		s += name;
+		s += "</a>";
 	}
 
 	return s;
diff --git a/CycloBranch/core/cSequenceDatabase.cpp b/CycloBranch/core/cSequenceDatabase.cpp
index a547ade..e0472df 100644
--- a/CycloBranch/core/cSequenceDatabase.cpp
+++ b/CycloBranch/core/cSequenceDatabase.cpp
@@ -157,6 +157,13 @@ void cSequenceDatabase::push_back(cSequence& sequence) {
 }
 
 
+void cSequenceDatabase::erase(int index) {
+	if ((index >= 0) && (index < (int)sequences.size())) {
+		sequences.erase(sequences.begin() + index);
+	}
+}
+
+
 void cSequenceDatabase::store(ofstream& os) {
 	int size;
 
diff --git a/CycloBranch/core/cSequenceDatabase.h b/CycloBranch/core/cSequenceDatabase.h
index 217f1b9..5d7e7bd 100644
--- a/CycloBranch/core/cSequenceDatabase.h
+++ b/CycloBranch/core/cSequenceDatabase.h
@@ -79,6 +79,13 @@ class cSequenceDatabase {
 	void push_back(cSequence& sequence);
 
 
+	/**
+		\brief Erase a sequence.
+		\param index index of a sequence
+	*/
+	void erase(int index);
+
+
 	/**
 		\brief Store the structure into an output stream.
 		\param os an output stream
diff --git a/CycloBranch/core/cSummaryFormula.cpp b/CycloBranch/core/cSummaryFormula.cpp
index e2cdfc5..c558dd7 100644
--- a/CycloBranch/core/cSummaryFormula.cpp
+++ b/CycloBranch/core/cSummaryFormula.cpp
@@ -139,10 +139,11 @@ void rechargeMap(int charge, map<string, int>& atoms) {
 }
 
 
-void cSummaryFormula::combineAtoms(cPeakListSeries& peaklistseries, cPeaksList& isotopeprofile, int depth, double mass, double intensity, int charge, string description, double minimumabsoluteintensity) {
-	if (depth < peaklistseries.size()) {
-		for (int i = 0; i < peaklistseries[depth].size(); i++) {
-			combineAtoms(peaklistseries, isotopeprofile, depth + 1, mass + peaklistseries[depth][i].mzratio, intensity * peaklistseries[depth][i].absoluteintensity, charge, description + peaklistseries[depth][i].description, minimumabsoluteintensity);
+void cSummaryFormula::combineAtoms(cPeakListSeries& peaklistseries, int peaklistseriessize, vector<int>& peaklistseriessizes, cPeaksList& isotopeprofile, vector<int>& depthvector, int depth, double mass, double intensity, int charge, double minimumabsoluteintensity) {
+	if (depth < peaklistseriessize) {
+		for (int i = 0; i < peaklistseriessizes[depth]; i++) {
+			depthvector[depth] = i;
+			combineAtoms(peaklistseries, peaklistseriessize, peaklistseriessizes, isotopeprofile, depthvector, depth + 1, mass + peaklistseries[depth][i].mzratio, intensity * peaklistseries[depth][i].absoluteintensity, charge, minimumabsoluteintensity);
 		}
 	}
 	else {
@@ -150,7 +151,9 @@ void cSummaryFormula::combineAtoms(cPeakListSeries& peaklistseries, cPeaksList&
 			cPeak p;
 			p.mzratio = mass/(double)charge;
 			p.absoluteintensity = intensity;
-			p.description = description;
+			for (int i = 0; i < peaklistseriessize; i++) {
+				p.description += peaklistseries[i][depthvector[i]].description;
+			}
 			isotopeprofile.add(p);
 		}
 	}
@@ -216,7 +219,9 @@ void cSummaryFormula::getIsotopeSummary(string& description, cBricksDatabase& br
 		if (isotopesummary[i] != 0) {
 			description += bricks[i].getSummary();
 			if ((isotopesummary[i] != 1)) {
-				description += "<sub>" + to_string(isotopesummary[i]) + "</sub>";
+				//description += "<sub>";
+				description += to_string(isotopesummary[i]);
+				//description += "</sub>";
 			}
 			description += " ";
 		}
@@ -579,8 +584,19 @@ cPeaksList cSummaryFormula::getIsotopePattern(double fwhm, int charge, bool posi
 		peaklistseries.addPeakList(peaklist);
 	}
 
+	int peaklistseriessize = peaklistseries.size();
+
+	vector<int> peaklistseriessizes;
+	peaklistseriessizes.resize(peaklistseriessize);
+	for (int i = 0; i < peaklistseriessize; i++) {
+		peaklistseriessizes[i] = peaklistseries[i].size();
+	}
+
+	vector<int> depthvector;
+	depthvector.resize(peaklistseriessize);
+
 	cPeaksList isotopeprofile;
-	combineAtoms(peaklistseries, isotopeprofile, 0, 0, 1, charge, "", 0.00001);
+	combineAtoms(peaklistseries, peaklistseriessize, peaklistseriessizes, isotopeprofile, depthvector, 0, 0, 1, charge, 0.00001);
 	isotopeprofile.normalizeIntenzity();
 	isotopeprofile.cropRelativeIntenzity(0.1);
 
diff --git a/CycloBranch/core/cSummaryFormula.h b/CycloBranch/core/cSummaryFormula.h
index 17676d8..420d717 100644
--- a/CycloBranch/core/cSummaryFormula.h
+++ b/CycloBranch/core/cSummaryFormula.h
@@ -62,7 +62,7 @@ class cSummaryFormula {
 
 	string formula;
 
-	void combineAtoms(cPeakListSeries& peaklistseries, cPeaksList& isotopeprofile, int depth, double mass, double intensity, int charge, string description, double minimumabsoluteintensity);
+	void combineAtoms(cPeakListSeries& peaklistseries, int peaklistseriessize, vector<int>& peaklistseriessizes, cPeaksList& isotopeprofile, vector<int>& depthvector, int depth, double mass, double intensity, int charge, double minimumabsoluteintensity);
 
 	double getIntensity(cBricksDatabase& bricksprobabilities, vector<int>& combarray, int mostintenseid, int mostintenseatomscount, int isotopecount);
 
diff --git a/CycloBranch/core/cTheoreticalSpectrum.cpp b/CycloBranch/core/cTheoreticalSpectrum.cpp
index 543dccd..d456eac 100644
--- a/CycloBranch/core/cTheoreticalSpectrum.cpp
+++ b/CycloBranch/core/cTheoreticalSpectrum.cpp
@@ -34,7 +34,7 @@ int getNumberOfScoreHits(vector<double>& scores, double value) {
 }
 
 
-void visualSeries::store(ofstream& os) {
+void matchedSeries::store(ofstream& os) {
 	int size;
 
 	size = (int)series.size();
@@ -47,7 +47,7 @@ void visualSeries::store(ofstream& os) {
 }
 
 
-void visualSeries::load(ifstream& is) {
+void matchedSeries::load(ifstream& is) {
 	int size;
 
 	is.read((char *)&size, sizeof(int));
@@ -132,28 +132,6 @@ void cTheoreticalSpectrum::searchForPeakPairs(cPeaksList& theoreticalpeaks, int
 }
 
 
-bool cTheoreticalSpectrum::searchHint(double mzratio, cPeaksList& experimentalpeaks, double fragmentmasserrortolerance) {
-	int left, right, middle;
-	int experimentalpeakssize = experimentalpeaks.size();
-
-	left = 0;
-	right = experimentalpeakssize - 1;
-	while (left <= right) {
-		middle = (left + right) / 2;
-		if (isInPpmMassErrorTolerance(experimentalpeaks[middle].mzratio, mzratio, fragmentmasserrortolerance)) {
-			return true;
-		}
-		if (mzratio < experimentalpeaks[middle].mzratio) {
-			right = middle - 1;
-		}
-		else {
-			left = middle + 1;
-		}
-	}
-	return false;
-}
-
-
 void cTheoreticalSpectrum::computeStatistics(bool writedescription) {
 	experimentalpeaksmatched = 0;
 	scrambledpeaksmatched = 0;
@@ -263,11 +241,16 @@ void cTheoreticalSpectrum::generateChargedFragments(cPeak& peak, map<string, int
 void cTheoreticalSpectrum::generatePrecursorIon(vector<int>& intcomposition, cBricksDatabase& bricksdatabasewithcombinations, int& theoreticalpeaksrealsize, bool writedescription) {
 	cPeak peak;
 	int starttype, endtype;
+
 	set<int> usedmodifications;
 	usedmodifications.insert(0);
 
 	map<string, int> atoms, tempmap;
-	atoms.clear();
+
+	vector<int> currentlosses;
+	vector<double> fragmentlossmass;
+	vector<string> fragmentlosssummary;
+	vector< map<string, int> > fragmentlossmap;
 
 	bool disablesummary = false;
 	if ((parameters->mode == denovoengine) && (parameters->blindedges == 2)) {
@@ -281,70 +264,69 @@ void cTheoreticalSpectrum::generatePrecursorIon(vector<int>& intcomposition, cBr
 
 	peak.isotope = false;
 
-	switch (parameters->peptidetype)
-	{
-	case linear:
-		peak.mzratio = parameters->searchedmodifications[candidate.getStartModifID()].massdifference + parameters->searchedmodifications[candidate.getEndModifID()].massdifference;
-		if (!disablesummary && (parameters->generateisotopepattern || writedescription)) {
-			addStringFormulaToMap(parameters->searchedmodifications[candidate.getStartModifID()].summary, atoms);
-			addStringFormulaToMap(parameters->searchedmodifications[candidate.getEndModifID()].summary, atoms);
-		}
-		peak.seriesid = 0;
-		starttype = (int)precursor_ion;
-		endtype = (int)precursor_ion;
-		usedmodifications.insert(candidate.getStartModifID());
-		usedmodifications.insert(candidate.getEndModifID());
-		break;
-	case cyclic:
-		peak.mzratio = 0;
-		peak.seriesid = (int)intcomposition.size() - 1;
-		starttype = (int)cyclic_precursor_ion;
-		endtype = (int)cyclic_precursor_ion;
-		break;
-	case branched:
-		peak.mzratio = parameters->searchedmodifications[candidate.getStartModifID()].massdifference + parameters->searchedmodifications[candidate.getEndModifID()].massdifference + parameters->searchedmodifications[candidate.getMiddleModifID()].massdifference;
-		if (!disablesummary && (parameters->generateisotopepattern || writedescription)) {
-			addStringFormulaToMap(parameters->searchedmodifications[candidate.getStartModifID()].summary, atoms);
-			addStringFormulaToMap(parameters->searchedmodifications[candidate.getEndModifID()].summary, atoms);
-			addStringFormulaToMap(parameters->searchedmodifications[candidate.getMiddleModifID()].summary, atoms);
-		}
-		peak.seriesid = 0;
-		starttype = (int)precursor_ion;
-		endtype = (int)precursor_ion;
-		usedmodifications.insert(candidate.getStartModifID());
-		usedmodifications.insert(candidate.getEndModifID());
-		usedmodifications.insert(candidate.getMiddleModifID());
-		break;
-	case branchcyclic:
-		peak.mzratio = parameters->searchedmodifications[candidate.getMiddleModifID()].massdifference;
-		if (!disablesummary && (parameters->generateisotopepattern || writedescription)) {
-			addStringFormulaToMap(parameters->searchedmodifications[candidate.getMiddleModifID()].summary, atoms);
-		}
-		peak.seriesid = 0;
-		starttype = (int)cyclic_precursor_ion;
-		endtype = (int)cyclic_precursor_ion;
-		usedmodifications.insert(candidate.getMiddleModifID());
-		break;
-	case linearpolyketide:
-		peak.mzratio = parameters->searchedmodifications[candidate.getStartModifID()].massdifference + parameters->searchedmodifications[candidate.getEndModifID()].massdifference;
-		if (!disablesummary && (parameters->generateisotopepattern || writedescription)) {
-			addStringFormulaToMap(parameters->searchedmodifications[candidate.getStartModifID()].summary, atoms);
-			addStringFormulaToMap(parameters->searchedmodifications[candidate.getEndModifID()].summary, atoms);
-		}
-		peak.seriesid = 0;
-		usedmodifications.insert(candidate.getStartModifID());
-		usedmodifications.insert(candidate.getEndModifID());
-		break;
-	case cyclicpolyketide:
-		peak.mzratio = 0;
-		peak.seriesid = (int)intcomposition.size() - 1;
-		starttype = (int)cyclic_polyketide_precursor_ion;
-		endtype = (int)cyclic_polyketide_precursor_ion;
-		break;
-	case other:
-		break;
-	default:
-		break;
+	switch (parameters->peptidetype) {
+		case linear:
+			peak.mzratio = parameters->searchedmodifications[candidate.getStartModifID()].massdifference + parameters->searchedmodifications[candidate.getEndModifID()].massdifference;
+			if (!disablesummary && (parameters->generateisotopepattern || writedescription)) {
+				addStringFormulaToMap(parameters->searchedmodifications[candidate.getStartModifID()].summary, atoms);
+				addStringFormulaToMap(parameters->searchedmodifications[candidate.getEndModifID()].summary, atoms);
+			}
+			peak.seriesid = 0;
+			starttype = (int)precursor_ion;
+			endtype = (int)precursor_ion;
+			usedmodifications.insert(candidate.getStartModifID());
+			usedmodifications.insert(candidate.getEndModifID());
+			break;
+		case cyclic:
+			peak.mzratio = 0;
+			peak.seriesid = (int)intcomposition.size() - 1;
+			starttype = (int)cyclic_precursor_ion;
+			endtype = (int)cyclic_precursor_ion;
+			break;
+		case branched:
+			peak.mzratio = parameters->searchedmodifications[candidate.getStartModifID()].massdifference + parameters->searchedmodifications[candidate.getEndModifID()].massdifference + parameters->searchedmodifications[candidate.getMiddleModifID()].massdifference;
+			if (!disablesummary && (parameters->generateisotopepattern || writedescription)) {
+				addStringFormulaToMap(parameters->searchedmodifications[candidate.getStartModifID()].summary, atoms);
+				addStringFormulaToMap(parameters->searchedmodifications[candidate.getEndModifID()].summary, atoms);
+				addStringFormulaToMap(parameters->searchedmodifications[candidate.getMiddleModifID()].summary, atoms);
+			}
+			peak.seriesid = 0;
+			starttype = (int)precursor_ion;
+			endtype = (int)precursor_ion;
+			usedmodifications.insert(candidate.getStartModifID());
+			usedmodifications.insert(candidate.getEndModifID());
+			usedmodifications.insert(candidate.getMiddleModifID());
+			break;
+		case branchcyclic:
+			peak.mzratio = parameters->searchedmodifications[candidate.getMiddleModifID()].massdifference;
+			if (!disablesummary && (parameters->generateisotopepattern || writedescription)) {
+				addStringFormulaToMap(parameters->searchedmodifications[candidate.getMiddleModifID()].summary, atoms);
+			}
+			peak.seriesid = 0;
+			starttype = (int)cyclic_precursor_ion;
+			endtype = (int)cyclic_precursor_ion;
+			usedmodifications.insert(candidate.getMiddleModifID());
+			break;
+		case linearpolyketide:
+			peak.mzratio = parameters->searchedmodifications[candidate.getStartModifID()].massdifference + parameters->searchedmodifications[candidate.getEndModifID()].massdifference;
+			if (!disablesummary && (parameters->generateisotopepattern || writedescription)) {
+				addStringFormulaToMap(parameters->searchedmodifications[candidate.getStartModifID()].summary, atoms);
+				addStringFormulaToMap(parameters->searchedmodifications[candidate.getEndModifID()].summary, atoms);
+			}
+			peak.seriesid = 0;
+			usedmodifications.insert(candidate.getStartModifID());
+			usedmodifications.insert(candidate.getEndModifID());
+			break;
+		case cyclicpolyketide:
+			peak.mzratio = 0;
+			peak.seriesid = (int)intcomposition.size() - 1;
+			starttype = (int)cyclic_polyketide_precursor_ion;
+			endtype = (int)cyclic_polyketide_precursor_ion;
+			break;
+		case other:
+			break;
+		default:
+			break;
 	}
 
 	for (int i = 0; i < (int)intcomposition.size(); i++) {
@@ -352,6 +334,9 @@ void cTheoreticalSpectrum::generatePrecursorIon(vector<int>& intcomposition, cBr
 		if (!disablesummary && (parameters->generateisotopepattern || writedescription)) {
 			mergeMaps(bricksdatabasewithcombinations[intcomposition[i] - 1].getSummaryMap(), atoms);
 		}
+
+		// to do - performance optimization - no need to recalculate everything in every iteration
+		updateListOfNeutralLosses(bricksdatabasewithcombinations, bricksdatabasewithcombinations[intcomposition[i] - 1], currentlosses, fragmentlossmass, fragmentlosssummary, fragmentlossmap, writedescription, disablesummary);
 	}
 
 	if (parameters->peptidetype == linearpolyketide) {
@@ -390,132 +375,317 @@ void cTheoreticalSpectrum::generatePrecursorIon(vector<int>& intcomposition, cBr
 			endtype = (int)linear_polyketide_precursor_ion_h_h;
 		}
 	}
-	
+
 	double tempratio = peak.mzratio;
+
 	for (int i = starttype; i <= endtype; i++) {
+
 		for (int j = -1; j < (int)parameters->neutrallossesfortheoreticalspectra.size(); j++) {
-			for (set<int>::iterator it = usedmodifications.begin(); it != usedmodifications.end(); ++it) {
-				for (int k = 1; k <= abs(parameters->precursorcharge); k++) {
-					peak.iontype = (eFragmentIonType)i;
-					peak.neutrallosstype = (j == -1) ? -1 : parameters->neutrallossesfortheoreticalspectra[j];
-					peak.mzratio = tempratio + parameters->iondefinitions[(eFragmentIonType)i].massdifference - parameters->searchedmodifications[*it].massdifference;
-					if (j >= 0) {
-						peak.mzratio += parameters->neutrallossesdefinitions[peak.neutrallosstype].massdifference;
-					}
-					peak.mzratio = charge(uncharge(peak.mzratio, 1), (parameters->precursorcharge > 0) ? k : -k);
-					peak.charge = (parameters->precursorcharge > 0) ? k : -k;
 
-					if (!disablesummary && (parameters->generateisotopepattern || writedescription)) {
-						tempmap = atoms;
-						mergeMaps(parameters->iondefinitions[(eFragmentIonType)i].summarymap, tempmap);
-						if (j >= 0) {
-							mergeMaps(parameters->neutrallossesdefinitions[peak.neutrallosstype].summarymap, tempmap);
-						}
-						rechargeMap(peak.charge, tempmap);
-						peak.formula.setFromMap(tempmap, false);
-						peak.formula.addFormula(parameters->searchedmodifications[*it].summary, true);
-					}
+			for (auto it = usedmodifications.begin(); it != usedmodifications.end(); ++it) {
 
-					if (writedescription) {
-						string str;
+				for (int k = -1; k < (int)fragmentlossmass.size(); k++) {
+
+					for (int m = 1; m <= abs(parameters->precursorcharge); m++) {
 
-						peak.description = parameters->iondefinitions[(eFragmentIonType)i].name;
+						peak.iontype = (eFragmentIonType)i;
+						peak.neutrallosstype = (j == -1) ? -1 : parameters->neutrallossesfortheoreticalspectra[j];
+						peak.mzratio = tempratio + parameters->iondefinitions[(eFragmentIonType)i].massdifference - parameters->searchedmodifications[*it].massdifference;
 						if (j >= 0) {
-							peak.description += "-" + parameters->neutrallossesdefinitions[peak.neutrallosstype].summary;
+							peak.mzratio += parameters->neutrallossesdefinitions[peak.neutrallosstype].massdifference;
+						}
+						if (k >= 0) {
+							peak.mzratio += fragmentlossmass[k];
 						}
-						if (*it > 0) {
-							peak.description += " (" + parameters->searchedmodifications[*it].name + " loss)";
+						peak.mzratio = charge(uncharge(peak.mzratio, 1), (parameters->precursorcharge > 0) ? m : -m);
+						peak.charge = (parameters->precursorcharge > 0) ? m : -m;
+
+						if (!disablesummary && (parameters->generateisotopepattern || writedescription)) {
+							tempmap = atoms;
+							mergeMaps(parameters->iondefinitions[(eFragmentIonType)i].summarymap, tempmap);
+							if (j >= 0) {
+								mergeMaps(parameters->neutrallossesdefinitions[peak.neutrallosstype].summarymap, tempmap);
+							}
+							if (k >= 0) {
+								mergeMaps(fragmentlossmap[k], tempmap);
+							}
+							rechargeMap(peak.charge, tempmap);
+							peak.formula.setFromMap(tempmap, false);
+							peak.formula.addFormula(parameters->searchedmodifications[*it].summary, true);
 						}
-						peak.description += ":";
-
-						if (parameters->precursorcharge > 0) {
-							if (!parameters->precursoradduct.empty()) {
-								str = "+" + parameters->precursoradduct;
-								if (k > 1) {
-									str += "+";
-									if (k > 2) {
-										str += to_string(k - 1);
+
+						if (writedescription) {
+							string str;
+
+							peak.description = parameters->iondefinitions[(eFragmentIonType)i].name;
+							if ((k >= 0) || (j >= 0)) {
+								peak.description += " -";
+								if (k >= 0) {
+									peak.description += fragmentlosssummary[k];
+								}
+								if (j >= 0) {
+									peak.description += parameters->neutrallossesdefinitions[peak.neutrallosstype].summary;
+								}
+							}
+							if (*it > 0) {
+								peak.description += " (" + parameters->searchedmodifications[*it].name + " loss)";
+							}
+							peak.description += ":";
+
+							if (parameters->precursorcharge > 0) {
+								if (!parameters->precursoradduct.empty()) {
+									str = "+" + parameters->precursoradduct;
+									if (m > 1) {
+										str += "+";
+										if (m > 2) {
+											str += to_string(m - 1);
+										}
+										str += "H";
+									}
+									peak.description.replace(peak.description.find("+zH"), 3, str);
+								}
+								else {
+									str = "+";
+									if (m > 1) {
+										str += to_string(m);
 									}
 									str += "H";
+									peak.description.replace(peak.description.find("+zH"), 3, str);
+								}
+
+								str = "]";
+								if (m > 1) {
+									str += to_string(m);
 								}
-								peak.description.replace(peak.description.find("+zH"), 3, str);
+								str += "+";
+								peak.description.replace(peak.description.find("]+"), 2, str);
 							}
 							else {
-								str = "+";
-								if (k > 1) {
-									str += to_string(k);
+								if (!parameters->precursoradduct.empty()) {
+									str = "-" + parameters->precursoradduct;
+									if (m > 1) {
+										str += "-";
+										if (m > 2) {
+											str += to_string(m - 1);
+										}
+										str += "H";
+									}
+									peak.description.replace(peak.description.find("+zH"), 3, str);
+								}
+								else {
+									str = "-";
+									if (m > 1) {
+										str += to_string(m);
+									}
+									str += "H";
+									peak.description.replace(peak.description.find("+zH"), 3, str);
+								}
+
+								str = "]";
+								if (m > 1) {
+									str += to_string(m);
 								}
-								str += "H";
-								peak.description.replace(peak.description.find("+zH"), 3, str);
+								str += "-";
+								peak.description.replace(peak.description.find("]+"), 2, str);
 							}
+						}
 
-							str = "]";
-							if (k > 1) {
-								str += to_string(k);
+						if (writedescription) {
+							if (peak.formula.hasAllElementsPositive()) {
+								if (parameters->reportunmatchedtheoreticalpeaks || searchHint(peak.mzratio, experimentalpeaks, parameters->fragmentmasserrortolerance)) {
+									addPeakToList(peak, theoreticalpeaksrealsize);
+								}
+								if (!parameters->generateisotopepattern) {
+									addMetalPeaks(peak, parameters->metaladducts, theoreticalpeaksrealsize, m, writedescription);
+								}
 							}
-							str += "+";
-							peak.description.replace(peak.description.find("]+"), 2, str);
 						}
 						else {
-							if (!parameters->precursoradduct.empty()) {
-								str = "-" + parameters->precursoradduct;
-								if (k > 1) {
-									str += "-";
-									if (k > 2) {
-										str += to_string(k - 1);
+							if (parameters->generateisotopepattern) {
+								if (peak.formula.hasAllElementsPositive()) {
+									if (searchHint(peak.mzratio, experimentalpeaks, parameters->fragmentmasserrortolerance)) {
+										addPeakToList(peak, theoreticalpeaksrealsize);
 									}
-									str += "H";
 								}
-								peak.description.replace(peak.description.find("+zH"), 3, str);
 							}
 							else {
-								str = "-";
-								if (k > 1) {
-									str += to_string(k);
+								if (searchHint(peak.mzratio, experimentalpeaks, parameters->fragmentmasserrortolerance)) {
+									addPeakToList(peak, theoreticalpeaksrealsize);
 								}
-								str += "H";
-								peak.description.replace(peak.description.find("+zH"), 3, str);
-							}
-
-							str = "]";
-							if (k > 1) {
-								str += to_string(k);
+								addMetalPeaks(peak, parameters->metaladducts, theoreticalpeaksrealsize, m, writedescription);
 							}
-							str += "-";
-							peak.description.replace(peak.description.find("]+"), 2, str);
 						}
+
 					}
 
-					if (writedescription) {
-						if (peak.formula.hasAllElementsPositive()) {
-							if (parameters->reportunmatchedtheoreticalpeaks || searchHint(peak.mzratio, experimentalpeaks, parameters->fragmentmasserrortolerance)) {
-								addPeakToList(peak, theoreticalpeaksrealsize);
-							}
-							if (!parameters->generateisotopepattern) {
-								addMetalPeaks(peak, parameters->metaladducts, theoreticalpeaksrealsize, k, writedescription);
+				}
+
+			}
+
+		}
+
+	}
+
+}
+
+
+void cTheoreticalSpectrum::generatePrecursorIonForOther(int& theoreticalpeaksrealsize, bool writedescription) {
+	cPeak peak;
+	string formula;
+
+	map<string, int> atoms, tempmap;
+
+	peak.isotope = false;
+	peak.seriesid = 0;
+	peak.iontype = fragmentIonTypeEnd;
+
+	peak.mzratio = candidate.getSummaryFormula().getMass() + H - e;
+	
+	if (parameters->generateisotopepattern || writedescription) {
+		formula = "H+";
+		addStringFormulaToMap(formula, atoms);
+		formula = candidate.getSummaryFormula().getSummary();
+		addStringFormulaToMap(formula, atoms);
+	}
+	
+	/*
+	if (parameters->precursoradduct.compare("") != 0) {
+		cSummaryFormula adduct;
+		adduct.setFormula(parameters->precursoradduct);
+
+		peak.mzratio += adduct.getMass() - H;
+
+		if (parameters->generateisotopepattern || writedescription) {
+			formula = "H-1";
+			addStringFormulaToMap(formula, atoms);
+			addStringFormulaToMap(parameters->precursoradduct, atoms);
+		}
+	}
+	*/
+
+	double tempratio = peak.mzratio;
+
+	for (int i = -1; i < (int)parameters->neutrallossesfortheoreticalspectra.size(); i++) {
+
+		for (int j = 1; j <= abs(parameters->precursorcharge); j++) {
+
+			peak.neutrallosstype = (i == -1) ? -1 : parameters->neutrallossesfortheoreticalspectra[i];
+			peak.mzratio = tempratio;
+			if (i >= 0) {
+				peak.mzratio += parameters->neutrallossesdefinitions[peak.neutrallosstype].massdifference;
+			}
+			peak.mzratio = charge(uncharge(peak.mzratio, 1), (parameters->precursorcharge > 0) ? j : -j);
+			peak.charge = (parameters->precursorcharge > 0) ? j : -j;
+
+			if (parameters->generateisotopepattern || writedescription) {
+				tempmap = atoms;
+				if (i >= 0) {
+					mergeMaps(parameters->neutrallossesdefinitions[peak.neutrallosstype].summarymap, tempmap);
+				}
+				rechargeMap(peak.charge, tempmap);
+				peak.formula.setFromMap(tempmap, false);
+			}
+
+			if (writedescription) {
+				string str;
+
+				peak.description = "[M+zH]+";
+				if (i >= 0) {
+					peak.description += " -";
+					if (i >= 0) {
+						peak.description += parameters->neutrallossesdefinitions[peak.neutrallosstype].summary;
+					}
+				}
+				peak.description += ":";
+
+				if (parameters->precursorcharge > 0) {
+					if (!parameters->precursoradduct.empty()) {
+						str = "+" + parameters->precursoradduct;
+						if (j > 1) {
+							str += "+";
+							if (j > 2) {
+								str += to_string(j - 1);
 							}
+							str += "H";
 						}
+						peak.description.replace(peak.description.find("+zH"), 3, str);
 					}
 					else {
-						if (parameters->generateisotopepattern) {
-							if (peak.formula.hasAllElementsPositive()) {
-								if (searchHint(peak.mzratio, experimentalpeaks, parameters->fragmentmasserrortolerance)) {
-									addPeakToList(peak, theoreticalpeaksrealsize);
-								}
-							}
+						str = "+";
+						if (j > 1) {
+							str += to_string(j);
 						}
-						else {
-							if (searchHint(peak.mzratio, experimentalpeaks, parameters->fragmentmasserrortolerance)) {
-								addPeakToList(peak, theoreticalpeaksrealsize);
+						str += "H";
+						peak.description.replace(peak.description.find("+zH"), 3, str);
+					}
+
+					str = "]";
+					if (j > 1) {
+						str += to_string(j);
+					}
+					str += "+";
+					peak.description.replace(peak.description.find("]+"), 2, str);
+				}
+				else {
+					if (!parameters->precursoradduct.empty()) {
+						str = "-" + parameters->precursoradduct;
+						if (j > 1) {
+							str += "-";
+							if (j > 2) {
+								str += to_string(j - 1);
 							}
-							addMetalPeaks(peak, parameters->metaladducts, theoreticalpeaksrealsize, k, writedescription);
+							str += "H";
+						}
+						peak.description.replace(peak.description.find("+zH"), 3, str);
+					}
+					else {
+						str = "-";
+						if (j > 1) {
+							str += to_string(j);
 						}
+						str += "H";
+						peak.description.replace(peak.description.find("+zH"), 3, str);
+					}
+
+					str = "]";
+					if (j > 1) {
+						str += to_string(j);
 					}
+					str += "-";
+					peak.description.replace(peak.description.find("]+"), 2, str);
+				}
+			}
 
+			if (writedescription) {
+				if (peak.formula.hasAllElementsPositive()) {
+					if (parameters->reportunmatchedtheoreticalpeaks || searchHint(peak.mzratio, experimentalpeaks, parameters->fragmentmasserrortolerance)) {
+						addPeakToList(peak, theoreticalpeaksrealsize);
+					}
+					if (!parameters->generateisotopepattern) {
+						addMetalPeaks(peak, parameters->metaladducts, theoreticalpeaksrealsize, j, writedescription);
+					}
+				}
+			}
+			else {
+				if (parameters->generateisotopepattern) {
+					if (peak.formula.hasAllElementsPositive()) {
+						if (searchHint(peak.mzratio, experimentalpeaks, parameters->fragmentmasserrortolerance)) {
+							addPeakToList(peak, theoreticalpeaksrealsize);
+						}
+					}
+				}
+				else {
+					if (searchHint(peak.mzratio, experimentalpeaks, parameters->fragmentmasserrortolerance)) {
+						addPeakToList(peak, theoreticalpeaksrealsize);
+					}
+					addMetalPeaks(peak, parameters->metaladducts, theoreticalpeaksrealsize, j, writedescription);
 				}
 			}
+
 		}
+
 	}
+
 }
 
 
@@ -577,6 +747,11 @@ void cTheoreticalSpectrum::generateScrambledIons(cBricksDatabase& bricksdatabase
 	double tempmzratio;
 	map<string, int> tempmap;
 	bool tempmapready, disablesummary;
+
+	vector<int> currentlosses;
+	vector<double> fragmentlossmass;
+	vector<string> fragmentlosssummary;
+	vector< map<string, int> > fragmentlossmap;
 	
 	// generate scrambled peaks from sequences
 	for (auto it = scrambledsequences.begin(); it != scrambledsequences.end(); ++it) {
@@ -585,11 +760,6 @@ void cTheoreticalSpectrum::generateScrambledIons(cBricksDatabase& bricksdatabase
 		intcomposition.clear();
 		b.explodeToIntComposition(intcomposition);
 
-		tempmzratio = 0;
-		for (int i = 0; i < (int)intcomposition.size(); i++) {
-			tempmzratio += bricksdatabase[intcomposition[i] - 1].getMass();
-		}
-
 		disablesummary = false;
 		if ((parameters->mode == denovoengine) && (parameters->blindedges == 2)) {
 			for (int i = 0; i < (int)intcomposition.size(); i++) {
@@ -600,101 +770,126 @@ void cTheoreticalSpectrum::generateScrambledIons(cBricksDatabase& bricksdatabase
 			}
 		}
 
+		tempmzratio = 0;
+		currentlosses.clear();
+		for (int i = 0; i < (int)intcomposition.size(); i++) {
+			tempmzratio += bricksdatabase[intcomposition[i] - 1].getMass();
+
+			// to do - possible performance optimization
+			updateListOfNeutralLosses(bricksdatabase, bricksdatabase[intcomposition[i] - 1], currentlosses, fragmentlossmass, fragmentlosssummary, fragmentlossmap, writedescription, disablesummary);
+		}
+
 		tempmapready = false;
 			
 		for (int i = 0; i < (int)parameters->ionsfortheoreticalspectra.size(); i++) {
 
 			for (int j = -1; j < (int)parameters->neutrallossesfortheoreticalspectra.size(); j++) {
 
-				peak.clear();
-				peak.iontype = (eFragmentIonType)parameters->ionsfortheoreticalspectra[i];
-				if (j >= 0) {
-					peak.neutrallosstype = parameters->neutrallossesfortheoreticalspectra[j];
-				}
-				else {
-					peak.neutrallosstype = -1;
-				}
-				peak.mzratio = parameters->iondefinitions[peak.iontype].massdifference;
-				if (peak.neutrallosstype >= 0) {
-					peak.mzratio += parameters->neutrallossesdefinitions[peak.neutrallosstype].massdifference;
-				}
-				peak.mzratio += tempmzratio;
+				for (int k = -1; k < (int)fragmentlossmass.size(); k++) {
 
-				peak.charge = 1;
-				if (parameters->precursorcharge < 0) {
-					peak.mzratio = charge(uncharge(peak.mzratio, 1), -1);
-					peak.charge = -1;
-				}
+					peak.clear();
+					peak.iontype = (eFragmentIonType)parameters->ionsfortheoreticalspectra[i];
+					if (j >= 0) {
+						peak.neutrallosstype = parameters->neutrallossesfortheoreticalspectra[j];
+					}
+					else {
+						peak.neutrallosstype = -1;
+					}
+					peak.mzratio = parameters->iondefinitions[peak.iontype].massdifference;
+					if (peak.neutrallosstype >= 0) {
+						peak.mzratio += parameters->neutrallossesdefinitions[peak.neutrallosstype].massdifference;
+					}
+					if (k >= 0) {
+						peak.mzratio += fragmentlossmass[k];
+					}
+					peak.mzratio += tempmzratio;
 
-				// skip scrambled peaks whose m/z ratios collide with common fragment ions
-				if (theoreticalmzratios.find((unsigned long long)(peak.mzratio*(double)1000000)) != theoreticalmzratios.end()) {
-					continue;
-				}
+					peak.charge = 1;
+					if (parameters->precursorcharge < 0) {
+						peak.mzratio = charge(uncharge(peak.mzratio, 1), -1);
+						peak.charge = -1;
+					}
 
-				if (!disablesummary && (parameters->generateisotopepattern || writedescription)) {
+					// skip scrambled peaks whose m/z ratios collide with common fragment ions
+					if (theoreticalmzratios.find((unsigned long long)(peak.mzratio*(double)1000000)) != theoreticalmzratios.end()) {
+						continue;
+					}
 
-					if (!tempmapready) {
-						tempmap.clear();
+					if (!disablesummary && (parameters->generateisotopepattern || writedescription)) {
+
+						if (!tempmapready) {
+							tempmap.clear();
+
+							for (int m = 0; m < (int)intcomposition.size(); m++) {
+								mergeMaps(bricksdatabase[intcomposition[m] - 1].getSummaryMap(), tempmap);
+							}
 
-						for (int k = 0; k < (int)intcomposition.size(); k++) {
-							mergeMaps(bricksdatabase[intcomposition[k] - 1].getSummaryMap(), tempmap);
+							tempmapready = true;
 						}
 
-						tempmapready = true;
-					}
+						atoms = tempmap;
+						mergeMaps(parameters->iondefinitions[peak.iontype].summarymap, atoms);
+						if (peak.neutrallosstype >= 0) {
+							mergeMaps(parameters->neutrallossesdefinitions[peak.neutrallosstype].summarymap, atoms);
+						}
+						if (k >= 0) {
+							mergeMaps(fragmentlossmap[k], atoms);
+						}
 
-					atoms = tempmap;
-					mergeMaps(parameters->iondefinitions[peak.iontype].summarymap, atoms);
-					if (peak.neutrallosstype >= 0) {
-						mergeMaps(parameters->neutrallossesdefinitions[peak.neutrallosstype].summarymap, atoms);
-					}
+						if (peak.charge == -1) {
+							rechargeMap(-1, atoms);
+						}
 
-					if (peak.charge == -1) {
-						rechargeMap(-1, atoms);
+						peak.formula.setFromMap(atoms, false);
 					}
 
-					peak.formula.setFromMap(atoms, false);
-				}
+					peak.scrambled = true;
 
-				peak.scrambled = true;
+					if (writedescription) {
 
-				if (writedescription) {
+						if (parameters->precursorcharge < 0) {
+							peak.description = "1- ";
+						}
+						else {
+							peak.description = "1+ ";
+						}
 
-					if (parameters->precursorcharge < 0) {
-						peak.description = "1- ";
-					}
-					else {
-						peak.description = "1+ ";
-					}
+						peak.description += "scrambled ";
+						peak.description += parameters->iondefinitions[peak.iontype].name.substr(0, 1) + to_string((int)intcomposition.size());
+						if (parameters->iondefinitions[peak.iontype].name.size() > 1) {
+							peak.description += parameters->iondefinitions[peak.iontype].name.substr(1, parameters->iondefinitions[peak.iontype].name.length() - 1);
+						}
+						if ((k >= 0) || (peak.neutrallosstype >= 0)) {
+							peak.description += " -";
+							if (k >= 0) {
+								peak.description += fragmentlosssummary[k];
+							}
+							if (peak.neutrallosstype >= 0) {
+								peak.description += parameters->neutrallossesdefinitions[peak.neutrallosstype].summary;
+							}
+						}
+
+						addAdductToDescription(peak.description, parameters->metaladducts);
+						peak.description += ": ";
+						for (int m = 0; m < (int)intcomposition.size(); m++) {
+							peak.description += "[" + bricksdatabase[intcomposition[m] - 1].getAcronymsAsString() + "]";
+							if (m < (int)intcomposition.size() - 1) {
+								peak.description += '-';
+							}
+						}
 
-					peak.description += "scrambled ";
-					peak.description += parameters->iondefinitions[peak.iontype].name.substr(0, 1) + to_string((int)intcomposition.size());
-					if (parameters->iondefinitions[peak.iontype].name.size() > 1) {
-						peak.description += parameters->iondefinitions[peak.iontype].name.substr(1, parameters->iondefinitions[peak.iontype].name.length() - 1);
-					}
-					if (peak.neutrallosstype >= 0) {
-						peak.description += "-" + parameters->neutrallossesdefinitions[peak.neutrallosstype].summary;
 					}
 
-					addAdductToDescription(peak.description, parameters->metaladducts);
-					peak.description += ": ";
-					for (int k = 0; k < (int)intcomposition.size(); k++) {
-						peak.description += "[" + bricksdatabase[intcomposition[k] - 1].getAcronymsAsString() + "]";
-						if (k < (int)intcomposition.size() - 1) {
-							peak.description += '-';
-						}
+					if (scrambledpeaks.size() > scrambledspeaksrealsize) {
+						scrambledpeaks[scrambledspeaksrealsize] = peak;
+					}
+					else {
+						scrambledpeaks.add(peak);
 					}
+					scrambledspeaksrealsize++;
 
 				}
 
-				if (scrambledpeaks.size() > scrambledspeaksrealsize) {
-					scrambledpeaks[scrambledspeaksrealsize] = peak;
-				}
-				else {
-					scrambledpeaks.add(peak);
-				}
-				scrambledspeaksrealsize++;
-
 			}
 		
 		}
@@ -735,6 +930,190 @@ void cTheoreticalSpectrum::generateScrambledIons(cBricksDatabase& bricksdatabase
 }
 
 
+void cTheoreticalSpectrum::updateListOfNeutralLosses(cBricksDatabase& bricksdatabase, cBrick& block, vector<int>& currentlosses, vector<double>& fragmentlossmass, vector<string>& fragmentlosssummary, vector< map<string, int> >& fragmentlossmap, bool writedescription, bool disablesummary) {
+	set< vector<int> > fragmentlossset;
+	map<string, int> fmap;
+
+	const unsigned max_losses = 25;
+
+	vector<int> tmplossvector;
+	tmplossvector.reserve(max_losses);
+
+	unsigned binary, binarypos, currsize, loopend;
+
+	// the data are updated only if the block contains a list of losses
+	if (block.getLossIDs().size() > 0) {
+		currentlosses.reserve(currentlosses.size() + block.getLossIDs().size());
+		currentlosses.insert(currentlosses.end(), block.getLossIDs().begin(), block.getLossIDs().end());
+		sort(currentlosses.begin(), currentlosses.end());
+
+		fragmentlossset.clear();
+
+		fragmentlossmass.clear();
+		if (writedescription) {
+			fragmentlosssummary.clear();
+		}
+		if (!disablesummary && (parameters->generateisotopepattern || writedescription)) {
+			fragmentlossmap.clear();
+		}
+
+		currsize = (unsigned)currentlosses.size();
+		if (currsize < max_losses) {
+			loopend = 1 << currsize;
+			for (unsigned j = 1; j < loopend; j++) {
+				binary = j;
+				binarypos = 0;
+				tmplossvector.clear();
+				while ((binary > 0) && (binarypos < currsize)) {
+					if ((binary & 1) == 1) {
+						tmplossvector.push_back(currentlosses[binarypos]);
+					}
+					binary = binary >> 1;
+					binarypos++;
+				}
+				fragmentlossset.insert(tmplossvector);
+			}
+
+			fragmentlossmass.reserve(fragmentlossset.size());
+			if (writedescription) {
+				fragmentlosssummary.reserve(fragmentlossset.size());
+			}
+			if (!disablesummary && (parameters->generateisotopepattern || writedescription)) {
+				fragmentlossmap.reserve(fragmentlossset.size());
+			}
+
+			for (auto& it : fragmentlossset) {
+				fragmentlossmass.push_back(bricksdatabase.getMassOfNeutralLosses((vector<int>&)it));
+				if (writedescription) {
+					fragmentlosssummary.push_back(bricksdatabase.getSummaryFormulaOfNeutralLosses((vector<int>&)it));
+				}
+				if (!disablesummary && (parameters->generateisotopepattern || writedescription)) {
+					bricksdatabase.getMapOfNeutralLosses((vector<int>&)it, fmap);
+					fragmentlossmap.push_back(fmap);
+				}
+			}
+		}
+	}
+
+}
+
+
+void cTheoreticalSpectrum::generateInternalFragments(cBricksDatabase& bricksdatabase, cPeak& peak, int maxcharge, int& peaklistrealsize, vector<int>& intcomposition, int pos, map<string, int>& atoms, vector<int>& currentlosses, eFragmentIonType fragmentiontype, ePeptideType peptidetype, TRotationInfo* trotation, bool writedescription, bool disablesummary) {
+
+	vector<int> internalcurrentlosses = currentlosses;
+
+	vector<double> fragmentlossmass;
+	vector<string> fragmentlosssummary;
+	vector< map<string, int> > fragmentlossmap;
+
+	vector<int> internalcomposition;
+	
+	double tmpmz1;
+	map<string, int> tmpmap1;
+
+	double tmpmz2;
+	map<string, int> tmpmap2;
+
+	int tmprotationid;
+	int tmpseriesid;
+
+	if ((peptidetype == branchcyclic) && trotation && (trotation->id == 0)) {
+
+		if ((pos >= trotation->middlebranchstart) && (pos < trotation->middlebranchend)) {
+
+			internalcomposition.clear();
+			for (int i = 0; i <= pos; i++) {
+				internalcomposition.push_back(intcomposition[i]);
+			}
+
+			tmpmz1 = peak.mzratio;
+			if (!disablesummary && (parameters->generateisotopepattern || writedescription)) {
+				tmpmap1 = atoms;
+			}
+
+			tmprotationid = peak.rotationid;
+			tmpseriesid = peak.seriesid;
+
+			peak.rotationid = -1;
+			peak.seriesid = -1;
+
+			for (int i = trotation->middlebranchend + 1; i < (int)intcomposition.size() - 1; i++) {
+				internalcomposition.push_back(intcomposition[i]);
+
+				peak.mzratio += bricksdatabase[intcomposition[i] - 1].getMass();
+				if (!disablesummary && (parameters->generateisotopepattern || writedescription)) {
+					mergeMaps(bricksdatabase[intcomposition[i] - 1].getSummaryMap(), tmpmap1);
+				}
+
+				updateListOfNeutralLosses(bricksdatabase, bricksdatabase[intcomposition[pos] - 1], internalcurrentlosses, fragmentlossmass, fragmentlosssummary, fragmentlossmap, writedescription, disablesummary);
+
+				tmpmz2 = peak.mzratio;
+				if (!disablesummary && (parameters->generateisotopepattern || writedescription)) {
+					tmpmap2 = tmpmap1;
+				}
+				
+				for (int j = -1; j < (int)fragmentlossmass.size(); j++) {
+
+					if (writedescription) {
+						peak.description = "internal ";
+
+						peak.description += parameters->iondefinitions[fragmentiontype].name.substr(0, 1) + to_string((int)internalcomposition.size());
+						//	to do - polyketides
+						//	if (parameters->iondefinitions[fragmentiontype].name.size() > 1) {
+						//		peak.description += parameters->iondefinitions[fragmentiontype].name.substr(1, parameters->iondefinitions[fragmentiontype].name.length() - 1);
+						//	}
+
+						if ((peak.neutrallosstype >= 0) || (j >= 0)) {
+							peak.description += " -";
+							if (j >= 0) {
+								peak.description += fragmentlosssummary[j];
+							}
+							if (peak.neutrallosstype >= 0) {
+								peak.description += parameters->neutrallossesdefinitions[peak.neutrallosstype].summary;
+							}
+						}
+
+						addAdductToDescription(peak.description, parameters->metaladducts);
+						peak.description += ": ";
+
+						for (int k = 0; k < (int)internalcomposition.size(); k++) {
+							peak.description += "[" + bricksdatabase[internalcomposition[k] - 1].getAcronymsAsString() + "]";
+							if (k < (int)internalcomposition.size() - 1) {
+								peak.description += '-';
+							}
+						}
+					}
+
+					if (j >= 0) {
+						peak.mzratio += fragmentlossmass[j];
+						if (!disablesummary && (parameters->generateisotopepattern || writedescription)) {
+							mergeMaps(fragmentlossmap[j], tmpmap2);
+						}
+					}
+
+					generateChargedFragments(peak, tmpmap2, peaklistrealsize, maxcharge, writedescription, disablesummary);
+
+					peak.mzratio = tmpmz2;
+					if (!disablesummary && (parameters->generateisotopepattern || writedescription)) {
+						tmpmap2 = tmpmap1;
+					}
+
+				}
+
+			}
+
+			peak.mzratio = tmpmz1;
+
+			peak.rotationid = tmprotationid;
+			peak.seriesid = tmpseriesid;
+
+		}
+
+	}
+
+}
+
+
 void cTheoreticalSpectrum::selectAndNormalizeScrambledSequences(unordered_set<string>& scrambledsequences) {
 	unordered_set<string> temp = scrambledsequences;
 	scrambledsequences.clear();
@@ -850,7 +1229,7 @@ void cTheoreticalSpectrum::addMetalPeaks(cPeak& peak, vector<string>& metals, in
 					tmppeak.description.replace(tmppeak.description.find(metals[i]), metals[i].size(), isotopename);
 				}
 
-				if ((parameters->mode == dereplication) || (writedescription && parameters->reportunmatchedtheoreticalpeaks) || searchHint(tmppeak.mzratio, experimentalpeaks, parameters->fragmentmasserrortolerance)) {
+				if ((parameters->mode == dereplication) || (parameters->mode == compoundsearch) || (writedescription && parameters->reportunmatchedtheoreticalpeaks) || searchHint(tmppeak.mzratio, experimentalpeaks, parameters->fragmentmasserrortolerance)) {
 					addPeakToList(tmppeak, peaklistrealsize);
 				}
 			}
@@ -938,7 +1317,7 @@ void cTheoreticalSpectrum::removeUnmatchedIsotopePatterns(cPeaksList& theoretica
 					// copy unmatched theoretical peaks in matched envelopes into the output
 					if (storeunmatchedpeaks && !theoreticalpeaks[j].decoy && (theoreticalpeaks[j].matched == 0)) {
 						if ((theoreticalpeaks[j].relativeintensity*maximumexperimentalintensity / 100.0 >= parameters->minimumrelativeintensitythreshold) ||
-							((parameters->mode == dereplication) && parameters->generateisotopepattern && parameters->reportunmatchedtheoreticalpeaks)) {
+							(((parameters->mode == dereplication) || (parameters->mode == compoundsearch)) && parameters->generateisotopepattern && parameters->reportunmatchedtheoreticalpeaks)) {
 							outputtheoreticalpeaks.add(theoreticalpeaks[j]);
 						}
 					}
@@ -954,7 +1333,7 @@ void cTheoreticalSpectrum::removeUnmatchedIsotopePatterns(cPeaksList& theoretica
 						theoreticalpeaks[j].matched--;
 						theoreticalpeaks[j].matchedid = -1;
 					}
-					if (storeunmatchedpeaks && !theoreticalpeaks[j].decoy && (parameters->mode == dereplication) && parameters->generateisotopepattern && parameters->reportunmatchedtheoreticalpeaks) {
+					if (storeunmatchedpeaks && !theoreticalpeaks[j].decoy && ((parameters->mode == dereplication) || (parameters->mode == compoundsearch)) && parameters->generateisotopepattern && parameters->reportunmatchedtheoreticalpeaks) {
 						outputtheoreticalpeaks.add(theoreticalpeaks[j]);
 					}
 				}
@@ -994,7 +1373,7 @@ void cTheoreticalSpectrum::removeUnmatchedIsotopePatterns(cPeaksList& theoretica
 
 			if (storeunmatchedpeaks && !theoreticalpeaks[j].decoy && (theoreticalpeaks[j].matched == 0)) {
 				if ((theoreticalpeaks[j].relativeintensity*maximumexperimentalintensity / 100.0 >= parameters->minimumrelativeintensitythreshold) ||
-					((parameters->mode == dereplication) && parameters->generateisotopepattern && parameters->reportunmatchedtheoreticalpeaks)) {
+					(((parameters->mode == dereplication) || (parameters->mode == compoundsearch)) && parameters->generateisotopepattern && parameters->reportunmatchedtheoreticalpeaks)) {
 					outputtheoreticalpeaks.add(theoreticalpeaks[j]);
 				}
 			}
@@ -1009,7 +1388,7 @@ void cTheoreticalSpectrum::removeUnmatchedIsotopePatterns(cPeaksList& theoretica
 				theoreticalpeaks[j].matched--;
 				theoreticalpeaks[j].matchedid = -1;
 			}
-			if (storeunmatchedpeaks && !theoreticalpeaks[j].decoy && (parameters->mode == dereplication) && parameters->generateisotopepattern && parameters->reportunmatchedtheoreticalpeaks) {
+			if (storeunmatchedpeaks && !theoreticalpeaks[j].decoy && ((parameters->mode == dereplication) || (parameters->mode == compoundsearch)) && parameters->generateisotopepattern && parameters->reportunmatchedtheoreticalpeaks) {
 				outputtheoreticalpeaks.add(theoreticalpeaks[j]);
 			}
 		}
@@ -1017,73 +1396,31 @@ void cTheoreticalSpectrum::removeUnmatchedIsotopePatterns(cPeaksList& theoretica
 }
 
 
-void cTheoreticalSpectrum::removeUnmatchedFeatures(cPeaksList& theoreticalpeaks, int theoreticalpeaksrealsize, cPeaksList& experimentalpeaks, int id) {
-	int requestedfeaturesize;
-	bool clearfeature;
-	int k;
-
-	for (int i = 0; i < theoreticalpeaksrealsize; i++) {
-		if (theoreticalpeaks[i].isotope || (theoreticalpeaks[i].matched == 0)) {
-			continue;
-		}
-
-		requestedfeaturesize = parameters->minimumfeaturesize;
-
-		k = id - 1;
-		while ((k >= 0) && (requestedfeaturesize > 1)) {
-			if (!searchHint(theoreticalpeaks[i].mzratio, parameters->peaklistseries[k], parameters->fragmentmasserrortolerance)) {
-				break;
-			}
-			requestedfeaturesize--;
-			k--;
-		}
-						
-		clearfeature = false;
-		if (id + requestedfeaturesize > parameters->peaklistseries.size()) {
-			clearfeature = true;
-		}
-		else {
-			for (int j = id + 1; j < id + requestedfeaturesize; j++) {
-				if (!searchHint(theoreticalpeaks[i].mzratio, parameters->peaklistseries[j], parameters->fragmentmasserrortolerance)) {
-					clearfeature = true;
-					break;
-				}
-			}
-		}
+int cTheoreticalSpectrum::removeUnmatchedFeatures(bool lcms, cPeaksList& theoreticalpeaks, int theoreticalpeaksrealsize, cPeaksList& experimentalpeaks, vector< vector<int> >& hintsindex/*, int id*/) {
+	if (theoreticalpeaksrealsize == 0) {
+		return 0;
+	}
 
-		if (clearfeature) {
-			experimentalmatches[theoreticalpeaks[i].matchedid].erase(experimentalmatches[theoreticalpeaks[i].matchedid].find(i));
-			experimentalpeaks[theoreticalpeaks[i].matchedid].matched--;
+	int size = parameters->peaklistseries.size();
+	int k;
 
-			theoreticalpeaks[i].matched--;
-			theoreticalpeaks[i].matchedid = -1;
-		}
-	}
-}
+	int peaksremoved = 0;
 
+	int featuresize;
+	int maxfeaturesize;
 
-void cTheoreticalSpectrum::removeUnmatchedFeaturesAndCompounds(cPeaksList& theoreticalpeaks, int theoreticalpeaksrealsize, cPeaksList& experimentalpeaks, int id) {
-	if (theoreticalpeaksrealsize == 0) {
-		return;
-	}
+	int patternsize;
 
 	int start = 0;
 	int stop = 0;
 	int currid = theoreticalpeaks[0].compoundid;
-	bool matched = true;
-	int featurestart = 0;
-	int featureend = parameters->peaklistseries.size() - 1;
-	int k;
+	int compoundsize = 0;
+	int msize;
 
 	for (int i = 0; i < theoreticalpeaksrealsize; i++) {
-		if (currid != theoreticalpeaks[i].compoundid) {
-			if (matched) {
-				if (featureend - featurestart + 1 < parameters->minimumfeaturesize) {
-					matched = false;
-				}
-			}
 
-			if (!matched) {
+		if (currid != theoreticalpeaks[i].compoundid) {
+			if (compoundsize < parameters->minimumiontypes) {
 				for (int j = start; j <= stop; j++) {
 					if (theoreticalpeaks[j].matched > 0) {
 						experimentalmatches[theoreticalpeaks[j].matchedid].erase(experimentalmatches[theoreticalpeaks[j].matchedid].find(j));
@@ -1091,58 +1428,87 @@ void cTheoreticalSpectrum::removeUnmatchedFeaturesAndCompounds(cPeaksList& theor
 
 						theoreticalpeaks[j].matched--;
 						theoreticalpeaks[j].matchedid = -1;
+
+						peaksremoved++;
 					}
 				}
 			}
 
 			currid = theoreticalpeaks[i].compoundid;
 			start = i;
-			matched = true;
-			featurestart = 0;
-			featureend = parameters->peaklistseries.size() - 1;
+			compoundsize = 0;
 		}
 
-		if (!theoreticalpeaks[i].isotope) {
-			if (theoreticalpeaks[i].matched == 0) {
-				matched = false;
-			}
-			else {
+		stop = i;
+
+		// ok, matched and unmatched peaks are searched (except isotopes) to calculate compoundsize correctly 
+		if ((theoreticalpeaks[i].isotope) /*|| (theoreticalpeaks[i].matched == 0)*/) {
+			continue;
+		}
 
-				if (matched) {
+		if ((int)hintsindex[i].size() >= parameters->minimumfeaturesize) {
 
-					k = id - 1;
-					while (k >= 0) {
-						if (!searchHint(theoreticalpeaks[i].mzratio, parameters->peaklistseries[k], parameters->fragmentmasserrortolerance)) {
-							break;
+			featuresize = 0;
+			maxfeaturesize = 0;
+
+			for (int j = 0; j < (int)hintsindex[i].size(); j++) {
+
+				if (lcms) {
+					if ((j > 0) && (hintsindex[i][j - 1] + 1 != hintsindex[i][j])) {
+						if (featuresize > maxfeaturesize) {
+							maxfeaturesize = featuresize;
 						}
+						featuresize = 0;
+					}
+				}
+
+				if (parameters->generateisotopepattern) {					
+					k = i;
+					while ((k >= 0) && (theoreticalpeaks[k].groupid == theoreticalpeaks[i].groupid)) {
 						k--;
 					}
-					featurestart = max(featurestart, k + 1);
+					k++;
+
+					patternsize = 0;
+					while ((k < theoreticalpeaksrealsize) && (theoreticalpeaks[k].groupid == theoreticalpeaks[i].groupid)) {
+						msize = (int)hintsindex[k].size();
+						for (int m = 0; m < msize; m++) {
+							if (hintsindex[k][m] == hintsindex[i][j]) {
+								patternsize++;
+								break;
+							}
+						}
 
-					k = id + 1;
-					while (k < parameters->peaklistseries.size()) {
-						if (!searchHint(theoreticalpeaks[i].mzratio, parameters->peaklistseries[k], parameters->fragmentmasserrortolerance)) {
+						if (patternsize >= parameters->minimumpatternsize) {
 							break;
 						}
+
 						k++;
 					}
-					featureend = min(featureend, k - 1);
 
+					if (patternsize >= parameters->minimumpatternsize) {
+						featuresize++;
+					}
+				}
+				else {
+					featuresize++;
 				}
 
 			}
 
-		}
-		stop = i;
-	}
+			if (featuresize > maxfeaturesize) {
+				maxfeaturesize = featuresize;
+			}
+
+			if (maxfeaturesize >= parameters->minimumfeaturesize) {
+				compoundsize++;
+			}
 
-	if (matched) {
-		if (featureend - featurestart + 1 < parameters->minimumfeaturesize) {
-			matched = false;
 		}
+
 	}
 
-	if (!matched) {
+	if (compoundsize < parameters->minimumiontypes) {
 		for (int j = start; j <= stop; j++) {
 			if (theoreticalpeaks[j].matched > 0) {
 				experimentalmatches[theoreticalpeaks[j].matchedid].erase(experimentalmatches[theoreticalpeaks[j].matchedid].find(j));
@@ -1150,24 +1516,30 @@ void cTheoreticalSpectrum::removeUnmatchedFeaturesAndCompounds(cPeaksList& theor
 
 				theoreticalpeaks[j].matched--;
 				theoreticalpeaks[j].matchedid = -1;
+
+				peaksremoved++;
 			}
 		}
 	}
+
+	return peaksremoved;
 }
 
 
-void cTheoreticalSpectrum::removeUnmatchedCompounds(cPeaksList& theoreticalpeaks, int theoreticalpeaksrealsize, cPeaksList& experimentalpeaks) {
+int cTheoreticalSpectrum::removeUnmatchedCompounds(cPeaksList& theoreticalpeaks, int theoreticalpeaksrealsize, cPeaksList& experimentalpeaks, int minimumiontypes) {
 	if (theoreticalpeaksrealsize == 0) {
-		return;
+		return 0;
 	}
 
+	int peaksremoved = 0;
+
 	int start = 0;
 	int stop = 0;
 	int currid = theoreticalpeaks[0].compoundid;
-	bool matched = true;
+	int matched = 0;
 	for (int i = 0; i < theoreticalpeaksrealsize; i++) {
 		if (currid != theoreticalpeaks[i].compoundid) {
-			if (!matched) {
+			if (matched < minimumiontypes) {
 				for (int j = start; j <= stop; j++) {
 					if (theoreticalpeaks[j].matched > 0) {
 						experimentalmatches[theoreticalpeaks[j].matchedid].erase(experimentalmatches[theoreticalpeaks[j].matchedid].find(j));
@@ -1175,22 +1547,24 @@ void cTheoreticalSpectrum::removeUnmatchedCompounds(cPeaksList& theoreticalpeaks
 
 						theoreticalpeaks[j].matched--;
 						theoreticalpeaks[j].matchedid = -1;
+
+						peaksremoved++;
 					}
 				}
 			}
 			
 			currid = theoreticalpeaks[i].compoundid;
 			start = i;
-			matched = true;
+			matched = 0;
 		}
 
-		if (!theoreticalpeaks[i].isotope && (theoreticalpeaks[i].matched == 0)) {
-			matched = false;
+		if (!theoreticalpeaks[i].isotope && (theoreticalpeaks[i].matched > 0)) {
+			matched++;
 		}
 		stop = i;
 	}
 
-	if (!matched) {
+	if (matched < minimumiontypes) {
 		for (int j = start; j <= stop; j++) {
 			if (theoreticalpeaks[j].matched > 0) {
 				experimentalmatches[theoreticalpeaks[j].matchedid].erase(experimentalmatches[theoreticalpeaks[j].matchedid].find(j));
@@ -1198,6 +1572,545 @@ void cTheoreticalSpectrum::removeUnmatchedCompounds(cPeaksList& theoreticalpeaks
 
 				theoreticalpeaks[j].matched--;
 				theoreticalpeaks[j].matchedid = -1;
+
+				peaksremoved++;
+			}
+		}
+	}
+
+	return peaksremoved;
+}
+
+
+void cTheoreticalSpectrum::removeUnmatchedPatternsFineSpectra(cPeaksList& theoreticalpeaks, int theoreticalpeaksrealsize, cPeaksList& experimentalpeaks) {
+	if (theoreticalpeaksrealsize == 0) {
+		return;
+	}
+
+	int groupid = theoreticalpeaks[0].groupid;
+	int start = 0;
+	int stop = 0;
+	int maximumintensityid = 0;
+	double maximumintensity = theoreticalpeaks[0].relativeintensity;
+	bool cleargroup = false;
+
+	int langle = 0;
+	int rangle = 0;
+	double fwhmthreshold = 0.001;
+	double mzdiff;
+	string subdesc;
+
+	bool hasS = false;
+	bool hasK = false;
+	bool hasFe = false;
+
+	int posS = -1;
+	int posK = -1;
+	int posFe = -1;
+
+	double maximumexperimentalintensity;
+	if (theoreticalpeaks[maximumintensityid].matched) {
+		maximumexperimentalintensity = experimentalpeaks[theoreticalpeaks[maximumintensityid].matchedid].relativeintensity;
+	}
+
+	langle = (int)parameters->peakidtodesc[theoreticalpeaks[start].descriptionid].rfind('(');
+	rangle = (int)parameters->peakidtodesc[theoreticalpeaks[start].descriptionid].rfind(')');
+	if ((langle != string::npos) && (rangle != string::npos)) {
+		subdesc = parameters->peakidtodesc[theoreticalpeaks[start].descriptionid].substr(langle + 1, rangle - langle - 1);
+		if (subdesc.find("Fe") != string::npos) {
+			hasFe = true;
+		}
+		if (parameters->fwhm <= fwhmthreshold) {
+			if (subdesc.find("S") != string::npos) {
+				hasS = true;
+			}
+			if (subdesc.find("K") != string::npos) {
+				hasK = true;
+			}
+		}
+	}
+	
+	/*
+	if (parameters->fwhm <= fwhmthreshold) {
+		langle = (int)parameters->peakidtodesc[theoreticalpeaks[start].descriptionid].rfind('(');
+		rangle = (int)parameters->peakidtodesc[theoreticalpeaks[start].descriptionid].rfind(')');
+		if ((langle != string::npos) && (rangle != string::npos)) {
+			subdesc = parameters->peakidtodesc[theoreticalpeaks[start].descriptionid].substr(langle + 1, rangle - langle - 1);
+			if (subdesc.find("Fe") != string::npos) {
+				hasFe = true;
+			}
+			if (subdesc.find("S") != string::npos) {
+				hasS = true;
+			}
+			if (subdesc.find("K") != string::npos) {
+				hasK = true;
+			}
+		}
+	}
+	else {
+		if ((theoreticalpeaks[start].iontype == ms_MFe2H)
+			|| (theoreticalpeaks[start].iontype == ms_MFe3HNa)
+			|| (theoreticalpeaks[start].iontype == ms_MFe3HK)
+			|| (theoreticalpeaks[start].iontype == ms_2MFe2H)
+			|| (theoreticalpeaks[start].iontype == ms_2MFe3HNa)
+			|| (theoreticalpeaks[start].iontype == ms_2MFe3HK)
+			|| (theoreticalpeaks[start].iontype == ms_3MFe2H)
+			|| (theoreticalpeaks[start].iontype == ms_3MFe3HNa)
+			|| (theoreticalpeaks[start].iontype == ms_3MFe3HK)
+			//|| (theoreticalpeaks[start].iontype == ms_3M2Fe5H) 
+			//|| (theoreticalpeaks[start].iontype == ms_3M2Fe6HNa) 
+			//|| (theoreticalpeaks[start].iontype == ms_3M2Fe6HK)
+			|| (theoreticalpeaks[start].iontype == ms_MFe4H)
+			|| (theoreticalpeaks[start].iontype == ms_2MFe4H)
+			|| (theoreticalpeaks[start].iontype == ms_3MFe4H)
+			//|| (theoreticalpeaks[start].iontype == ms_3M2Fe7H)
+			) {
+			hasFe = true;
+		}
+	}
+	*/
+
+	for (int i = 0; i < theoreticalpeaksrealsize; i++) {
+
+		if (groupid == theoreticalpeaks[i].groupid) {
+			if (theoreticalpeaks[i].relativeintensity > maximumintensity) {
+				maximumintensityid = i;
+				maximumintensity = theoreticalpeaks[i].relativeintensity;
+				if (theoreticalpeaks[i].matched) {
+					maximumexperimentalintensity = experimentalpeaks[theoreticalpeaks[i].matchedid].relativeintensity;
+				}
+			}
+
+			stop = i;
+		}
+
+		if ((groupid != theoreticalpeaks[i].groupid) || (i == theoreticalpeaksrealsize - 1)) {
+
+			/*
+			if ((theoreticalpeaks[start].iontype == ms_MFe2H) || (theoreticalpeaks[start].iontype == ms_MFe3HNa) || (theoreticalpeaks[start].iontype == ms_MFe3HK)) {
+
+				if ((theoreticalpeaks[start].matched == 0) && (theoreticalpeaks[maximumintensityid].matched > 0)) {
+					cleargroup = true;
+				}
+
+				if ((theoreticalpeaks[start].matched > 0) && (theoreticalpeaks[maximumintensityid].matched > 0)) {
+					if (maximumexperimentalintensity >= parameters->minimumrelativeintensitythreshold) {
+						if (theoreticalpeaks[start].relativeintensity*maximumexperimentalintensity / 100.0 >= parameters->minimumrelativeintensitythreshold) {
+							if (experimentalpeaks[theoreticalpeaks[start].matchedid].relativeintensity > 0.1 * maximumexperimentalintensity) {
+								cleargroup = true;
+							}
+						}
+						else {
+							cleargroup = true;
+						}
+					}
+				}
+
+			}
+			*/
+
+			if (hasFe) {
+				if (theoreticalpeaks[maximumintensityid].matched > 0) {
+					if (maximumexperimentalintensity >= parameters->minimumrelativeintensitythreshold) {
+						for (int j = start; j <= stop; j++) {
+							if (theoreticalpeaks[j].matched > 0) {
+								mzdiff = fabs(uncharge(theoreticalpeaks[j].mzratio, theoreticalpeaks[j].charge) - uncharge(theoreticalpeaks[maximumintensityid].mzratio, theoreticalpeaks[maximumintensityid].charge) - Fe54 + Fe56);
+								if (mzdiff < 0.1) {
+									if (parameters->peakidtodesc[theoreticalpeaks[j].descriptionid].find("\\[") == string::npos) {
+										if (parameters->peakidtodesc[theoreticalpeaks[j].descriptionid].find(" 54Fe ") != string::npos) {
+											posFe = j;
+											break;
+										}
+									}
+								}
+							}
+						}
+					}
+				}
+
+				if (posFe == -1) {
+					cleargroup = true;
+				}
+				else {
+					if ((theoreticalpeaks[posFe].matched > 0) && (theoreticalpeaks[maximumintensityid].matched > 0)) {
+						if (maximumexperimentalintensity >= parameters->minimumrelativeintensitythreshold) {
+							if (theoreticalpeaks[posFe].relativeintensity*maximumexperimentalintensity / 100.0 >= parameters->minimumrelativeintensitythreshold) {
+								if (experimentalpeaks[theoreticalpeaks[posFe].matchedid].relativeintensity > 0.1 * maximumexperimentalintensity) {
+									cleargroup = true;
+								}
+							}
+							else {
+								cleargroup = true;
+							}
+						}
+					}
+				}
+			}
+
+			if (parameters->fwhm <= fwhmthreshold) {
+
+				if (hasS) {
+					if (theoreticalpeaks[maximumintensityid].matched > 0) {
+						if (maximumexperimentalintensity >= parameters->minimumrelativeintensitythreshold) {
+							for (int j = start; j <= stop; j++) {
+								if (theoreticalpeaks[j].matched > 0) {
+									mzdiff = fabs(uncharge(theoreticalpeaks[j].mzratio, theoreticalpeaks[j].charge) - uncharge(theoreticalpeaks[maximumintensityid].mzratio, theoreticalpeaks[maximumintensityid].charge) - S34 + S32);
+									if (mzdiff < 0.1) {
+										if (parameters->peakidtodesc[theoreticalpeaks[j].descriptionid].find("\\[") == string::npos) {
+											if (parameters->peakidtodesc[theoreticalpeaks[j].descriptionid].find(" 34S ") != string::npos) {
+												posS = j;
+												break;
+											}
+										}
+									}
+								}
+							}
+						}
+					}
+
+					if (posS == -1) {
+						cleargroup = true;
+					}
+					else {
+						if ((theoreticalpeaks[posS].matched > 0) && (theoreticalpeaks[maximumintensityid].matched > 0)) {
+							if (maximumexperimentalintensity >= parameters->minimumrelativeintensitythreshold) {
+								if (theoreticalpeaks[posS].relativeintensity*maximumexperimentalintensity / 100.0 >= parameters->minimumrelativeintensitythreshold) {
+									if (experimentalpeaks[theoreticalpeaks[posS].matchedid].relativeintensity > 0.1 * maximumexperimentalintensity) {
+										cleargroup = true;
+									}
+								}
+								else {
+									cleargroup = true;
+								}
+							}
+						}
+					}
+				}
+
+				if (hasK) {
+					if (theoreticalpeaks[maximumintensityid].matched > 0) {
+						if (maximumexperimentalintensity >= parameters->minimumrelativeintensitythreshold) {
+							for (int j = start; j <= stop; j++) {
+								if (theoreticalpeaks[j].matched > 0) {
+									mzdiff = fabs(uncharge(theoreticalpeaks[j].mzratio, theoreticalpeaks[j].charge) - uncharge(theoreticalpeaks[maximumintensityid].mzratio, theoreticalpeaks[maximumintensityid].charge) - K41 + K39);
+									if (mzdiff < 0.1) {
+										if (parameters->peakidtodesc[theoreticalpeaks[j].descriptionid].find("\\[") == string::npos) {
+											if (parameters->peakidtodesc[theoreticalpeaks[j].descriptionid].find(" 41K ") != string::npos) {
+												posK = j;
+												break;
+											}
+										}
+									}
+								}
+							}
+						}
+					}
+
+					if (posK == -1) {
+						cleargroup = true;
+					}
+					else {
+						if ((theoreticalpeaks[posK].matched > 0) && (theoreticalpeaks[maximumintensityid].matched > 0)) {
+							if (maximumexperimentalintensity >= parameters->minimumrelativeintensitythreshold) {
+								if (theoreticalpeaks[posK].relativeintensity*maximumexperimentalintensity / 100.0 >= parameters->minimumrelativeintensitythreshold) {
+									if (experimentalpeaks[theoreticalpeaks[posK].matchedid].relativeintensity > 0.1 * maximumexperimentalintensity) {
+										cleargroup = true;
+									}
+								}
+								else {
+									cleargroup = true;
+								}
+							}
+						}
+					}
+				}
+
+			}
+
+			if (cleargroup) {
+				for (int j = start; j <= stop; j++) {
+					if (theoreticalpeaks[j].matched > 0) {
+						experimentalmatches[theoreticalpeaks[j].matchedid].erase(experimentalmatches[theoreticalpeaks[j].matchedid].find(j));
+						experimentalpeaks[theoreticalpeaks[j].matchedid].matched--;
+
+						theoreticalpeaks[j].matched--;
+						theoreticalpeaks[j].matchedid = -1;
+					}
+				}
+			}
+			
+			groupid = theoreticalpeaks[i].groupid;
+			start = i;
+			stop = i;
+			maximumintensityid = i;
+			maximumintensity = theoreticalpeaks[i].relativeintensity;
+			cleargroup = false;
+
+			hasS = false;
+			hasK = false;
+			hasFe = false;
+			
+			posS = -1;
+			posK = -1;
+			posFe = -1;
+
+			if (theoreticalpeaks[i].matched) {
+				maximumexperimentalintensity = experimentalpeaks[theoreticalpeaks[i].matchedid].relativeintensity;
+			}
+
+			langle = (int)parameters->peakidtodesc[theoreticalpeaks[start].descriptionid].rfind('(');
+			rangle = (int)parameters->peakidtodesc[theoreticalpeaks[start].descriptionid].rfind(')');
+			if ((langle != string::npos) && (rangle != string::npos)) {
+				subdesc = parameters->peakidtodesc[theoreticalpeaks[start].descriptionid].substr(langle + 1, rangle - langle - 1);
+				if (subdesc.find("Fe") != string::npos) {
+					hasFe = true;
+				}
+				if (parameters->fwhm <= fwhmthreshold) {
+					if (subdesc.find("S") != string::npos) {
+						hasS = true;
+					}
+					if (subdesc.find("K") != string::npos) {
+						hasK = true;
+					}
+				}
+			}
+			
+			/*
+			if (parameters->fwhm <= fwhmthreshold) {
+				langle = (int)parameters->peakidtodesc[theoreticalpeaks[start].descriptionid].rfind('(');
+				rangle = (int)parameters->peakidtodesc[theoreticalpeaks[start].descriptionid].rfind(')');
+				if ((langle != string::npos) && (rangle != string::npos)) {
+					subdesc = parameters->peakidtodesc[theoreticalpeaks[start].descriptionid].substr(langle + 1, rangle - langle - 1);
+					if (subdesc.find("Fe") != string::npos) {
+						hasFe = true;
+					}
+					if (subdesc.find("S") != string::npos) {
+						hasS = true;
+					}
+					if (subdesc.find("K") != string::npos) {
+						hasK = true;
+					}
+				}
+			}
+			else {
+				if ((theoreticalpeaks[start].iontype == ms_MFe2H)
+					|| (theoreticalpeaks[start].iontype == ms_MFe3HNa)
+					|| (theoreticalpeaks[start].iontype == ms_MFe3HK)
+					|| (theoreticalpeaks[start].iontype == ms_2MFe2H)
+					|| (theoreticalpeaks[start].iontype == ms_2MFe3HNa)
+					|| (theoreticalpeaks[start].iontype == ms_2MFe3HK)
+					|| (theoreticalpeaks[start].iontype == ms_3MFe2H)
+					|| (theoreticalpeaks[start].iontype == ms_3MFe3HNa)
+					|| (theoreticalpeaks[start].iontype == ms_3MFe3HK)
+					//|| (theoreticalpeaks[start].iontype == ms_3M2Fe5H) 
+					//|| (theoreticalpeaks[start].iontype == ms_3M2Fe6HNa) 
+					//|| (theoreticalpeaks[start].iontype == ms_3M2Fe6HK)
+					|| (theoreticalpeaks[start].iontype == ms_MFe4H)
+					|| (theoreticalpeaks[start].iontype == ms_2MFe4H)
+					|| (theoreticalpeaks[start].iontype == ms_3MFe4H)
+					//|| (theoreticalpeaks[start].iontype == ms_3M2Fe7H)
+					) {
+					hasFe = true;
+				}
+			}
+			*/
+
+		}
+
+	}
+
+}
+
+
+void cTheoreticalSpectrum::removeUnmatchedPatternsByIntensityRatio(cPeaksList& theoreticalpeaks, int theoreticalpeaksrealsize, cPeaksList& experimentalpeaks) {
+	if (theoreticalpeaksrealsize == 0) {
+		return;
+	}
+
+	int groupid = theoreticalpeaks[0].groupid;
+	int start = 0;
+	int stop = 0;
+	int maximumintensityid = 0;
+	double maximumintensity = theoreticalpeaks[0].relativeintensity;
+	//int minimummatchedintensityid = 0;
+	double minimummatchedintensity = DBL_MAX;
+	bool cleargroup = false;
+
+	double maximumexperimentalintensity;
+	if (theoreticalpeaks[maximumintensityid].matched) {
+		maximumexperimentalintensity = experimentalpeaks[theoreticalpeaks[maximumintensityid].matchedid].relativeintensity;
+	}
+
+	double thratio, expratio;
+
+	for (int i = 0; i < theoreticalpeaksrealsize; i++) {
+		if (groupid == theoreticalpeaks[i].groupid) {
+			if (theoreticalpeaks[i].relativeintensity > maximumintensity) {
+				maximumintensityid = i;
+				maximumintensity = theoreticalpeaks[i].relativeintensity;
+				if (theoreticalpeaks[i].matched) {
+					maximumexperimentalintensity = experimentalpeaks[theoreticalpeaks[i].matchedid].relativeintensity;
+				}
+			}
+
+			stop = i;
+		}
+
+		if ((groupid != theoreticalpeaks[i].groupid) || (i == theoreticalpeaksrealsize - 1)) {
+
+			if (theoreticalpeaks[maximumintensityid].matched > 0) {
+				if (maximumexperimentalintensity >= parameters->minimumrelativeintensitythreshold) {
+					for (int j = start; j <= stop; j++) {
+						if ((theoreticalpeaks[j].matched > 0)
+							&& (theoreticalpeaks[j].relativeintensity*maximumexperimentalintensity / 100.0 >= parameters->minimumrelativeintensitythreshold)
+							&& (theoreticalpeaks[j].relativeintensity < minimummatchedintensity)) {
+							//minimummatchedintensityid = j;
+							minimummatchedintensity = theoreticalpeaks[j].relativeintensity;
+						}
+					}
+
+					for (int j = start; j <= stop; j++) {
+						if (j == maximumintensityid) {
+							continue;
+						}
+
+						if (theoreticalpeaks[j].matched > 0) {
+							if (theoreticalpeaks[j].relativeintensity*maximumexperimentalintensity / 100.0 >= parameters->minimumrelativeintensitythreshold) {
+								thratio = theoreticalpeaks[j].relativeintensity / theoreticalpeaks[maximumintensityid].relativeintensity;
+								expratio = experimentalpeaks[theoreticalpeaks[j].matchedid].relativeintensity / experimentalpeaks[theoreticalpeaks[maximumintensityid].matchedid].relativeintensity;
+
+								if (fabs(thratio - expratio) * 100.0 > parameters->intensitytolerance) {
+									cleargroup = true;
+									break;
+								}
+							}
+						}
+						else {
+							if ((parameters->fwhm >= 0.01) && (theoreticalpeaks[j].relativeintensity > minimummatchedintensity)) {
+								cleargroup = true;
+								break;
+							}
+						}
+					}
+				}
+				else {
+					cleargroup = true;
+				}
+			}
+			else {
+				cleargroup = true;
+			}
+
+			if (cleargroup) {
+				for (int j = start; j <= stop; j++) {
+					if (theoreticalpeaks[j].matched > 0) {
+						experimentalmatches[theoreticalpeaks[j].matchedid].erase(experimentalmatches[theoreticalpeaks[j].matchedid].find(j));
+						experimentalpeaks[theoreticalpeaks[j].matchedid].matched--;
+
+						theoreticalpeaks[j].matched--;
+						theoreticalpeaks[j].matchedid = -1;
+					}
+				}
+			}
+
+			groupid = theoreticalpeaks[i].groupid;
+			start = i;
+			stop = i;
+			maximumintensityid = i;
+			maximumintensity = theoreticalpeaks[i].relativeintensity;
+			//minimummatchedintensityid = i;
+			minimummatchedintensity = DBL_MAX;
+			cleargroup = false;
+			if (theoreticalpeaks[i].matched) {
+				maximumexperimentalintensity = experimentalpeaks[theoreticalpeaks[i].matchedid].relativeintensity;
+			}
+		}
+	}
+}
+
+
+void cTheoreticalSpectrum::removeUnmatchedPatternsByMZDifference(cPeaksList& theoreticalpeaks, int theoreticalpeaksrealsize, cPeaksList& experimentalpeaks) {
+	if (theoreticalpeaksrealsize == 0) {
+		return;
+	}
+
+	int groupid = theoreticalpeaks[0].groupid;
+	int start = 0;
+	int stop = 0;
+	int maximumintensityid = 0;
+	double maximumintensity = theoreticalpeaks[0].relativeintensity;
+	bool cleargroup = false;
+
+	double maximumexperimentalintensity;
+	if (theoreticalpeaks[maximumintensityid].matched) {
+		maximumexperimentalintensity = experimentalpeaks[theoreticalpeaks[maximumintensityid].matchedid].relativeintensity;
+	}
+
+	double thdiff, expdiff;
+
+	for (int i = 0; i < theoreticalpeaksrealsize; i++) {
+		if (groupid == theoreticalpeaks[i].groupid) {
+			if (theoreticalpeaks[i].relativeintensity > maximumintensity) {
+				maximumintensityid = i;
+				maximumintensity = theoreticalpeaks[i].relativeintensity;
+				if (theoreticalpeaks[i].matched) {
+					maximumexperimentalintensity = experimentalpeaks[theoreticalpeaks[i].matchedid].relativeintensity;
+				}
+			}
+
+			stop = i;
+		}
+
+		if ((groupid != theoreticalpeaks[i].groupid) || (i == theoreticalpeaksrealsize - 1)) {
+
+			if (theoreticalpeaks[maximumintensityid].matched > 0) {
+				if (maximumexperimentalintensity >= parameters->minimumrelativeintensitythreshold) {
+					for (int j = start; j <= stop; j++) {
+						if (j == maximumintensityid) {
+							continue;
+						}
+
+						if (theoreticalpeaks[j].matched > 0) {
+							if (theoreticalpeaks[j].relativeintensity*maximumexperimentalintensity / 100.0 >= parameters->minimumrelativeintensitythreshold) {
+								thdiff = fabs(theoreticalpeaks[maximumintensityid].mzratio - theoreticalpeaks[j].mzratio);
+								expdiff = fabs(experimentalpeaks[theoreticalpeaks[maximumintensityid].matchedid].mzratio - experimentalpeaks[theoreticalpeaks[j].matchedid].mzratio);
+
+								if (fabs(thdiff - expdiff) / theoreticalpeaks[maximumintensityid].mzratio * 1000000.0 > parameters->mzdifftolerance) {
+									cleargroup = true;
+									break;
+								}
+							}
+						}
+					}
+				}
+				else {
+					cleargroup = true;
+				}
+			}
+			else {
+				cleargroup = true;
+			}
+
+			if (cleargroup) {
+				for (int j = start; j <= stop; j++) {
+					if (theoreticalpeaks[j].matched > 0) {
+						experimentalmatches[theoreticalpeaks[j].matchedid].erase(experimentalmatches[theoreticalpeaks[j].matchedid].find(j));
+						experimentalpeaks[theoreticalpeaks[j].matchedid].matched--;
+
+						theoreticalpeaks[j].matched--;
+						theoreticalpeaks[j].matchedid = -1;
+					}
+				}
+			}
+
+			groupid = theoreticalpeaks[i].groupid;
+			start = i;
+			stop = i;
+			maximumintensityid = i;
+			maximumintensity = theoreticalpeaks[i].relativeintensity;
+			cleargroup = false;
+			if (theoreticalpeaks[i].matched) {
+				maximumexperimentalintensity = experimentalpeaks[theoreticalpeaks[i].matchedid].relativeintensity;
 			}
 		}
 	}
@@ -1770,7 +2683,7 @@ void cTheoreticalSpectrum::clear(bool clearpeaklist) {
 	coveragebyseries = "";
 	valid = false;
 	sumofrelativeintensities = 0;
-	visualcoverage.clear();
+	rotationslabels.clear();
 	validposition = -1;
 	reversevalidposition = -1;
 	
@@ -1873,7 +2786,7 @@ int cTheoreticalSpectrum::compareBranched(cPeaksList& sortedpeaklist, cBricksDat
 
 
 	// coverage of series
-	vector<map<eFragmentIonType, map<int, vector<int> > > > series;
+	/*vector<map<eFragmentIonType, map<int, vector<int> > > > series;
 	series.resize(trotations.size());
 	for (int i = 0; i < (int)series.size(); i++) {
 
@@ -1895,12 +2808,12 @@ int cTheoreticalSpectrum::compareBranched(cPeaksList& sortedpeaklist, cBricksDat
 	}
 	
 	for (int i = 0; i < theoreticalpeaksrealsize; i++) {
-		if (!theoreticalpeaks[i].isotope && (theoreticalpeaks[i].matched > 0) && (theoreticalpeaks[i].rotationid >= 0) 
+		if (!theoreticalpeaks[i].isotope && (theoreticalpeaks[i].matched > 0) && (theoreticalpeaks[i].rotationid >= 0) && (theoreticalpeaks[i].seriesid >= 0)
 			&& (series[theoreticalpeaks[i].rotationid].count(theoreticalpeaks[i].iontype) == 1)
 			&& (series[theoreticalpeaks[i].rotationid][theoreticalpeaks[i].iontype].count(theoreticalpeaks[i].neutrallosstype) == 1)) {
 			series[theoreticalpeaks[i].rotationid][theoreticalpeaks[i].iontype][theoreticalpeaks[i].neutrallosstype][theoreticalpeaks[i].seriesid]++;
 		}
-	}
+	}*/
 	
 
 	// peak hits without parents are removed
@@ -1941,16 +2854,15 @@ int cTheoreticalSpectrum::compareBranched(cPeaksList& sortedpeaklist, cBricksDat
 			normalizeTheoreticalIntensities(theoreticalpeaks, theoreticalpeaksrealsize);
 		}
 
-		visualcoverage.clear();
-		visualSeries tempseries;
-		bool reportrow;
-
 		coveragebyseries = "Linearized sequences:<br/>";
 		for (int i = 0; i < (int)trotations.size(); i++) {
 			coveragebyseries += to_string(i + 1) + " ~ " + bricksdatabasewithcombinations.getAcronymNameOfTPeptide(trotations[i].tcomposition, false) + "<br/>";
 		}
 		coveragebyseries += "<br/>";
 
+		/*matchedSeries tempseries;
+		bool reportrow;
+
 		if (parameters->ionsfortheoreticalspectra.size() > 0) {
 			coveragebyseries += "Series of matched peaks:";
 			coveragebyseries += "<table cellpadding=\"0\" cellspacing=\"0\" border=\"0\" style=\"font-family:'Courier';font-size:9pt\"><tr><td></td>";
@@ -1987,13 +2899,12 @@ int cTheoreticalSpectrum::compareBranched(cPeaksList& sortedpeaklist, cBricksDat
 						if (reportrow) {
 							coveragebyseries += "</tr>";
 						}
-						visualcoverage.push_back(tempseries);
 					}
 				}
 				coveragebyseries += "<tr><td colspan=\"" + to_string((int)series[0][parameters->ionsfortheoreticalspectra[0]][-1].size()) + "\">&nbsp;</td></tr>";
 			}
 			coveragebyseries += "</table>";
-		}
+		}*/
 
 	}
 
@@ -2071,7 +2982,7 @@ int cTheoreticalSpectrum::compareLinear(cPeaksList& sortedpeaklist, cBricksDatab
 
 
 	// coverage of series
-	map<eFragmentIonType, map<int, vector<int> > > series;
+	/*map<eFragmentIonType, map<int, vector<int> > > series;
 	for (int i = 0; i < (int)parameters->ionsfortheoreticalspectra.size(); i++) {
 
 		for (int j = -1; j < (int)parameters->neutrallossesfortheoreticalspectra.size(); j++) {
@@ -2088,12 +2999,12 @@ int cTheoreticalSpectrum::compareLinear(cPeaksList& sortedpeaklist, cBricksDatab
 	}
 
 	for (int i = 0; i < theoreticalpeaksrealsize; i++) {
-		if (!theoreticalpeaks[i].isotope && (theoreticalpeaks[i].matched > 0) 
+		if (!theoreticalpeaks[i].isotope && (theoreticalpeaks[i].matched > 0) && (theoreticalpeaks[i].seriesid >= 0)
 			&& (series.count(theoreticalpeaks[i].iontype) == 1) 
 			&& (series[theoreticalpeaks[i].iontype].count(theoreticalpeaks[i].neutrallosstype) == 1)) {
 			series[theoreticalpeaks[i].iontype][theoreticalpeaks[i].neutrallosstype][theoreticalpeaks[i].seriesid]++;
 		}
-	}
+	}*/
 	
 
 	// peak hits without parents are removed
@@ -2132,8 +3043,7 @@ int cTheoreticalSpectrum::compareLinear(cPeaksList& sortedpeaklist, cBricksDatab
 			normalizeTheoreticalIntensities(theoreticalpeaks, theoreticalpeaksrealsize);
 		}
 
-		visualcoverage.clear();
-		visualSeries tempseries;
+		/*matchedSeries tempseries;
 		bool reportrow;
 
 		if (parameters->ionsfortheoreticalspectra.size() > 0) {
@@ -2170,11 +3080,10 @@ int cTheoreticalSpectrum::compareLinear(cPeaksList& sortedpeaklist, cBricksDatab
 					if (reportrow) {
 						coveragebyseries += "</tr>";
 					}
-					visualcoverage.push_back(tempseries);
 				}
 			}
 			coveragebyseries += "</table>";
-		}
+		}*/
 
 	}
 
@@ -2310,7 +3219,7 @@ int cTheoreticalSpectrum::compareCyclic(cPeaksList& sortedpeaklist, cBricksDatab
 
 
 	// coverage of series
-	vector<map<eFragmentIonType, map<int, vector<int> > > > series;
+	/*vector<map<eFragmentIonType, map<int, vector<int> > > > series;
 	series.resize(rotations.size());
 	for (int i = 0; i < (int)series.size(); i++) {
 
@@ -2332,12 +3241,12 @@ int cTheoreticalSpectrum::compareCyclic(cPeaksList& sortedpeaklist, cBricksDatab
 	}
 
 	for (int i = 0; i < theoreticalpeaksrealsize; i++) {
-		if (!theoreticalpeaks[i].isotope && (theoreticalpeaks[i].matched > 0) && (theoreticalpeaks[i].rotationid >= 0) 
+		if (!theoreticalpeaks[i].isotope && (theoreticalpeaks[i].matched > 0) && (theoreticalpeaks[i].rotationid >= 0) && (theoreticalpeaks[i].seriesid >= 0)
 			&& (series[theoreticalpeaks[i].rotationid].count(theoreticalpeaks[i].iontype) == 1)
 			&& (series[theoreticalpeaks[i].rotationid][theoreticalpeaks[i].iontype].count(theoreticalpeaks[i].neutrallosstype) == 1)) {
 			series[theoreticalpeaks[i].rotationid][theoreticalpeaks[i].iontype][theoreticalpeaks[i].neutrallosstype][theoreticalpeaks[i].seriesid]++;
 		}
-	}
+	}*/
 
 
 	// peak hits without parents are removed
@@ -2433,19 +3342,23 @@ int cTheoreticalSpectrum::compareCyclic(cPeaksList& sortedpeaklist, cBricksDatab
 			normalizeTheoreticalIntensities(theoreticalpeaks, theoreticalpeaksrealsize);
 		}
 
-		visualcoverage.clear();
-		visualSeries tempseries;
-		bool reportrow;
+		string rotationlabel;
+		rotationslabels.clear();
 
 		coveragebyseries = "Linearized sequences from all ring break up points:<br/>";
 		for (int i = 0; i < (int)rotations.size(); i++) {
 			if (i == r) {
 				coveragebyseries += "<br/>";
 			}
-			coveragebyseries += to_string(splittingsites[i].first + 1) + "-" + to_string(splittingsites[i].second + 1) + " " + bricksdatabasewithcombinations.getAcronymName(rotations[i], false) + "<br/>";
+			rotationlabel = to_string(splittingsites[i].first + 1) + "-" + to_string(splittingsites[i].second + 1);
+			rotationslabels.push_back(rotationlabel);
+			coveragebyseries += rotationlabel + " " + bricksdatabasewithcombinations.getAcronymName(rotations[i], false) + "<br/>";
 		}
 		coveragebyseries += "<br/>";
 
+		/*matchedSeries tempseries;
+		bool reportrow;
+
 		if (parameters->ionsfortheoreticalspectra.size() > 0) {
 			coveragebyseries += "Series of matched peaks:";
 			coveragebyseries += "<table cellpadding=\"0\" cellspacing=\"0\" border=\"0\" style=\"font-family:'Courier';font-size:9pt\"><tr><td></td>";
@@ -2482,13 +3395,12 @@ int cTheoreticalSpectrum::compareCyclic(cPeaksList& sortedpeaklist, cBricksDatab
 						if (reportrow) {
 							coveragebyseries += "</tr>";
 						}
-						visualcoverage.push_back(tempseries);
 					}
 				}
 				coveragebyseries += "<tr><td colspan=\"" + to_string((int)series[0][parameters->ionsfortheoreticalspectra[0]][-1].size()) + "\">&nbsp;</td></tr>";
 			}
 			coveragebyseries += "</table>";
-		}
+		}*/
 
 	}
 		
@@ -2653,7 +3565,7 @@ int cTheoreticalSpectrum::compareBranchCyclic(cPeaksList& sortedpeaklist, cBrick
 
 
 	// coverage of series
-	vector<vector<map<eFragmentIonType, map<int, vector<int> > > > > series;
+	/*vector<vector<map<eFragmentIonType, map<int, vector<int> > > > > series;
 	series.resize(branchcyclicrotations.size());
 	for (int i = 0; i < (int)branchcyclicrotations.size(); i++) {
 		series[i].resize(6);
@@ -2679,7 +3591,7 @@ int cTheoreticalSpectrum::compareBranchCyclic(cPeaksList& sortedpeaklist, cBrick
 		}
 	
 		for (int j = 0; j < theoreticalpeaksrealsize; j++) {
-			if (!theoreticalpeaks[j].isotope && (theoreticalpeaks[j].matched > 0) && (theoreticalpeaks[j].rotationid >= 0) 
+			if (!theoreticalpeaks[j].isotope && (theoreticalpeaks[j].matched > 0) && (theoreticalpeaks[j].rotationid >= 0) && (theoreticalpeaks[j].seriesid >= 0)
 				&& (series[i][theoreticalpeaks[j].rotationid % 6].count(theoreticalpeaks[j].iontype) == 1)
 				&& (series[i][theoreticalpeaks[j].rotationid % 6][theoreticalpeaks[j].iontype].count(theoreticalpeaks[j].neutrallosstype) == 1)) {
 				if (i == theoreticalpeaks[j].rotationid / 6) {
@@ -2687,7 +3599,7 @@ int cTheoreticalSpectrum::compareBranchCyclic(cPeaksList& sortedpeaklist, cBrick
 				}
 			}
 		}
-	}
+	}*/
 
 
 	// peak hits without parents are removed
@@ -2730,14 +3642,15 @@ int cTheoreticalSpectrum::compareBranchCyclic(cPeaksList& sortedpeaklist, cBrick
 			normalizeTheoreticalIntensities(theoreticalpeaks, theoreticalpeaksrealsize);
 		}
 
-		visualcoverage.clear();
-		visualSeries tempseries;
-		bool reportrow;
+		string rotationlabel;
+		rotationslabels.clear();
 
 		coveragebyseries = "Linearized sequences from all ring break up points:<br/>";
 		for (int i = 0; i < (int)branchcyclicrotations.size(); i++) {
+			rotationlabel = to_string(splittingsites[i].first + 1) + "-" + to_string(splittingsites[i].second + 1);
+			rotationslabels.push_back(rotationlabel);
 			for (int j = 0; j < (int)trotationsofbranchcyclicrotations[i].size(); j++) {
-				coveragebyseries += to_string(splittingsites[i].first + 1) + "-" + to_string(splittingsites[i].second + 1) + "_";
+				coveragebyseries += rotationlabel  + "_";
 				coveragebyseries += to_string(j + 1) + " ~ ";
 				coveragebyseries += bricksdatabasewithcombinations.getAcronymNameOfTPeptide(trotationsofbranchcyclicrotations[i][j].tcomposition, false);
 				coveragebyseries += "<br/>";
@@ -2745,6 +3658,9 @@ int cTheoreticalSpectrum::compareBranchCyclic(cPeaksList& sortedpeaklist, cBrick
 			coveragebyseries += "<br/>";
 		}
 
+		/*matchedSeries tempseries;
+		bool reportrow;
+
 		if (parameters->ionsfortheoreticalspectra.size() > 0) {
 			coveragebyseries += "Series of matched peaks:";
 			coveragebyseries += "<table cellpadding=\"0\" cellspacing=\"0\" border=\"0\" style=\"font-family:'Courier';font-size:9pt\"><tr><td></td>";
@@ -2783,14 +3699,13 @@ int cTheoreticalSpectrum::compareBranchCyclic(cPeaksList& sortedpeaklist, cBrick
 							if (reportrow) {
 								coveragebyseries += "</tr>";
 							}
-							visualcoverage.push_back(tempseries);
 						}
 					}
 					coveragebyseries += "<tr><td colspan=\"" + to_string((int)series[0][0][parameters->ionsfortheoreticalspectra[0]][-1].size()) + "\">&nbsp;</td></tr>";
 				}
 			}
 			coveragebyseries += "</table>";
-		}
+		}*/
 
 	}
 
@@ -2898,7 +3813,7 @@ int cTheoreticalSpectrum::compareLinearPolyketide(cPeaksList& sortedpeaklist, cB
 
 
 	// coverage of series
-	map<eFragmentIonType, map<int, vector<int> > > series;
+	/*map<eFragmentIonType, map<int, vector<int> > > series;
 	for (int i = 0; i < (int)parameters->ionsfortheoreticalspectra.size(); i++) {
 
 		for (int j = -1; j < (int)parameters->neutrallossesfortheoreticalspectra.size(); j++) {
@@ -2915,12 +3830,12 @@ int cTheoreticalSpectrum::compareLinearPolyketide(cPeaksList& sortedpeaklist, cB
 	}
 
 	for (int i = 0; i < theoreticalpeaksrealsize; i++) {
-		if (!theoreticalpeaks[i].isotope && (theoreticalpeaks[i].matched > 0)
+		if (!theoreticalpeaks[i].isotope && (theoreticalpeaks[i].matched > 0) && (theoreticalpeaks[i].seriesid >= 0)
 			&& (series.count(theoreticalpeaks[i].iontype) == 1)
 			&& (series[theoreticalpeaks[i].iontype].count(theoreticalpeaks[i].neutrallosstype) == 1)) {
 			series[theoreticalpeaks[i].iontype][theoreticalpeaks[i].neutrallosstype][theoreticalpeaks[i].seriesid]++;
 		}
-	}
+	}*/
 	
 	
 	// peak hits without parents are removed
@@ -2959,8 +3874,7 @@ int cTheoreticalSpectrum::compareLinearPolyketide(cPeaksList& sortedpeaklist, cB
 			normalizeTheoreticalIntensities(theoreticalpeaks, theoreticalpeaksrealsize);
 		}
 
-		visualcoverage.clear();
-		visualSeries tempseries;
+		/*matchedSeries tempseries;
 		bool reportrow;
 
 		if (parameters->ionsfortheoreticalspectra.size() > 0) {
@@ -2997,11 +3911,10 @@ int cTheoreticalSpectrum::compareLinearPolyketide(cPeaksList& sortedpeaklist, cB
 					if (reportrow) {
 						coveragebyseries += "</tr>";
 					}
-					visualcoverage.push_back(tempseries);
 				}
 			}
 			coveragebyseries += "</table>";
-		}
+		}*/
 
 	}
 
@@ -3023,7 +3936,54 @@ int cTheoreticalSpectrum::compareCyclicPolyketide(cPeaksList& sortedpeaklist, cB
 }
 
 
-void cTheoreticalSpectrum::generateMSSpectrum(bool writedescription) {
+int cTheoreticalSpectrum::compareOther(cPeaksList& sortedpeaklist, bool writedescription, cPeaksList& unmatchedpeaksinmatchedpatterns, unordered_map<string, int>* isotopeformuladesctoid) {
+
+	int theoreticalpeaksrealsize = 0;
+
+	// initialize the experimental peaklist
+	experimentalpeaks = sortedpeaklist;
+
+	generatePrecursorIonForOther(theoreticalpeaksrealsize, writedescription);
+
+	if (parameters->generateisotopepattern) {
+		generateFragmentIsotopePatterns(theoreticalpeaksrealsize, writedescription, isotopeformuladesctoid);
+	}
+
+	// search the theoretical peaks in the experimental peak list
+	experimentalmatches.clear();
+	searchForPeakPairs(theoreticalpeaks, theoreticalpeaksrealsize, experimentalpeaks, parameters->fragmentmasserrortolerance);
+
+	if (parameters->generateisotopepattern) {
+		removeUnmatchedIsotopePatterns(theoreticalpeaks, theoreticalpeaksrealsize, experimentalpeaks, unmatchedpeaksinmatchedpatterns, writedescription && !parameters->reportunmatchedtheoreticalpeaks);
+	}
+
+	if (!parameters->generateisotopepattern) {
+		removeUnmatchedMetalIsotopes(theoreticalpeaks, theoreticalpeaksrealsize, experimentalpeaks);
+	}
+
+	fillExperimentalAnnotationsAndRemoveUnmatchedTheoreticalPeaks(theoreticalpeaksrealsize, other, unmatchedpeaksinmatchedpatterns, parameters->reportunmatchedtheoreticalpeaks, writedescription);
+
+	if (writedescription) {
+
+		theoreticalpeaks.fillOrderIDs();
+
+		if (parameters->generateisotopepattern) {
+			if (!parameters->reportunmatchedtheoreticalpeaks) {
+				theoreticalpeaks.sortbyGroupId();
+			}
+			normalizeTheoreticalIntensities(theoreticalpeaks, theoreticalpeaksrealsize);
+		}
+
+	}
+
+	computeStatistics(writedescription);
+
+	return theoreticalpeaksrealsize;
+
+}
+
+
+void cTheoreticalSpectrum::generateMSSpectrum(bool& terminatecomputation, bool writedescription) {
 	cPeak peak;
 	cSummaryFormula formula;
 	regex rx;
@@ -3045,6 +4005,12 @@ void cTheoreticalSpectrum::generateMSSpectrum(bool writedescription) {
 	int theoreticalpeaksrealsize = 0;
 	for (int i = 0; i < parameters->sequencedatabase.size(); i++) {
 
+		if (terminatecomputation) {
+			theoreticalpeaks.clear();
+			theoreticalpeaksrealsize = 0;
+			return;
+		}
+
 		peak.clear();
 		peak.compoundid = i;
 		peak.isotope = false;
@@ -3058,6 +4024,10 @@ void cTheoreticalSpectrum::generateMSSpectrum(bool writedescription) {
 
 				for (int m = 0; m < abs(parameters->precursorcharge); m++) {
 
+					peak.iontype = parameters->ionsfortheoreticalspectra[j];
+					peak.neutrallosstype = (k >= 0) ? parameters->neutrallossesfortheoreticalspectra[k] : -1;
+					peak.charge = (parameters->precursorcharge > 0) ? m + 1 : -(m + 1);
+
 					peak.mzratio = (double)parameters->iondefinitions[parameters->ionsfortheoreticalspectra[j]].multiplier*formula.getMass() + parameters->iondefinitions[parameters->ionsfortheoreticalspectra[j]].massdifference;
 					if (parameters->iondefinitions[parameters->ionsfortheoreticalspectra[j]].positive) {
 						peak.mzratio += (double)m*(H - e);
@@ -3100,7 +4070,7 @@ void cTheoreticalSpectrum::generateMSSpectrum(bool writedescription) {
 }
 
 
-void cTheoreticalSpectrum::generateFineMSSpectrum() {
+void cTheoreticalSpectrum::generateFineMSSpectrum(bool& terminatecomputation) {
 	cSummaryFormula formula;
 	string proton = "H+";
 	string description;
@@ -3118,6 +4088,11 @@ void cTheoreticalSpectrum::generateFineMSSpectrum() {
 	sequence.setDecoy(true);
 
 	for (int i = 0; i < seqdbsize; i++) {
+		if (terminatecomputation) {
+			parameters->sequencedatabase.clear();
+			return;
+		}
+
 		summary = parameters->sequencedatabase[i].getSummaryFormula() + "H";
 		sequence.setSummaryFormula(summary);
 		parameters->sequencedatabase.push_back(sequence);
@@ -3125,6 +4100,12 @@ void cTheoreticalSpectrum::generateFineMSSpectrum() {
 
 	for (int i = 0; i < parameters->sequencedatabase.size(); i++) {
 
+		if (terminatecomputation) {
+			theoreticalpeaks.clear();
+			theoreticalpeaksrealsize = 0;
+			return;
+		}
+
 		formula.clear();
 		formula.setFormula(parameters->sequencedatabase[i].getSummaryFormula());
 
@@ -3176,6 +4157,9 @@ void cTheoreticalSpectrum::generateFineMSSpectrum() {
 					cPeaksList isotopepattern = chargedformula.getIsotopePattern(parameters->fwhm, n + 1, parameters->iondefinitions[parameters->ionsfortheoreticalspectra[j]].positive, true);
 					for (int p = 0; p < isotopepattern.size(); p++) {
 						isotopepattern[p].description = description + isotopepattern[p].description + "): ";
+						isotopepattern[p].iontype = parameters->ionsfortheoreticalspectra[j];
+						isotopepattern[p].neutrallosstype = (k >= 0) ? parameters->neutrallossesfortheoreticalspectra[k] : -1;
+						isotopepattern[p].charge = (parameters->precursorcharge > 0) ? n + 1 : -(n + 1);
 						isotopepattern[p].groupid = groupid;
 						isotopepattern[p].compoundid = i;
 						isotopepattern[p].decoy = parameters->sequencedatabase[i].isDecoy();
@@ -3195,7 +4179,51 @@ void cTheoreticalSpectrum::generateFineMSSpectrum() {
 }
 
 
-void cTheoreticalSpectrum::compareMSSpectrum(int id, cTheoreticalSpectrum& tsfull, cPeaksList& unmatchedpeaksinmatchedpatterns) {
+void cTheoreticalSpectrum::getHintsIndex(int id, cTheoreticalSpectrum& tsfull, cPeaksList& unmatchedpeaksinmatchedpatterns, vector< vector<int> >& hintsindex) {
+	experimentalpeaks = parameters->peaklistseries[id];
+
+	cPeaksList* tsfullpeaklist = tsfull.getTheoreticalPeaks();
+
+	experimentalmatches.clear();
+	searchForPeakPairs(*tsfullpeaklist, tsfull.getNumberOfPeaks(), experimentalpeaks, parameters->fragmentmasserrortolerance);
+
+	if (parameters->generateisotopepattern) {
+		if (parameters->minimumpatternsize > 1) {
+			removeUnmatchedPatternsFineSpectra(*tsfullpeaklist, tsfull.getNumberOfPeaks(), experimentalpeaks);
+		}
+		if (parameters->intensitytolerance > 0) {
+			removeUnmatchedPatternsByIntensityRatio(*tsfullpeaklist, tsfull.getNumberOfPeaks(), experimentalpeaks);
+		}
+		if (parameters->mzdifftolerance > 0) {
+			removeUnmatchedPatternsByMZDifference(*tsfullpeaklist, tsfull.getNumberOfPeaks(), experimentalpeaks);
+		}
+	}
+
+	// clear matched isotopes of unmatched monoisotopic peaks
+	unmatchedpeaksinmatchedpatterns.clear();
+	if (parameters->generateisotopepattern) {
+		removeUnmatchedIsotopePatterns(*tsfullpeaklist, tsfull.getNumberOfPeaks(), experimentalpeaks, unmatchedpeaksinmatchedpatterns, false);
+	}
+	else {
+		removeUnmatchedMetalIsotopes(*tsfullpeaklist, tsfull.getNumberOfPeaks(), experimentalpeaks);
+	}
+
+	if (parameters->generateisotopepattern) {
+		removeDecoyPeakMatches(*tsfullpeaklist, tsfull.getNumberOfPeaks(), experimentalpeaks);
+	}
+
+	for (int i = 0; i < (int)experimentalpeaks.size(); i++) {
+		for (auto it = experimentalmatches[i].begin(); it != experimentalmatches[i].end(); ++it) {
+			hintsindex[*it].push_back(id);
+
+			(*tsfullpeaklist)[*it].matched = 0;
+			(*tsfullpeaklist)[*it].matchedid = -1;
+		}
+	}
+}
+
+
+void cTheoreticalSpectrum::compareMSSpectrum(int id, cTheoreticalSpectrum& tsfull, cPeaksList& unmatchedpeaksinmatchedpatterns, vector< vector<int> >& hintsindex) {
 	experimentalpeaks = parameters->peaklistseries[id];
 
 	cPeaksList* tsfullpeaklist = tsfull.getTheoreticalPeaks();
@@ -3203,48 +4231,48 @@ void cTheoreticalSpectrum::compareMSSpectrum(int id, cTheoreticalSpectrum& tsful
 	experimentalmatches.clear();
 	searchForPeakPairs(*tsfullpeaklist, tsfull.getNumberOfPeaks(), experimentalpeaks, parameters->fragmentmasserrortolerance);
 
+	if (parameters->generateisotopepattern) {
+		if (parameters->minimumpatternsize > 1) {
+			removeUnmatchedPatternsFineSpectra(*tsfullpeaklist, tsfull.getNumberOfPeaks(), experimentalpeaks);
+		}
+		if (parameters->intensitytolerance > 0) {
+			removeUnmatchedPatternsByIntensityRatio(*tsfullpeaklist, tsfull.getNumberOfPeaks(), experimentalpeaks);
+		}
+		if (parameters->mzdifftolerance > 0) {
+			removeUnmatchedPatternsByMZDifference(*tsfullpeaklist, tsfull.getNumberOfPeaks(), experimentalpeaks);
+		}
+	}
+
 	bool lcms = (parameters->peaklistseries.size() > 1) && !((parameters->peaklistfileformat == mis) || (parameters->peaklistfileformat == imzML));
 
 	// pre-cleaning (relative intensity threshold, minimumpatternsize)
 	if (parameters->generateisotopepattern) {
-		if (parameters->allionsmustbepresent || (lcms && (parameters->minimumfeaturesize > 1))) {
+		if ((parameters->minimumiontypes > 1) || (lcms && (parameters->minimumfeaturesize > 1))) {
 			removeUnmatchedIsotopePatterns(*tsfullpeaklist, tsfull.getNumberOfPeaks(), experimentalpeaks, unmatchedpeaksinmatchedpatterns, false);
 		}
 	}
 
 	// mark isotopes
 	if (parameters->generateisotopepattern) {
-		if ((parameters->allionsmustbepresent) || (lcms && (parameters->minimumfeaturesize > 1))) {
+		if ((parameters->minimumiontypes > 1) || (lcms && (parameters->minimumfeaturesize > 1))) {
 			tsfullpeaklist->markIsotopes();
 		}
 	}
 
-	// LC-MS data
-	if (lcms) {
-		if (parameters->minimumfeaturesize > 1) {
-			if (parameters->allionsmustbepresent) {
-				removeUnmatchedFeaturesAndCompounds(*tsfullpeaklist, tsfull.getNumberOfPeaks(), experimentalpeaks, id);
-			}
-			else {
-				removeUnmatchedFeatures(*tsfullpeaklist, tsfull.getNumberOfPeaks(), experimentalpeaks, id);
-			}
-		}
-		else {
-			if (parameters->allionsmustbepresent) {
-				removeUnmatchedCompounds(*tsfullpeaklist, tsfull.getNumberOfPeaks(), experimentalpeaks);
-			}
-		}
+	// LC-MS data or MSI data
+	if (lcms || (parameters->peaklistfileformat == mis) || (parameters->peaklistfileformat == imzML)) {
+		removeUnmatchedFeatures(lcms, *tsfullpeaklist, tsfull.getNumberOfPeaks(), experimentalpeaks, hintsindex/*, id*/);
 	}
-	// direct MS or MSI data
+	// direct MS 
 	else {
-		if (parameters->allionsmustbepresent) {
-			removeUnmatchedCompounds(*tsfullpeaklist, tsfull.getNumberOfPeaks(), experimentalpeaks);
+		if (parameters->minimumiontypes > 1) {
+			removeUnmatchedCompounds(*tsfullpeaklist, tsfull.getNumberOfPeaks(), experimentalpeaks, parameters->minimumiontypes);
 		}
 	}
 
 	// clear marks of isotopes
 	if (parameters->generateisotopepattern) {
-		if ((parameters->allionsmustbepresent) || (lcms && (parameters->minimumfeaturesize > 1))) {
+		if ((parameters->minimumiontypes > 1) || (lcms && (parameters->minimumfeaturesize > 1))) {
 			tsfullpeaklist->setIsotopeFlags(false);
 		}
 	}
@@ -3252,7 +4280,6 @@ void cTheoreticalSpectrum::compareMSSpectrum(int id, cTheoreticalSpectrum& tsful
 	// clear matched isotopes of unmatched monoisotopic peaks
 	unmatchedpeaksinmatchedpatterns.clear();
 	if (parameters->generateisotopepattern) {
-		// performs also an additional cleaning of isotopes if removeUnmatchedFeatures is used
 		removeUnmatchedIsotopePatterns(*tsfullpeaklist, tsfull.getNumberOfPeaks(), experimentalpeaks, unmatchedpeaksinmatchedpatterns, true);
 	}
 	else {
@@ -3423,12 +4450,19 @@ double cTheoreticalSpectrum::getRatioOfMatchedPeaks() {
 void cTheoreticalSpectrum::generateNTerminalFragmentIons(int maxcharge, int& peaklistrealsize, vector<int>& intcomposition, eFragmentIonType fragmentiontype, int neutrallosstype, cBricksDatabase& bricksdatabase, bool writedescription, int rotationid, vector<splitSite>& splittingsites, vector<fragmentDescription>& searchedmodifications, ePeptideType peptidetype, bool regularblocksorder, TRotationInfo* trotation, eResidueLossType leftresiduelosstype, bool hasfirstblockartificial) {
 	cPeak peak;
 	map<string, int> atoms;
-	atoms.clear();
-	vector<int> internalcomposition;
 
-	map<string, int> tmpmap;
+	vector<int> currentlosses;
+	vector<double> fragmentlossmass;
+	vector<string> fragmentlosssummary;
+	vector< map<string, int> > fragmentlossmap;
+
 	double tmpmz;
-	int tmprotationid;
+	map<string, int> tmpmap;
+
+	//int tmprotationid;
+	//int tmpseriesid;
+
+	bool skipcommonfragments;
 
 	bool disablesummary = false;
 	if ((parameters->mode == denovoengine) && (parameters->blindedges == 2) && bricksdatabase[intcomposition[0] - 1].isArtificial()) {
@@ -3511,6 +4545,8 @@ void cTheoreticalSpectrum::generateNTerminalFragmentIons(int maxcharge, int& pea
 			disablesummary = true;
 		}
 
+		updateListOfNeutralLosses(bricksdatabase, bricksdatabase[intcomposition[i] - 1], currentlosses, fragmentlossmass, fragmentlosssummary, fragmentlossmap, writedescription, disablesummary);
+
 		if (!disablesummary && (parameters->generateisotopepattern || writedescription)) {
 			mergeMaps(bricksdatabase[intcomposition[i] - 1].getSummaryMap(), atoms);
 		}
@@ -3524,7 +4560,12 @@ void cTheoreticalSpectrum::generateNTerminalFragmentIons(int maxcharge, int& pea
 			}
 
 			if ((i >= trotation->middlebranchstart) && (i < trotation->middlebranchend)) {
-				if (!(parameters->internalfragments && (peptidetype == branchcyclic) && (trotation->id == 0))) {
+				if (parameters->internalfragments) {
+					if (!((peptidetype == branchcyclic) && (trotation->id == 0))) {
+						continue;
+					}
+				}
+				else {
 					continue;
 				}
 			}
@@ -3601,92 +4642,88 @@ void cTheoreticalSpectrum::generateNTerminalFragmentIons(int maxcharge, int& pea
 
 		peak.seriesid = i;
 
-		if (writedescription) {
-
-			peak.description = "";
-			if ((peptidetype == cyclic) || (peptidetype == cyclicpolyketide) || (peptidetype == branched) || (peptidetype == branchcyclic)) {
-				peak.description += prefixstr;
-			}
-			if ((peptidetype == linearpolyketide) || (peptidetype == cyclicpolyketide)) {
-				peak.description += parameters->iondefinitions[fragmentiontype].name.substr(0, 2) + to_string(i + 1);
-				if (parameters->iondefinitions[fragmentiontype].name.size() > 2) {
-					peak.description += parameters->iondefinitions[fragmentiontype].name.substr(2, parameters->iondefinitions[fragmentiontype].name.length() - 2);
-				}
-			}
-			else {
-				peak.description += parameters->iondefinitions[fragmentiontype].name.substr(0, 1) + to_string(i + 1);
-				if (parameters->iondefinitions[fragmentiontype].name.size() > 1) {
-					peak.description += parameters->iondefinitions[fragmentiontype].name.substr(1, parameters->iondefinitions[fragmentiontype].name.length() - 1);
-				}
-			}
-			if (peak.neutrallosstype >= 0) {
-				peak.description += "-" + parameters->neutrallossesdefinitions[peak.neutrallosstype].summary;
-			}
-			addAdductToDescription(peak.description, parameters->metaladducts);
-			peak.description += ": ";
-			for (int j = 0; j <= i; j++) {
-				peak.description += "[" + bricksdatabase[intcomposition[j] - 1].getAcronymsAsString() + "]";
-				if (j < i) {
-					peak.description += '-';
-				}
-			}
-
-		}
-
-		generateChargedFragments(peak, atoms, peaklistrealsize, maxcharge, writedescription, disablesummary);
+		skipcommonfragments = (trotation && (i >= trotation->middlebranchstart) && (i < trotation->middlebranchend) && (peptidetype == branchcyclic) && (trotation->id == 0));
 
-		if (parameters->internalfragments && (peptidetype == branchcyclic) && (trotation->id == 0)) {
-			if ((i >= trotation->middlebranchstart) && (i < trotation->middlebranchend)) {
-				internalcomposition.clear();			
-				for (int j = 0; j <= i; j++) {
-					internalcomposition.push_back(intcomposition[j]);
-				}
+		if (!skipcommonfragments) {
 
+			tmpmz = peak.mzratio;
+			if (!disablesummary && (parameters->generateisotopepattern || writedescription)) {
 				tmpmap = atoms;
-				tmpmz = peak.mzratio;
-				tmprotationid = peak.rotationid;
-				
-				peak.rotationid = -1;
-				peak.seriesid = -1;
-
-				for (int j = trotation->middlebranchend + 1; j < (int)intcomposition.size() - 1; j++) {
-					internalcomposition.push_back(intcomposition[j]);
+			}
 
-					peak.mzratio += bricksdatabase[intcomposition[j] - 1].getMass();
-					if (!disablesummary && (parameters->generateisotopepattern || writedescription)) {
-						mergeMaps(bricksdatabase[intcomposition[j] - 1].getSummaryMap(), tmpmap);
-					}
+			//tmprotationid = peak.rotationid;
+			//tmpseriesid = peak.seriesid;
 
-					if (writedescription) {
-						peak.description = "internal ";
+			for (int j = -1; j < (int)fragmentlossmass.size(); j++) {
 
-						peak.description += parameters->iondefinitions[fragmentiontype].name.substr(0, 1) + to_string((int)internalcomposition.size());
-						//if (parameters->iondefinitions[fragmentiontype].name.size() > 1) {
-						//	peak.description += parameters->iondefinitions[fragmentiontype].name.substr(1, parameters->iondefinitions[fragmentiontype].name.length() - 1);
-						//}
+				if (writedescription) {
 
+					peak.description = "";
+					if ((peptidetype == cyclic) || (peptidetype == cyclicpolyketide) || (peptidetype == branched) || (peptidetype == branchcyclic)) {
+						peak.description += prefixstr;
+					}
+					if ((peptidetype == linearpolyketide) || (peptidetype == cyclicpolyketide)) {
+						peak.description += parameters->iondefinitions[fragmentiontype].name.substr(0, 2) + to_string(i + 1);
+						if (parameters->iondefinitions[fragmentiontype].name.size() > 2) {
+							peak.description += parameters->iondefinitions[fragmentiontype].name.substr(2, parameters->iondefinitions[fragmentiontype].name.length() - 2);
+						}
+					}
+					else {
+						peak.description += parameters->iondefinitions[fragmentiontype].name.substr(0, 1) + to_string(i + 1);
+						if (parameters->iondefinitions[fragmentiontype].name.size() > 1) {
+							peak.description += parameters->iondefinitions[fragmentiontype].name.substr(1, parameters->iondefinitions[fragmentiontype].name.length() - 1);
+						}
+					}
+					if ((peak.neutrallosstype >= 0) || (j >= 0)) {
+						peak.description += " -";
+						if (j >= 0) {
+							peak.description += fragmentlosssummary[j];
+						}
 						if (peak.neutrallosstype >= 0) {
-							peak.description += "-" + parameters->neutrallossesdefinitions[peak.neutrallosstype].summary;
+							peak.description += parameters->neutrallossesdefinitions[peak.neutrallosstype].summary;
+						}
+					}
+					addAdductToDescription(peak.description, parameters->metaladducts);
+					peak.description += ": ";
+					for (int k = 0; k <= i; k++) {
+						peak.description += "[" + bricksdatabase[intcomposition[k] - 1].getAcronymsAsString() + "]";
+						if (k < i) {
+							peak.description += '-';
 						}
+					}
 
-						addAdductToDescription(peak.description, parameters->metaladducts);
-						peak.description += ": ";
+				}
 
-						for (int k = 0; k < (int)internalcomposition.size(); k++) {
-							peak.description += "[" + bricksdatabase[internalcomposition[k] - 1].getAcronymsAsString() + "]";
-							if (k < (int)internalcomposition.size() - 1) {
-								peak.description += '-';
-							}
-						}
+				if (j >= 0) {
+					peak.mzratio += fragmentlossmass[j];
+					if (!disablesummary && (parameters->generateisotopepattern || writedescription)) {
+						mergeMaps(fragmentlossmap[j], tmpmap);
 					}
 
-					generateChargedFragments(peak, tmpmap, peaklistrealsize, maxcharge, writedescription, disablesummary);
+					//peak.rotationid = -1;
+					//peak.seriesid = -1;
+				}
+				else {
+					//peak.rotationid = tmprotationid;
+					//peak.seriesid = tmpseriesid;
 				}
 
+				generateChargedFragments(peak, tmpmap, peaklistrealsize, maxcharge, writedescription, disablesummary);
+
 				peak.mzratio = tmpmz;
-				peak.rotationid = tmprotationid;
+				if (!disablesummary && (parameters->generateisotopepattern || writedescription)) {
+					tmpmap = atoms;
+				}
 
 			}
+
+			//peak.rotationid = tmprotationid;
+			//peak.seriesid = tmpseriesid;
+
+		}
+
+		if (parameters->internalfragments) {
+			generateInternalFragments(bricksdatabase, peak, maxcharge, peaklistrealsize, intcomposition, i, atoms, currentlosses, fragmentiontype, peptidetype, trotation, writedescription, disablesummary);
 		}
 
 	}
@@ -3697,7 +4734,19 @@ void cTheoreticalSpectrum::generateNTerminalFragmentIons(int maxcharge, int& pea
 void cTheoreticalSpectrum::generateCTerminalFragmentIons(int maxcharge, int& peaklistrealsize, vector<int>& intcomposition, eFragmentIonType fragmentiontype, int neutrallosstype, cBricksDatabase& bricksdatabase, bool writedescription, int rotationid, vector<splitSite>& splittingsites, vector<fragmentDescription>& searchedmodifications, ePeptideType peptidetype, bool regularblocksorder, TRotationInfo* trotation, eResidueLossType rightresiduelosstype, bool haslastblockartificial) {
 	cPeak peak;
 	map<string, int> atoms;
-	atoms.clear();
+
+	vector<int> currentlosses;
+	vector<double> fragmentlossmass;
+	vector<string> fragmentlosssummary;
+	vector< map<string, int> > fragmentlossmap;
+
+	double tmpmz;
+	map<string, int> tmpmap;
+
+	//int tmprotationid;
+	//int tmpseriesid;
+
+	bool skipcommonfragments;
 
 	bool disablesummary = false;
 	if ((parameters->mode == denovoengine) && (parameters->blindedges == 2) && bricksdatabase[intcomposition[intcomposition.size() - 1] - 1].isArtificial()) {
@@ -3784,6 +4833,8 @@ void cTheoreticalSpectrum::generateCTerminalFragmentIons(int maxcharge, int& pea
 			disablesummary = true;
 		}
 
+		updateListOfNeutralLosses(bricksdatabase, bricksdatabase[intcomposition[i] - 1], currentlosses, fragmentlossmass, fragmentlosssummary, fragmentlossmap, writedescription, disablesummary);
+
 		if (!disablesummary && (parameters->generateisotopepattern || writedescription)) {
 			mergeMaps(bricksdatabase[intcomposition[i] - 1].getSummaryMap(), atoms);
 		}
@@ -3798,7 +4849,13 @@ void cTheoreticalSpectrum::generateCTerminalFragmentIons(int maxcharge, int& pea
 			}
 
 			if ((i > trotation->middlebranchstart) && (i <= trotation->middlebranchend)) {
-				continue;
+				if (parameters->internalfragments) {
+					// to do where applicable
+					continue;
+				}
+				else {
+					continue;
+				}
 			}
 
 			// redundant short c-term fragments are not generated
@@ -3846,39 +4903,90 @@ void cTheoreticalSpectrum::generateCTerminalFragmentIons(int maxcharge, int& pea
 
 		peak.seriesid = (int)intcomposition.size() - i - 1;
 
-		if (writedescription) {
+		// to do where applicable
+		skipcommonfragments = false;
 
-			peak.description = "";
-			if ((peptidetype == cyclicpolyketide) /* || (peptidetype == cyclic) */ || (peptidetype == branched) || (peptidetype == branchcyclic)) {
-				peak.description += prefixstr;
+		if (!skipcommonfragments) {
+
+			tmpmz = peak.mzratio;
+			if (!disablesummary && (parameters->generateisotopepattern || writedescription)) {
+				tmpmap = atoms;
 			}
-			if ((peptidetype == linearpolyketide) || (peptidetype == cyclicpolyketide)) {
-				peak.description += parameters->iondefinitions[fragmentiontype].name.substr(0, 2) + to_string((int)intcomposition.size() - i);
-				if (parameters->iondefinitions[fragmentiontype].name.size() > 2) {
-					peak.description += parameters->iondefinitions[fragmentiontype].name.substr(2, parameters->iondefinitions[fragmentiontype].name.length() - 2);
+
+			//tmprotationid = peak.rotationid;
+			//tmpseriesid = peak.seriesid;
+
+			for (int j = -1; j < (int)fragmentlossmass.size(); j++) {
+
+				if (writedescription) {
+
+					peak.description = "";
+					if ((peptidetype == cyclicpolyketide) /* || (peptidetype == cyclic) */ || (peptidetype == branched) || (peptidetype == branchcyclic)) {
+						peak.description += prefixstr;
+					}
+					if ((peptidetype == linearpolyketide) || (peptidetype == cyclicpolyketide)) {
+						peak.description += parameters->iondefinitions[fragmentiontype].name.substr(0, 2) + to_string((int)intcomposition.size() - i);
+						if (parameters->iondefinitions[fragmentiontype].name.size() > 2) {
+							peak.description += parameters->iondefinitions[fragmentiontype].name.substr(2, parameters->iondefinitions[fragmentiontype].name.length() - 2);
+						}
+					}
+					else {
+						peak.description += parameters->iondefinitions[fragmentiontype].name.substr(0, 1) + to_string((int)intcomposition.size() - i);
+						if (parameters->iondefinitions[fragmentiontype].name.size() > 1) {
+							peak.description += parameters->iondefinitions[fragmentiontype].name.substr(1, parameters->iondefinitions[fragmentiontype].name.length() - 1);
+						}
+					}
+					if ((peak.neutrallosstype >= 0) || (j >= 0)) {
+						peak.description += " -";
+						if (j >= 0) {
+							peak.description += fragmentlosssummary[j];
+						}
+						if (peak.neutrallosstype >= 0) {
+							peak.description += parameters->neutrallossesdefinitions[peak.neutrallosstype].summary;
+						}
+					}
+					addAdductToDescription(peak.description, parameters->metaladducts);
+					peak.description += ": ";
+					for (int k = (int)intcomposition.size() - 1; k >= i; k--) {
+						peak.description += "[" + bricksdatabase[intcomposition[k] - 1].getAcronymsAsString() + "]";
+						if (k > i) {
+							peak.description += '-';
+						}
+					}
+
 				}
-			}
-			else {
-				peak.description += parameters->iondefinitions[fragmentiontype].name.substr(0, 1) + to_string((int)intcomposition.size() - i);
-				if (parameters->iondefinitions[fragmentiontype].name.size() > 1) {
-					peak.description += parameters->iondefinitions[fragmentiontype].name.substr(1, parameters->iondefinitions[fragmentiontype].name.length() - 1);
+
+				if (j >= 0) {
+					peak.mzratio += fragmentlossmass[j];
+					if (!disablesummary && (parameters->generateisotopepattern || writedescription)) {
+						mergeMaps(fragmentlossmap[j], tmpmap);
+					}
+
+					//peak.rotationid = -1;
+					//peak.seriesid = -1;
 				}
-			}
-			if (peak.neutrallosstype >= 0) {
-				peak.description += "-" + parameters->neutrallossesdefinitions[peak.neutrallosstype].summary;
-			}
-			addAdductToDescription(peak.description, parameters->metaladducts);
-			peak.description += ": ";
-			for (int j = (int)intcomposition.size() - 1; j >= i; j--) {
-				peak.description += "[" + bricksdatabase[intcomposition[j] - 1].getAcronymsAsString() + "]";
-				if (j > i) {
-					peak.description += '-';
+				else {
+					//peak.rotationid = tmprotationid;
+					//peak.seriesid = tmpseriesid;
+				}
+
+				generateChargedFragments(peak, tmpmap, peaklistrealsize, maxcharge, writedescription, disablesummary);
+
+				peak.mzratio = tmpmz;
+				if (!disablesummary && (parameters->generateisotopepattern || writedescription)) {
+					tmpmap = atoms;
 				}
+
 			}
 
+			//peak.rotationid = tmprotationid;
+			//peak.seriesid = tmpseriesid;
+
 		}
 
-		generateChargedFragments(peak, atoms, peaklistrealsize, maxcharge, writedescription, disablesummary);
+		if (parameters->internalfragments) {
+			// to do where applicable
+		}
 
 	}
 
@@ -4080,8 +5188,8 @@ void cTheoreticalSpectrum::setValidSequence(regex& searchedsequence) {
 }
 
 
-vector<visualSeries>& cTheoreticalSpectrum::getVisualCoverage() {
-	return visualcoverage;
+vector<string>& cTheoreticalSpectrum::getLabelsOfRotations() {
+	return rotationslabels;
 }
 
 
@@ -4222,11 +5330,7 @@ void cTheoreticalSpectrum::store(ofstream& os) {
 	os.write((char *)&valid, sizeof(bool));
 	os.write((char *)&sumofrelativeintensities, sizeof(double));
 
-	size = (int)visualcoverage.size();
-	os.write((char *)&size, sizeof(int));
-	for (int i = 0; i < (int)visualcoverage.size(); i++) {
-		visualcoverage[i].store(os);
-	}
+	storeStringVector(rotationslabels, os);
 
 	os.write((char *)&validposition, sizeof(int));
 	os.write((char *)&reversevalidposition, sizeof(int));
@@ -4308,11 +5412,7 @@ void cTheoreticalSpectrum::load(ifstream& is) {
 	is.read((char *)&valid, sizeof(bool));
 	is.read((char *)&sumofrelativeintensities, sizeof(double));
 
-	is.read((char *)&size, sizeof(int));
-	visualcoverage.resize(size);
-	for (int i = 0; i < (int)visualcoverage.size(); i++) {
-		visualcoverage[i].load(is);
-	}
+	loadStringVector(rotationslabels, is);
 
 	is.read((char *)&validposition, sizeof(int));
 	is.read((char *)&reversevalidposition, sizeof(int));
diff --git a/CycloBranch/core/cTheoreticalSpectrum.h b/CycloBranch/core/cTheoreticalSpectrum.h
index 5a225fc..05e775b 100644
--- a/CycloBranch/core/cTheoreticalSpectrum.h
+++ b/CycloBranch/core/cTheoreticalSpectrum.h
@@ -59,9 +59,9 @@ struct splitSite {
 
 
 /**
-	\brief An auxiliary structure for visualisation of matched series of a cyclic peptide.
+	\brief An auxiliary structure for visualisation of matched series of fragment ions.
 */
-struct visualSeries {
+struct matchedSeries {
 
 	/**
 		\brief A vector of matched peaks in a series.
@@ -78,7 +78,7 @@ struct visualSeries {
 	/**
 		\brief The constructor.
 	*/
-	visualSeries() {
+	matchedSeries() {
 		series.clear();
 		name = "";
 	}
@@ -119,7 +119,7 @@ class cTheoreticalSpectrum {
 	string coveragebyseries;
 	bool valid;
 	double sumofrelativeintensities;
-	vector<visualSeries> visualcoverage;
+	vector<string> rotationslabels;
 	int validposition;
 	int reversevalidposition;
 	int seriescompleted;
@@ -134,9 +134,6 @@ class cTheoreticalSpectrum {
 	// search for matches of experimental and theoretical peaks
 	void searchForPeakPairs(cPeaksList& theoreticalpeaks, int theoreticalpeaksrealsize, cPeaksList& experimentalpeaks, double fragmentmasserrortolerance);
 
-	// search a m/z ratio in the experimental spectrum to decide whether its description should be generated
-	bool searchHint(double mzratio, cPeaksList& experimentalpeaks, double fragmentmasserrortolerance);
-
 	// compute additional scores
 	void computeStatistics(bool writedescription);
 
@@ -146,9 +143,18 @@ class cTheoreticalSpectrum {
 	// generate precursor ion and its variants
 	void generatePrecursorIon(vector<int>& intcomposition, cBricksDatabase& bricksdatabasewithcombinations, int& theoreticalpeaksrealsize, bool writedescription);
 
+	// generate precursor ion and its variants for other type
+	void generatePrecursorIonForOther(int& theoreticalpeaksrealsize, bool writedescription);
+
 	// generate scrambled sequences
 	void generateScrambledIons(cBricksDatabase& bricksdatabase, bool writedescription, int& theoreticalpeaksrealsize);
 
+	// update the list of losses
+	void updateListOfNeutralLosses(cBricksDatabase& bricksdatabase, cBrick& block, vector<int>& currentlosses, vector<double>& fragmentlossmass, vector<string>& fragmentlosssummary, vector< map<string, int> >& fragmentlossmap, bool writedescription, bool disablesummary);
+
+	// generate internal fragments
+	void generateInternalFragments(cBricksDatabase& bricksdatabase, cPeak& peak, int maxcharge, int& peaklistrealsize, vector<int>& intcomposition, int pos, map<string, int>& atoms, vector<int>& currentlosses, eFragmentIonType fragmentiontype, ePeptideType peptidetype, TRotationInfo* trotation, bool writedescription, bool disablesummary);
+
 	// select and normalize scrambled sequences
 	void selectAndNormalizeScrambledSequences(unordered_set<string>& scrambledsequences);
 
@@ -171,13 +177,19 @@ class cTheoreticalSpectrum {
 	void removeUnmatchedIsotopePatterns(cPeaksList& theoreticalpeaks, int theoreticalpeaksrealsize, cPeaksList& experimentalpeaks, cPeaksList& outputtheoreticalpeaks, bool storeunmatchedpeaks);
 
 	// remove unmatched features
-	void removeUnmatchedFeatures(cPeaksList& theoreticalpeaks, int theoreticalpeaksrealsize, cPeaksList& experimentalpeaks, int id);
-
-	// remove unmatched features
-	void removeUnmatchedFeaturesAndCompounds(cPeaksList& theoreticalpeaks, int theoreticalpeaksrealsize, cPeaksList& experimentalpeaks, int id);
+	int removeUnmatchedFeatures(bool lcms, cPeaksList& theoreticalpeaks, int theoreticalpeaksrealsize, cPeaksList& experimentalpeaks, vector< vector<int> >& hintsindex/*, int id*/);
 
 	// remove unmatched compounds
-	void removeUnmatchedCompounds(cPeaksList& theoreticalpeaks, int theoreticalpeaksrealsize, cPeaksList& experimentalpeaks);
+	int removeUnmatchedCompounds(cPeaksList& theoreticalpeaks, int theoreticalpeaksrealsize, cPeaksList& experimentalpeaks, int minimumiontypes);
+
+	// remove unmatched patterns in fine isotopic patterns
+	void removeUnmatchedPatternsFineSpectra(cPeaksList& theoreticalpeaks, int theoreticalpeaksrealsize, cPeaksList& experimentalpeaks);
+
+	// remove unmatched pattern by intensity ratio
+	void removeUnmatchedPatternsByIntensityRatio(cPeaksList& theoreticalpeaks, int theoreticalpeaksrealsize, cPeaksList& experimentalpeaks);
+
+	// remove unmatched pattern by m/z difference
+	void removeUnmatchedPatternsByMZDifference(cPeaksList& theoreticalpeaks, int theoreticalpeaksrealsize, cPeaksList& experimentalpeaks);
 
 	// calculate envelope scores
 	void calculateEnvelopeScores(cPeaksList& theoreticalpeaks, int theoreticalpeaksrealsize, cPeaksList& experimentalpeaks);
@@ -338,17 +350,40 @@ class cTheoreticalSpectrum {
 	int compareCyclicPolyketide(cPeaksList& sortedpeaklist, cBricksDatabase& bricksdatabasewithcombinations, bool writedescription, regex& sequencetag, regex& searchedsequence, cPeaksList& unmatchedpeaksinmatchedpatterns, unordered_map<string, int>* isotopeformuladesctoid);
 
 
+	/**
+		\brief Compare the theoretical spectrum of a metabolite with an experimental spectrum.
+		\param sortedpeaklist reference to an experimental peaklist
+		\param writedescription if true then string descriptions of peaks are filled
+		\param unmatchedpeaksinmatchedpatterns unmatched peaks in matched isotope patterns
+		\param isotopeformuladesctoid a map of isotope descriptions
+		\retval int number theoretical peaks generated
+	*/
+	int compareOther(cPeaksList& sortedpeaklist, bool writedescription, cPeaksList& unmatchedpeaksinmatchedpatterns, unordered_map<string, int>* isotopeformuladesctoid);
+
+
 	/**
 		\brief Generate a simple mass spectrum.
+		\param terminatecomputation reference to a variable determining that the computation must be stopped
 		\param writedescription if true then string descriptions of peaks are filled
 	*/ 
-	void generateMSSpectrum(bool writedescription);
+	void generateMSSpectrum(bool& terminatecomputation, bool writedescription);
 
 
 	/**
 		\brief Generate a simple mass spectrum with fine isotopic patterns.
+		\param terminatecomputation reference to a variable determining that the computation must be stopped
 	*/ 
-	void generateFineMSSpectrum();
+	void generateFineMSSpectrum(bool& terminatecomputation);
+
+
+	/**
+		\brief Get a map of search hints to identify features in LC-MS data.
+		\param id identifier of an experimental spectrum
+		\param tsfull theoretical spectrum
+		\param unmatchedpeaksinmatchedpatterns unmatched peaks in matched isotope patterns
+		\param hintsindex index of experimental spectra for every matched theoretical peak
+	*/
+	void getHintsIndex(int id, cTheoreticalSpectrum& tsfull, cPeaksList& unmatchedpeaksinmatchedpatterns, vector< vector<int> >& hintsindex);
 
 
 	/**
@@ -356,8 +391,9 @@ class cTheoreticalSpectrum {
 		\param id identifier of an experimental spectrum
 		\param tsfull theoretical spectrum with descriptions of peaks
 		\param unmatchedpeaksinmatchedpatterns unmatched peaks in matched isotope patterns
+		\param hintsindex index of experimental spectra for every matched theoretical peak
 	*/
-	void compareMSSpectrum(int id, cTheoreticalSpectrum& tsfull, cPeaksList& unmatchedpeaksinmatchedpatterns);
+	void compareMSSpectrum(int id, cTheoreticalSpectrum& tsfull, cPeaksList& unmatchedpeaksinmatchedpatterns, vector< vector<int> >& hintsindex);
 
 
 	/**
@@ -554,10 +590,10 @@ class cTheoreticalSpectrum {
 
 
 	/**
-		\brief Get a vector of fragment ion series for visualization.
-		\retval vector<visualSeries> vector of fragment ion series for visualisation
-	*/ 
-	vector<visualSeries>& getVisualCoverage();
+		\brief Get the labels of cyclic rotations.
+		\retval vector<string> a vector of labels
+	*/
+	vector<string>& getLabelsOfRotations();
 
 
 	/**
diff --git a/CycloBranch/core/cTheoreticalSpectrumList.cpp b/CycloBranch/core/cTheoreticalSpectrumList.cpp
index e150c56..13ffe8b 100644
--- a/CycloBranch/core/cTheoreticalSpectrumList.cpp
+++ b/CycloBranch/core/cTheoreticalSpectrumList.cpp
@@ -116,48 +116,52 @@ int cTheoreticalSpectrumList::parallelCompareAndStore(cCandidateSet& candidates,
 	int theoreticalpeaksrealsize = 0;
 	currentworstscore = 0;
 
-	stmp = parameters->sequencetag;
-	fixRegularExpression(stmp);
+	if (parameters->peptidetype != other) {
 
-	/*
-	pos = (int)stmp.find("(");
-	if (pos != string::npos) {
-		stmp.replace(pos, 1, "\\(");
-	}
-	pos = (int)stmp.find(")");
-	if (pos != string::npos) {
-		stmp.replace(pos, 1, "\\)");
-	}
-	*/
+		stmp = parameters->sequencetag;
+		fixRegularExpression(stmp);
 
-	try {
-		rxsequencetag = stmp;
-	}
-	catch (regex_error& e) {
-		*os << endl << endl << "Error: Bad Regular Expression in Peptide Sequence Tag." << endl << e.what() << endl;
-		return -1;
-	}
+		/*
+		pos = (int)stmp.find("(");
+		if (pos != string::npos) {
+			stmp.replace(pos, 1, "\\(");
+		}
+		pos = (int)stmp.find(")");
+		if (pos != string::npos) {
+			stmp.replace(pos, 1, "\\)");
+		}
+		*/
 
-	stmp = parameters->searchedsequence;
-	fixRegularExpression(stmp);
+		try {
+			rxsequencetag = stmp;
+		}
+		catch (regex_error& e) {
+			*os << endl << endl << "Error: Bad Regular Expression in Peptide Sequence Tag." << endl << e.what() << endl;
+			return -1;
+		}
 
-	/*
-	pos = (int)stmp.find("(");
-	if (pos != string::npos) {
-		stmp.replace(pos, 1, "\\(");
-	}
-	pos = (int)stmp.find(")");
-	if (pos != string::npos) {
-		stmp.replace(pos, 1, "\\)");
-	}
-	*/
+		stmp = parameters->searchedsequence;
+		fixRegularExpression(stmp);
+
+		/*
+		pos = (int)stmp.find("(");
+		if (pos != string::npos) {
+			stmp.replace(pos, 1, "\\(");
+		}
+		pos = (int)stmp.find(")");
+		if (pos != string::npos) {
+			stmp.replace(pos, 1, "\\)");
+		}
+		*/
+
+		try {
+			rxsearchedsequence = stmp;
+		}
+		catch (regex_error& e) {
+			*os << endl << endl << "Error: Bad Regular Expression in the field 'Searched Sequence'." << endl << e.what() << endl;
+			return -1;
+		}
 
-	try {
-		rxsearchedsequence = stmp;
-	}
-	catch (regex_error& e) {
-		*os << endl << endl << "Error: Bad Regular Expression in the field 'Searched Sequence'." << endl << e.what() << endl;
-		return -1;
 	}
 
 	if ((parameters->mode == denovoengine) || (parameters->mode == databasesearch)) {
@@ -289,6 +293,7 @@ int cTheoreticalSpectrumList::parallelCompareAndStore(cCandidateSet& candidates,
 				theoreticalpeaksrealsize = tsp.compareCyclicPolyketide(tmppeaklist, *bricksdb, true, rxsequencetag, rxsearchedsequence, unmatchedpeaksinmatchedpatterns, &isotopeformuladesctoid);
 				break;
 			case other:
+				theoreticalpeaksrealsize = tsp.compareOther(tmppeaklist, true, unmatchedpeaksinmatchedpatterns, &isotopeformuladesctoid);
 				break;
 			default:
 				break;
@@ -336,9 +341,11 @@ int cTheoreticalSpectrumList::parallelCompareAndStore(cCandidateSet& candidates,
 	string tmps;
 	for (int i = 0; i < (int)theoreticalspectra.size(); i++) {
 		theoreticalspectra[i].sortByMass();
-		theoreticalspectra[i].getCandidate().setRealPeptideName(*bricksdb, parameters->peptidetype);
-		theoreticalspectra[i].getCandidate().setAcronymPeptideNameWithHTMLReferences(*bricksdb, parameters->peptidetype);
-		theoreticalspectra[i].getCandidate().setAcronyms(*bricksdb);
+		if (parameters->peptidetype != other) {
+			theoreticalspectra[i].getCandidate().setRealPeptideName(*bricksdb, parameters->peptidetype);
+			theoreticalspectra[i].getCandidate().setAcronymPeptideNameWithHTMLReferences(*bricksdb, parameters->peptidetype);
+			theoreticalspectra[i].getCandidate().setAcronyms(*bricksdb);
+		}
 		if ((parameters->peptidetype == branched) || (parameters->peptidetype == branchcyclic)) {
 			theoreticalspectra[i].getCandidate().setBackboneAcronyms(*bricksdb);
 			theoreticalspectra[i].getCandidate().setBranchAcronyms(*bricksdb);
diff --git a/CycloBranch/core/utilities.cpp b/CycloBranch/core/utilities.cpp
index 7013a33..523efc3 100644
--- a/CycloBranch/core/utilities.cpp
+++ b/CycloBranch/core/utilities.cpp
@@ -4,7 +4,7 @@
 
 
 QString appname = "CycloBranch";
-QString appversion = "v. 1.3.7 (64-bit)";
+QString appversion = "v. 2.0.0 (64-bit)";
 
 
 #if OS_TYPE == UNX
@@ -16,6 +16,44 @@ QString appversion = "v. 1.3.7 (64-bit)";
 #endif
 
 
+void storeIntVector(vector<int>& v, ofstream& os) {
+	int size = (int)v.size();
+	os.write((char *)&size, sizeof(int));
+	for (int i = 0; i < (int)v.size(); i++) {
+		os.write((char *)&(v[i]), sizeof(int));
+	}
+}
+
+
+void loadIntVector(vector<int>& v, ifstream& is) {
+	int size;
+	is.read((char *)&size, sizeof(int));
+	v.resize(size);
+	for (int i = 0; i < (int)v.size(); i++) {
+		is.read((char *)&(v[i]), sizeof(int));
+	}
+}
+
+
+void storeDoubleVector(vector<double>& v, ofstream& os) {
+	int size = (int)v.size();
+	os.write((char *)&size, sizeof(int));
+	for (int i = 0; i < (int)v.size(); i++) {
+		os.write((char *)&(v[i]), sizeof(double));
+	}
+}
+
+
+void loadDoubleVector(vector<double>& v, ifstream& is) {
+	int size;
+	is.read((char *)&size, sizeof(int));
+	v.resize(size);
+	for (int i = 0; i < (int)v.size(); i++) {
+		is.read((char *)&(v[i]), sizeof(double));
+	}
+}
+
+
 void storeString(string& s, ofstream& os) {
 	int size = (int)s.size();
 	os.write((char *)&size, sizeof(int));
@@ -78,6 +116,25 @@ void loadStringIntMap(map<string, int>& map, ifstream& is) {
 }
 
 
+void storeStringIntMapVector(vector< map<string, int> >& vector, ofstream& os) {
+	int size = (int)vector.size();
+	os.write((char *)&size, sizeof(int));
+	for (int i = 0; i < (int)vector.size(); i++) {
+		storeStringIntMap(vector[i], os);
+	}
+}
+
+
+void loadStringIntMapVector(vector< map<string, int> >& vector, ifstream& is) {
+	int size;
+	is.read((char *)&size, sizeof(int));
+	vector.resize(size);
+	for (int i = 0; i < (int)vector.size(); i++) {
+		loadStringIntMap(vector[i], is);
+	}
+}
+
+
 void storeIntStringMap(map<int, string>& map, ofstream& os) {
 	int size = (int)map.size();
 	os.write((char *)&size, sizeof(int));
@@ -113,6 +170,11 @@ void convertStringIntUnorderedMapToStringVector(unordered_map<string, int>& map,
 }
 
 
+bool isWhiteSpace(char c) {
+	return isspace(c);
+}
+
+
 bool isWhiteSpaceExceptSpace(char c) {
 	return isspace(c) && (c != ' ');
 }
@@ -134,26 +196,25 @@ bool checkRegex(ePeptideType peptidetype, string& sequence, string& errormessage
 
 	regex rx;
 	// [^\\[\\]]+ is used instead of .+ to prevent from a too complex regex error
-	switch (peptidetype)
-	{
-	case linear:
-	case linearpolyketide:
-		rx = "^\\[[^\\[\\]]+\\](-\\[[^\\[\\]]+\\])*$";
-		break;
-	case cyclic:
-	case cyclicpolyketide:
-		rx = "^\\[[^\\[\\]]+\\](-\\[[^\\[\\]]+\\])+$";
-		break;
-	case branched:
-		rx = "^\\[[^\\[\\]]+\\](-\\[[^\\[\\]]+\\])*\\\\\\(\\[[^\\[\\]]+\\](-\\[[^\\[\\]]+\\])+\\\\\\)\\[[^\\[\\]]+\\](-\\[[^\\[\\]]+\\])*$";
-		break;
-	case branchcyclic:
-		rx = "(^(\\[[^\\[\\]]+\\](-\\[[^\\[\\]]+\\])*)?\\\\\\(\\[[^\\[\\]]+\\](-\\[[^\\[\\]]+\\])+\\\\\\)\\[[^\\[\\]]+\\](-\\[[^\\[\\]]+\\])*$|^\\[[^\\[\\]]+\\](-\\[[^\\[\\]]+\\])*\\\\\\(\\[[^\\[\\]]+\\](-\\[[^\\[\\]]+\\])+\\\\\\)(\\[[^\\[\\]]+\\](-\\[[^\\[\\]]+\\])*)?$)";
-		break;
-	case other:
-	default:
-		rx = ".*";
-		break;
+	switch (peptidetype) {
+		case linear:
+		case linearpolyketide:
+			rx = "^\\[[^\\[\\]]+\\](-\\[[^\\[\\]]+\\])*$";
+			break;
+		case cyclic:
+		case cyclicpolyketide:
+			rx = "^\\[[^\\[\\]]+\\](-\\[[^\\[\\]]+\\])+$";
+			break;
+		case branched:
+			rx = "^\\[[^\\[\\]]+\\](-\\[[^\\[\\]]+\\])*\\\\\\(\\[[^\\[\\]]+\\](-\\[[^\\[\\]]+\\])+\\\\\\)\\[[^\\[\\]]+\\](-\\[[^\\[\\]]+\\])*$";
+			break;
+		case branchcyclic:
+			rx = "(^(\\[[^\\[\\]]+\\](-\\[[^\\[\\]]+\\])*)?\\\\\\(\\[[^\\[\\]]+\\](-\\[[^\\[\\]]+\\])+\\\\\\)\\[[^\\[\\]]+\\](-\\[[^\\[\\]]+\\])*$|^\\[[^\\[\\]]+\\](-\\[[^\\[\\]]+\\])*\\\\\\(\\[[^\\[\\]]+\\](-\\[[^\\[\\]]+\\])+\\\\\\)(\\[[^\\[\\]]+\\](-\\[[^\\[\\]]+\\])*)?$)";
+			break;
+		case other:
+		default:
+			rx = ".*";
+			break;
 	}
 
 	try {
@@ -171,6 +232,12 @@ bool checkRegex(ePeptideType peptidetype, string& sequence, string& errormessage
 }
 
 
+bool checkFile(string filename) {
+	ifstream f(filename.c_str());
+	return f.good();
+}
+
+
 void parseBranch(ePeptideType peptidetype, string& composition, vector<string>& vectorcomposition, int& branchstart, int& branchend) {
 	string s = composition;
 	cBrick b;
@@ -259,31 +326,23 @@ ePeptideType getPeptideTypeFromString(string& s) {
 
 
 string getStringFromPeptideType(ePeptideType peptidetype) {
-	switch (peptidetype)
-	{
-	case linear:
-		return "linear";
-		break;
-	case cyclic:
-		return "cyclic";
-		break;
-	case branched:
-		return "branched";
-		break;
-	case branchcyclic:
-		return "branch-cyclic";
-		break;
-	case linearpolyketide:
-		return "linear-polyketide";
-		break;
-	case cyclicpolyketide:
-		return "cyclic-polyketide";
-		break;
-	case other:
-		return "other";
-		break;
-	default:
-		break;
+	switch (peptidetype) {
+		case linear:
+			return "linear";
+		case cyclic:
+			return "cyclic";
+		case branched:
+			return "branched";
+		case branchcyclic:
+			return "branch-cyclic";
+		case linearpolyketide:
+			return "linear-polyketide";
+		case cyclicpolyketide:
+			return "cyclic-polyketide";
+		case other:
+			return "other";
+		default:
+			break;
 	}
 
 	return "other";
@@ -411,3 +470,112 @@ void stripIsomersFromStringVector(vector<string>& acronyms) {
 	}
 }
 
+
+bool proxyModelCheckInt(QAbstractItemModel* model, int index, int row, int column, QString str, const QModelIndex& parent) {
+	switch (index) {
+		case 0:
+			if (model->data(model->index(row, column, parent)).toInt() == str.toInt()) {
+				return true;
+			}
+			break;
+		case 1:
+			if (model->data(model->index(row, column, parent)).toInt() < str.toInt()) {
+				return true;
+			}
+			break;
+		case 2:
+			if (model->data(model->index(row, column, parent)).toInt() <= str.toInt()) {
+				return true;
+			}
+			break;
+		case 3:
+			if (model->data(model->index(row, column, parent)).toInt() > str.toInt()) {
+				return true;
+			}
+			break;
+		case 4:
+			if (model->data(model->index(row, column, parent)).toInt() >= str.toInt()) {
+				return true;
+			}
+			break;
+		default:
+			break;
+	}
+	return false;
+}
+
+
+bool proxyModelCheckDouble(QAbstractItemModel* model, int index, int row, int column, QString str, const QModelIndex& parent) {
+	switch (index) {
+		case 0:
+			if (model->data(model->index(row, column, parent)).toDouble() == str.toDouble()) {
+				return true;
+			}
+			break;
+		case 1:
+			if (model->data(model->index(row, column, parent)).toDouble() < str.toDouble()) {
+				return true;
+			}
+			break;
+		case 2:
+			if (model->data(model->index(row, column, parent)).toDouble() <= str.toDouble()) {
+				return true;
+			}
+			break;
+		case 3:
+			if (model->data(model->index(row, column, parent)).toDouble() > str.toDouble()) {
+				return true;
+			}
+			break;
+		case 4:
+			if (model->data(model->index(row, column, parent)).toDouble() >= str.toDouble()) {
+				return true;
+			}
+			break;
+		default:
+			break;
+	}
+	return false;
+}
+
+
+bool proxyModelCheckString(QAbstractItemModel* model, int index, int row, int column, QString& itemstr, QString str, const QModelIndex& parent, bool wholeword, Qt::CaseSensitivity casesensitive) {
+	string tmpstr = itemstr.toStdString();
+	QString qstr = stripHTML(tmpstr).c_str();
+	switch (index) {
+		case 0:
+			if (wholeword) {
+				if (qstr.compare(str, casesensitive) == 0) {
+					return true;
+				}
+			}
+			else {
+				return qstr.contains(str, casesensitive);
+			}
+			break;
+		case 1:
+			if (qstr.compare(str, casesensitive) < 0) {
+				return true;
+			}
+			break;
+		case 2:
+			if (qstr.compare(str, casesensitive) <= 0) {
+				return true;
+			}
+			break;
+		case 3:
+			if (qstr.compare(str, casesensitive) > 0) {
+				return true;
+			}
+			break;
+		case 4:
+			if (qstr.compare(str, casesensitive) >= 0) {
+				return true;
+			}
+			break;
+		default:
+			break;
+	}
+	return false;
+}
+
diff --git a/CycloBranch/core/utilities.h b/CycloBranch/core/utilities.h
index c1a8757..69c9139 100644
--- a/CycloBranch/core/utilities.h
+++ b/CycloBranch/core/utilities.h
@@ -10,6 +10,7 @@
 #include <fstream>
 #include <iostream>
 #include <vector>
+#include <deque>
 #include <map>
 #include <unordered_map>
 #include <string>
@@ -20,6 +21,8 @@
 #include <QString>
 #include <QByteArray>
 #include <QMetaType>
+#include <QAbstractItemModel>
+#include <QModelIndex>
 #include <boost/regex.hpp>
 
 class cBrick;
@@ -58,6 +61,18 @@ using namespace boost;
 const double pi = 3.141592653589793;
 
 
+/**
+	\brief Default window size x.
+*/
+const int defaultwinsizex = 1350;
+
+
+/**
+	\brief Default window size y.
+*/
+const int defaultwinsizey = 875;
+
+
 /**
 	\brief Vendor types.
 */
@@ -75,7 +90,8 @@ enum eModeType {
 	denovoengine = 0,
 	singlecomparison = 1,
 	databasesearch = 2,
-	dereplication = 3
+	dereplication = 3,
+	compoundsearch = 4
 };
 
 
@@ -111,6 +127,38 @@ extern QString appversion;
 extern QString installdir;
 
 
+/**
+	\brief Store a vector of integers into an output stream.
+	\param v reference to a vector of integers
+	\param os reference to an output stream
+*/
+void storeIntVector(vector<int>& v, ofstream& os);
+
+
+/**
+	\brief Load a vector of integers from an input stream.
+	\param v reference to a vector of integers
+	\param is reference to an input stream
+*/
+void loadIntVector(vector<int>& v, ifstream& is);
+
+
+/**
+	\brief Store a vector of doubles into an output stream.
+	\param v reference to a vector of doubles
+	\param os reference to an output stream
+*/
+void storeDoubleVector(vector<double>& v, ofstream& os);
+
+
+/**
+	\brief Load a vector of doubles from an input stream.
+	\param v reference to a vector of doubles
+	\param is reference to an input stream
+*/
+void loadDoubleVector(vector<double>& v, ifstream& is);
+
+
 /**
 	\brief Store a string into an output stream.
 	\param s reference to a string
@@ -159,6 +207,22 @@ void storeStringIntMap(map<string, int>& map, ofstream& os);
 void loadStringIntMap(map<string, int>& map, ifstream& is);
 
 
+/**
+	\brief Store a vector of map<string, int> into an output stream.
+	\param vector reference to a vector
+	\param os reference to an output stream
+*/
+void storeStringIntMapVector(vector< map<string, int> >& vector, ofstream& os);
+
+
+/**
+	\brief Load a vector of map<string, int> from an input stream.
+	\param vector reference to a vector
+	\param is reference to an input stream
+*/
+void loadStringIntMapVector(vector< map<string, int> >& vector, ifstream& is);
+
+
 /**
 	\brief Store a map<int, string> into an output stream.
 	\param map reference to a map
@@ -183,6 +247,14 @@ void loadIntStringMap(map<int, string>& map, ifstream& is);
 void convertStringIntUnorderedMapToStringVector(unordered_map<string, int>& map, vector<string>& vector);
 
 
+/**
+	\brief Check if \a c is a white space.
+	\param c char
+	\retval bool true if \a c is a white space; false otherwise.
+*/
+bool isWhiteSpace(char c);
+
+
 /**
 	\brief Check if \a c is a white space (except normal space).
 	\param c char
@@ -209,6 +281,14 @@ string& removeWhiteSpacesExceptSpaces(string& s);
 bool checkRegex(ePeptideType peptidetype, string& sequence, string& errormessage);
 
 
+/**
+	\brief Check if a file exists.
+	\param filename filename
+	\retval bool true if the file exists, false otherwise
+*/
+bool checkFile(string filename);
+
+
 /**
 	\brief Parse a position of a branch from a peptide sequence.
 	\param peptidetype peptide type
@@ -429,5 +509,73 @@ void stripIsomers(string& peptidesequence);
 void stripIsomersFromStringVector(vector<string>& acronyms);
 
 
+/**
+	\brief Compare items in a string vector by size.
+*/
+struct compareStringBySize {
+
+	/**
+		\brief Comparison function.
+		\param first first string
+		\param second second string
+		\retval bool true if the first string is shorter
+	*/	
+	bool operator()(const std::string& first, const std::string& second) {
+		size_t size1 = first.size();
+		size_t size2 = second.size();
+		if (first.size() < second.size()) {
+			return true;
+		}
+		if (first.size() > second.size()) {
+			return false;
+		}
+		return first.compare(second) < 0;
+	}
+
+};
+
+
+/**
+	\brief Proxy model - int comparator.
+	\param model model
+	\param index index
+	\param row row
+	\param column column
+	\param str query string
+	\param parent parent
+	\retval bool true if the item is valid
+*/
+bool proxyModelCheckInt(QAbstractItemModel* model, int index, int row, int column, QString str, const QModelIndex& parent);
+
+
+/**
+	\brief Proxy model - double comparator.
+	\param model model
+	\param index index
+	\param row row
+	\param column column
+	\param str query string
+	\param parent parent
+	\retval bool true if the item is valid
+*/
+bool proxyModelCheckDouble(QAbstractItemModel* model, int index, int row, int column, QString str, const QModelIndex& parent);
+
+
+/**
+	\brief Proxy model - string comparator.
+	\param model model
+	\param index index
+	\param row row
+	\param column column
+	\param itemstr string of current item
+	\param str query string
+	\param parent parent
+	\param wholeword wholeword
+	\param casesensitive casesensitive
+	\retval bool true if the item is valid
+*/
+bool proxyModelCheckString(QAbstractItemModel* model, int index, int row, int column, QString& itemstr, QString str, const QModelIndex& parent, bool wholeword, Qt::CaseSensitivity casesensitive);
+
+
 #endif
 
diff --git a/CycloBranch/docs/cyclobranch_bba_bib.txt b/CycloBranch/docs/cyclobranch_bba_bib.txt
index 639452f..b9815d3 100644
--- a/CycloBranch/docs/cyclobranch_bba_bib.txt
+++ b/CycloBranch/docs/cyclobranch_bba_bib.txt
@@ -6,5 +6,5 @@ volume={1865},
 number={7},
 year={2017},
 pages={768--775},
-doi={10.1016/j.bbapap.2016.12.003.}
+doi={10.1016/j.bbapap.2016.12.003}
 }
diff --git a/CycloBranch/docs/cyclobranch_jms_bib.txt b/CycloBranch/docs/cyclobranch_jms_bib.txt
new file mode 100644
index 0000000..a4cd115
--- /dev/null
+++ b/CycloBranch/docs/cyclobranch_jms_bib.txt
@@ -0,0 +1,10 @@
+@ARTICLE{CycloBranch-JMS-2018,
+author={Novak, Jiri and Skriba, Anton and Zapal, Jakub and Kuzma, Marek and Havlicek, Vladimir},
+title={CycloBranch: An open tool for fine isotope structures in conventional and product ion mass spectra},
+journal={J. Mass Spectrom.},
+volume={53},
+number={11},
+year={2018},
+pages={1097--1103},
+doi={10.1002/jms.4285}
+}
diff --git a/CycloBranch/docs/cyclobranch_jms_ris.txt b/CycloBranch/docs/cyclobranch_jms_ris.txt
new file mode 100644
index 0000000..67cf1ea
--- /dev/null
+++ b/CycloBranch/docs/cyclobranch_jms_ris.txt
@@ -0,0 +1,16 @@
+TY  - JOUR
+TI  - CycloBranch: An open tool for fine isotope structures in conventional and product ion mass spectra
+T2  - J. Mass Spectrom.
+VL  - 53
+IS  - 11
+SP  - 1097-1103
+PY  - 2018
+AU  - Novak,Jiri
+AU  - Skriba,Anton
+AU  - Zapal,Jakub
+AU  - Kuzma,Marek
+AU  - Havlicek,Vladimir
+N1  - 
+DB  - 
+DO  - 10.1002/jms.4285
+ER  - 
diff --git a/CycloBranch/gui/cAboutWidget.cpp b/CycloBranch/gui/cAboutWidget.cpp
index 80dd06e..79bb351 100644
--- a/CycloBranch/gui/cAboutWidget.cpp
+++ b/CycloBranch/gui/cAboutWidget.cpp
@@ -16,33 +16,33 @@ cAboutWidget::cAboutWidget(QWidget* parent) {
 
 	layout = new QVBoxLayout();
 
-	QString homepage = "<a href=\"http://ms.biomed.cas.cz/cyclobranch/\">http://ms.biomed.cas.cz/cyclobranch/</a><br/><a href=\"http://github.com/novak-jiri/cyclobranch/\">http://github.com/novak-jiri/cyclobranch/</a><br/><br/>";
+	QString homepage = "<a href=\"https://ms.biomed.cas.cz/cyclobranch/\">https://ms.biomed.cas.cz/cyclobranch/</a><br/><a href=\"https://github.com/novak-jiri/cyclobranch/\">https://github.com/novak-jiri/cyclobranch/</a><br/><br/>";
 
 	QString citations = "Any work based on CycloBranch shall cite any of the following references:<br/><br/>";
 	citations += "Jiri Novak, Karel Lemr, Kevin A. Schug, Vladimir Havlicek:<br/>";
 	citations += "CycloBranch: <i>De Novo</i> Sequencing of Nonribosomal Peptides from Accurate Product Ion Mass Spectra,<br/>";
 	citations += "<i>J. Am. Soc. Mass Spectrom.</i>, vol. 26, no. 10, pp. 1780-1786, 2015. DOI: <a href=\"https://doi.org/10.1007/s13361-015-1211-1\">10.1007/s13361-015-1211-1</a>.<br/>";
-	citations += "Download citation: [ <a href=\"http://ms.biomed.cas.cz/cyclobranch/docs/cyclobranch_ris.txt\"><b>ris</b></a> ], [ <a href=\"http://ms.biomed.cas.cz/cyclobranch/docs/cyclobranch_bib.txt\"><b>bib</b></a> ]<br/><br/>";
+	citations += "Download citation: [ <a href=\"https://ms.biomed.cas.cz/cyclobranch/docs/cyclobranch_ris.txt\"><b>ris</b></a> ], [ <a href=\"https://ms.biomed.cas.cz/cyclobranch/docs/cyclobranch_bib.txt\"><b>bib</b></a> ]<br/><br/>";
 
 	citations += "Jiri Novak, Lucie Sokolova, Karel Lemr, Tomas Pluhacek, Andrea Palyzova, Vladimir Havlicek:<br/>";
 	citations += "Batch-processing of Imaging or Liquid-chromatography Mass Spectrometry Datasets and <i>De Novo</i> Sequencing of Polyketide Siderophores,<br/>";
 	citations += "<i>BBA - Proteins Proteom.</i>, vol. 1865, no. 7, pp. 768-775, 2017. DOI: <a href=\"https://doi.org/10.1016/j.bbapap.2016.12.003\">10.1016/j.bbapap.2016.12.003</a>.<br/>";
-	citations += "Download citation: [ <a href=\"http://ms.biomed.cas.cz/cyclobranch/docs/cyclobranch_bba_ris.txt\"><b>ris</b></a> ], [ <a href=\"http://ms.biomed.cas.cz/cyclobranch/docs/cyclobranch_bba_bib.txt\"><b>bib</b></a> ]<br/><br/>";
+	citations += "Download citation: [ <a href=\"https://ms.biomed.cas.cz/cyclobranch/docs/cyclobranch_bba_ris.txt\"><b>ris</b></a> ], [ <a href=\"https://ms.biomed.cas.cz/cyclobranch/docs/cyclobranch_bba_bib.txt\"><b>bib</b></a> ]<br/><br/>";
 
 	citations += "Jiri Novak, Anton Skriba, Jakub Zapal, Marek Kuzma, Vladimir Havlicek:<br/>";
 	citations += "CycloBranch: an Open Tool for Fine Isotope Structures in Conventional and Product Ion Mass Spectra,<br/>";
 	citations += "<i>J. Mass Spectrom.</i>, vol. 53, no. 11, pp. 1097-1103, 2018. DOI: <a href=\"https://doi.org/10.1002/jms.4285\">10.1002/jms.4285</a>.<br/>";
-	citations += "Download citation: [ <a href=\"http://ms.biomed.cas.cz/cyclobranch/docs/cyclobranch_jms_ris.txt\"><b>ris</b></a> ], [ <a href=\"http://ms.biomed.cas.cz/cyclobranch/docs/cyclobranch_jms_bib.txt\"><b>bib</b></a> ]<br/><hr/><br/>";
+	citations += "Download citation: [ <a href=\"https://ms.biomed.cas.cz/cyclobranch/docs/cyclobranch_jms_ris.txt\"><b>ris</b></a> ], [ <a href=\"https://ms.biomed.cas.cz/cyclobranch/docs/cyclobranch_jms_bib.txt\"><b>bib</b></a> ]<br/><hr/><br/>";
 
 	QString licence = "Licence:<br/><br/> This program is free software: you can redistribute it and/or modify it under the terms of the GNU General Public License as published by the Free Software Foundation, either version 3 of the License, or (at your option) any later version.<br/><br/>";
 	licence += "This program is distributed in the hope that it will be useful, but WITHOUT ANY WARRANTY; without even the implied warranty of MERCHANTABILITY or FITNESS FOR A PARTICULAR PURPOSE.  See the GNU General Public License for more details.<br/><br/>";
-	licence += "You should have received a copy of the GNU General Public License along with this program. If not, see <a href=\"http://www.gnu.org/licenses/\">http://www.gnu.org/licenses/</a>.<br/><hr/><br/>";
+	licence += "You should have received a copy of the GNU General Public License along with this program. If not, see <a href=\"https://www.gnu.org/licenses/\">https://www.gnu.org/licenses/</a>.<br/><hr/><br/>";
 
-	QString developers = "Developers:<br/><br/>Jiri Novak<br/>Laboratory of Molecular Structure Characterization<br/>Institute of Microbiology<br/>Czech Academy of Sciences<br/>Videnska 1083<br/>142 20 Prague<br/>Czech Republic<br/><a href=\"mailto:jiri.novak@biomed.cas.cz\">jiri.novak@biomed.cas.cz</a><br/><br/>(C) 2013 - 2018<br/><hr/><br/>";
+	QString developers = "Developers:<br/><br/>Jiri Novak<br/>Laboratory of Molecular Structure Characterization<br/>Institute of Microbiology<br/>Czech Academy of Sciences<br/>Videnska 1083<br/>142 20 Prague<br/>Czech Republic<br/><a href=\"mailto:jiri.novak@biomed.cas.cz\">jiri.novak@biomed.cas.cz</a><br/><br/>(C) 2013 - 2019<br/><hr/><br/>";
 
 	QString splash = "<div align=\"center\"><img src=\":/images/splash.png\"></div><br/><hr/><br/>";
 
-	QString acknowledgement = "Acknowledgements:<br/><br/>Thanks to <a href=\"http://www.aha-soft.com/\">Aha-soft</a> and <a href=\"http://icons8.com/\">Icons8</a> for icons.<br/><hr/><br/>";
+	QString acknowledgement = "Acknowledgements:<br/><br/>This application uses <a href=\"https://www.qt.io/\">Qt library</a> under <a href=\"https://www.gnu.org/licenses/lgpl-3.0.en.html\">LGPLv3</a> license. Thanks to <a href=\"https://www.aha-soft.com/\">Aha-soft</a> and <a href=\"https://icons8.com/\">Icons8</a> for icons.<br/><hr/><br/>";
 
 	message = new QTextBrowser();
 	message->setReadOnly(true);
diff --git a/CycloBranch/gui/cBranchCyclicWidget.cpp b/CycloBranch/gui/cBranchCyclicWidget.cpp
index 43efad1..19fe19a 100644
--- a/CycloBranch/gui/cBranchCyclicWidget.cpp
+++ b/CycloBranch/gui/cBranchCyclicWidget.cpp
@@ -10,53 +10,62 @@
 
 
 void generateBranchLabelsDown(bool nterminal, int rotationid, unordered_set<cIonLabel, hash_cIonLabel>& labels, cParameters* parameters, cTheoreticalSpectrum* theoreticalspectrum, int centerx, int topmargin, int horizontalstep, int verticalstep, string visibleionseries, string visibleneutralloss, int visiblerotationid, int branchstart) {
-	string name;
-	int k;
-	int coverageindex = rotationid * (int)parameters->ionsfortheoreticalspectra.size() * (parameters->numberofgeneratedneutrallosses + 1);
-	bool skipiontype, skipneutralloss;
 
-	if ((visiblerotationid == -1) || (visiblerotationid == rotationid/6)) {
+	cPeaksList* thpeaks = theoreticalspectrum->getTheoreticalPeaks();
+	string description;
+	size_t pos;
+	int rotid, serid;
+	for (int i = 0; i < thpeaks->size(); i++) {
 
-		for (int i = 0; i < (int)parameters->ionsfortheoreticalspectra.size(); i++) {
+		if (((*thpeaks)[i].matched > 0) && ((*thpeaks)[i].rotationid == rotationid)) {
 
-			skipiontype = false;
-			if ((visibleionseries.compare("") != 0) && (parameters->iondefinitions[parameters->ionsfortheoreticalspectra[i]].name.compare(visibleionseries) != 0)) {
-				skipiontype = true;
-			}
-
-			for (int j = -1; j < (int)parameters->neutrallossesfortheoreticalspectra.size(); j++) {
+			description = (*thpeaks)[i].description;
+			description = description.substr(0, description.find(':'));
 
-				skipneutralloss = false;
-				if (visibleneutralloss.compare("all") != 0) {
-					if ((j == -1) && (visibleneutralloss.compare("none") != 0)) {
-						skipneutralloss = true;
+			if (description.find('[') == string::npos) {
+				if (parameters->precursorcharge > 0) {
+					pos = description.find("+ ");
+					if (pos != string::npos) {
+						description = description.substr(pos + 2);
+					}
+					else {
+						continue;
+					}
+				}
+				else {
+					pos = description.find("- ");
+					if (pos != string::npos) {
+						description = description.substr(pos + 2);
 					}
-					if ((j >= 0) && (parameters->neutrallossesdefinitions[parameters->neutrallossesfortheoreticalspectra[j]].summary.compare(visibleneutralloss) != 0)) {
-						skipneutralloss = true;
+					else {
+						continue;
 					}
 				}
 
-				if (!skipiontype && !skipneutralloss) {
+				if (visibleionseries.empty() || (!visibleionseries.empty() && (parameters->iondefinitions[(*thpeaks)[i].iontype].name.compare(visibleionseries) == 0))) {
+
+					if ((visibleneutralloss.compare("all") == 0)
+						|| ((visibleneutralloss.compare("none") == 0) && (description.find(" -") == string::npos))
+						|| ((visibleneutralloss.compare("all") != 0) && (visibleneutralloss.compare("none") != 0) && (description.substr(description.find(" -") + 2).compare(visibleneutralloss) == 0))) {
+
+						rotid = (*thpeaks)[i].rotationid;
+						if ((rotid >= 0) && ((visiblerotationid == -1) || (visiblerotationid == rotid / 6))) {				
+
+							if ((nterminal && parameters->iondefinitions[(*thpeaks)[i].iontype].nterminal) || (!nterminal && parameters->iondefinitions[(*thpeaks)[i].iontype].cterminal)) {
 
-					if ((nterminal && parameters->iondefinitions[parameters->ionsfortheoreticalspectra[i]].nterminal) || (!nterminal && parameters->iondefinitions[parameters->ionsfortheoreticalspectra[i]].cterminal)) {
-						k = 0;
-						while (k < branchstart) {
-							if (theoreticalspectrum->getVisualCoverage()[coverageindex].series[k] > 0) {
-								name = theoreticalspectrum->getVisualCoverage()[coverageindex].name.substr(0, theoreticalspectrum->getVisualCoverage()[coverageindex].name.rfind('_') + 1);
-								name += parameters->iondefinitions[parameters->ionsfortheoreticalspectra[i]].name[0] + to_string(k + 1) + parameters->iondefinitions[parameters->ionsfortheoreticalspectra[i]].name.substr(1);
-								if (j >= 0) {
-									name += "-" + parameters->neutrallossesdefinitions[parameters->neutrallossesfortheoreticalspectra[j]].summary;
+								serid = (*thpeaks)[i].seriesid;
+								if ((serid >= 0) && (serid < branchstart)) {
+									insertLabel(labels, centerx + 40, topmargin + verticalstep * serid + verticalstep / 2 - verticalstep / 8, description, false);
 								}
-								insertLabel(labels, centerx + 40, topmargin + verticalstep * k + verticalstep / 2 - verticalstep / 8, name, false);
+
 							}
-							k++;
+
 						}
+
 					}
 
 				}
 
-				coverageindex++;
-
 			}
 
 		}
@@ -66,56 +75,63 @@ void generateBranchLabelsDown(bool nterminal, int rotationid, unordered_set<cIon
 }
 
 
-void generateBranchLabelsUp(bool nterminal, int rotationid, unordered_set<cIonLabel, hash_cIonLabel>& labels, cParameters* parameters, cTheoreticalSpectrum* theoreticalspectrum, int centerx, int topmargin, int horizontalstep, int verticalstep, string visibleionseries, string visibleneutralloss, int visiblerotationid, int branchend) {
-	string name;
-	int k;
-	int count;
-	int coverageindex = rotationid * (int)parameters->ionsfortheoreticalspectra.size() * (parameters->numberofgeneratedneutrallosses + 1);
-	bool skipiontype, skipneutralloss;
+void generateBranchLabelsUp(bool nterminal, int rotationid, unordered_set<cIonLabel, hash_cIonLabel>& labels, cParameters* parameters, cTheoreticalSpectrum* theoreticalspectrum, int centerx, int topmargin, int horizontalstep, int verticalstep, string visibleionseries, string visibleneutralloss, int visiblerotationid, int branchend, int fragmentend) {
 
-	if ((visiblerotationid == -1) || (visiblerotationid == rotationid / 6)) {
+	cPeaksList* thpeaks = theoreticalspectrum->getTheoreticalPeaks();
+	string description;
+	size_t pos;
+	int rotid, serid;
+	for (int i = 0; i < thpeaks->size(); i++) {
 
-		for (int i = 0; i < (int)parameters->ionsfortheoreticalspectra.size(); i++) {
+		if (((*thpeaks)[i].matched > 0) && ((*thpeaks)[i].rotationid == rotationid)) {
 
-			skipiontype = false;
-			if ((visibleionseries.compare("") != 0) && (parameters->iondefinitions[parameters->ionsfortheoreticalspectra[i]].name.compare(visibleionseries) != 0)) {
-				skipiontype = true;
-			}
-
-			for (int j = -1; j < (int)parameters->neutrallossesfortheoreticalspectra.size(); j++) {
+			description = (*thpeaks)[i].description;
+			description = description.substr(0, description.find(':'));
 
-				skipneutralloss = false;
-				if (visibleneutralloss.compare("all") != 0) {
-					if ((j == -1) && (visibleneutralloss.compare("none") != 0)) {
-						skipneutralloss = true;
+			if (description.find('[') == string::npos) {
+				if (parameters->precursorcharge > 0) {
+					pos = description.find("+ ");
+					if (pos != string::npos) {
+						description = description.substr(pos + 2);
+					}
+					else {
+						continue;
+					}
+				}
+				else {
+					pos = description.find("- ");
+					if (pos != string::npos) {
+						description = description.substr(pos + 2);
 					}
-					if ((j >= 0) && (parameters->neutrallossesdefinitions[parameters->neutrallossesfortheoreticalspectra[j]].summary.compare(visibleneutralloss) != 0)) {
-						skipneutralloss = true;
+					else {
+						continue;
 					}
 				}
 
-				if (!skipiontype && !skipneutralloss) {
-
-					if ((nterminal && parameters->iondefinitions[parameters->ionsfortheoreticalspectra[i]].nterminal) || (!nterminal && parameters->iondefinitions[parameters->ionsfortheoreticalspectra[i]].cterminal)) {
-						k = 0;
-						count = (int)theoreticalspectrum->getVisualCoverage()[coverageindex].series.size() - branchend;
-						while (k < count) {
-							if (theoreticalspectrum->getVisualCoverage()[coverageindex].series[k + branchend] > 0) {
-								name = theoreticalspectrum->getVisualCoverage()[coverageindex].name.substr(0, theoreticalspectrum->getVisualCoverage()[coverageindex].name.rfind('_') + 1);
-								name += parameters->iondefinitions[parameters->ionsfortheoreticalspectra[i]].name[0] + to_string(k + branchend + 1) + parameters->iondefinitions[parameters->ionsfortheoreticalspectra[i]].name.substr(1);
-								if (j >= 0) {
-									name += "-" + parameters->neutrallossesdefinitions[parameters->neutrallossesfortheoreticalspectra[j]].summary;
+				if (visibleionseries.empty() || (!visibleionseries.empty() && (parameters->iondefinitions[(*thpeaks)[i].iontype].name.compare(visibleionseries) == 0))) {
+
+					if ((visibleneutralloss.compare("all") == 0)
+						|| ((visibleneutralloss.compare("none") == 0) && (description.find(" -") == string::npos))
+						|| ((visibleneutralloss.compare("all") != 0) && (visibleneutralloss.compare("none") != 0) && (description.substr(description.find(" -") + 2).compare(visibleneutralloss) == 0))) {
+
+						rotid = (*thpeaks)[i].rotationid;
+						if ((rotid >= 0) && ((visiblerotationid == -1) || (visiblerotationid == rotid / 6))) {
+
+							if ((nterminal && parameters->iondefinitions[(*thpeaks)[i].iontype].nterminal) || (!nterminal && parameters->iondefinitions[(*thpeaks)[i].iontype].cterminal)) {
+
+								serid = (*thpeaks)[i].seriesid;
+								if ((serid >= 0) && (serid >= branchend) && (serid < fragmentend)) {
+									insertLabel(labels, centerx - 40, topmargin + verticalstep * (fragmentend - serid - 1) + verticalstep / 2, description, true);
 								}
-								insertLabel(labels, centerx - 40, topmargin + verticalstep * (count - k - 1) + verticalstep / 2, name, true);
+
 							}
-							k++;
+
 						}
+
 					}
 
 				}
 
-				coverageindex++;
-
 			}
 
 		}
@@ -284,7 +300,7 @@ void cBranchCyclicWidget::paint(QPainter& painter) {
 	int linesize = 20;
 	int cornerlinesize = horizontalstep/8;
 
-	paintCircle(painter, backboneacronyms, centerx, centery, radius, angle, horizontalstep, linesize, cornerlinesize, theoreticalspectrum->getVisualCoverage().size() > 0, visiblerotationid, labels);
+	paintCircle(painter, backboneacronyms, centerx, centery, radius, angle, horizontalstep, linesize, cornerlinesize, theoreticalspectrum->getTheoreticalPeaks()->size() > 0, visiblerotationid, labels);
 
 
 	// paint the branch
@@ -297,7 +313,7 @@ void cBranchCyclicWidget::paint(QPainter& painter) {
 			painter.drawText(centerx - horizontalstep/3, topmargin + verticalstep*i, horizontalstep*2/3, 20, Qt::AlignCenter, branchacronyms[branchsize - i - 1].c_str());
 		}	
 
-		if (theoreticalspectrum->getVisualCoverage().size() > 0) {
+		if (theoreticalspectrum->getTheoreticalPeaks()->size() > 0) {
 			painter.drawText(centerx - horizontalstep/3, topmargin + verticalstep*i - 20, horizontalstep*2/3, 20, Qt::AlignLeft, to_string(backbonesize + branchsize - i).c_str());
 		}
 
@@ -307,7 +323,7 @@ void cBranchCyclicWidget::paint(QPainter& painter) {
 		painter.setPen(QPen(Qt::black, 2, Qt::SolidLine));
 		painter.drawLine(centerx, topmargin + verticalstep*i + 20, centerx, topmargin + verticalstep*i + verticalstep);
 
-		if (theoreticalspectrum->getVisualCoverage().size() > 0) {
+		if (theoreticalspectrum->getTheoreticalPeaks()->size() > 0) {
 			painter.setPen(QPen(Qt::black, 2, Qt::DashLine));
 			painter.drawLine(centerx - 20, topmargin + verticalstep*i + (verticalstep + 10)/2, centerx + 20, topmargin + verticalstep*i + (verticalstep + 10)/2);	
 			painter.drawLine(centerx - 20, topmargin + verticalstep*i + (verticalstep + 10)/2, centerx - 20, topmargin + verticalstep*i + (verticalstep + 10)/2 + verticalstep/8);
@@ -321,7 +337,7 @@ void cBranchCyclicWidget::paint(QPainter& painter) {
 	}
 
 
-	if (parameters && !hidelabels && (theoreticalspectrum->getVisualCoverage().size() > 0)) {
+	if (parameters && !hidelabels && (theoreticalspectrum->getTheoreticalPeaks()->size() > 0)) {
 
 		// get branch-cyclic rotations
 		vector<cCandidate> branchcyclicrotations;
@@ -335,13 +351,13 @@ void cBranchCyclicWidget::paint(QPainter& painter) {
 		}
 
 		int rotationid;
-		int half = (int)theoreticalspectrum->getVisualCoverage().size() / (int)parameters->ionsfortheoreticalspectra.size() / (parameters->numberofgeneratedneutrallosses + 1) / 2;
+		int half = backbonesize * 6;
 		for (int i = 0; i < half; i++) {
-		
+
 			if ((visibletrotationid != -1) && (visibletrotationid != i % 6)) {
 				continue;
 			}
-		
+	
 			if (i/6 == 0) {
 				rotationid = half/6;
 			}
@@ -349,36 +365,35 @@ void cBranchCyclicWidget::paint(QPainter& painter) {
 				rotationid = 2*half/6 - i/6;
 			}
 		
-			switch (i % 6)
-			{
-			case 0:
-				generateCyclicLabelsToRight(true, i, i/6, 0, backbonesize + branchsize - 1, backbonesize, labels, parameters, theoreticalspectrum, centerx, centery, radius, angle, linesize, cornerlinesize, visibleionseries, visibleneutralloss, visiblerotationid, trotationsofbranchcyclicrotations[i/6][0].middlebranchstart, trotationsofbranchcyclicrotations[i/6][0].middlebranchend);
-				break;
-			case 1:
-				generateBranchLabelsDown(true, i, labels, parameters, theoreticalspectrum, centerx, topmargin, horizontalstep, verticalstep, visibleionseries, visibleneutralloss, visiblerotationid, trotationsofbranchcyclicrotations[i/6][1].middlebranchstart);
-				generateCyclicLabelsToRight(true, i, -1, trotationsofbranchcyclicrotations[i/6][1].middlebranchend, backbonesize + branchsize - 1, backbonesize, labels, parameters, theoreticalspectrum, centerx, centery, radius, angle, linesize, cornerlinesize, visibleionseries, visibleneutralloss, visiblerotationid, trotationsofbranchcyclicrotations[i/6][1].middlebranchstart, trotationsofbranchcyclicrotations[i/6][1].middlebranchend);
-				break;
-			case 2:
-				generateCyclicLabelsToRight(true, rotationid*6 + 2, i/6, 0, backbonesize + branchsize - 1, backbonesize, labels, parameters, theoreticalspectrum, centerx, centery, radius, angle, linesize, cornerlinesize, visibleionseries, visibleneutralloss, visiblerotationid, trotationsofbranchcyclicrotations[rotationid][2].middlebranchstart, trotationsofbranchcyclicrotations[rotationid][2].middlebranchend);
-				break;
-			case 3:
-				generateCyclicLabelsToRight(true, i, i/6, 0, trotationsofbranchcyclicrotations[i/6][3].middlebranchstart, backbonesize, labels, parameters, theoreticalspectrum, centerx, centery, radius, angle, linesize, cornerlinesize, visibleionseries, visibleneutralloss, visiblerotationid, trotationsofbranchcyclicrotations[i/6][3].middlebranchstart, trotationsofbranchcyclicrotations[i/6][3].middlebranchend);
-				generateBranchLabelsUp(true, i, labels, parameters, theoreticalspectrum, centerx, topmargin, horizontalstep, verticalstep, visibleionseries, visibleneutralloss, visiblerotationid, trotationsofbranchcyclicrotations[i/6][3].middlebranchend);
-				generateBranchLabelsDown(false, i, labels, parameters, theoreticalspectrum, centerx, topmargin, horizontalstep, verticalstep, visibleionseries, visibleneutralloss, visiblerotationid, trotationsofbranchcyclicrotations[i/6][4].middlebranchstart);
-				generateCyclicLabelsToLeft(false, i, 0, trotationsofbranchcyclicrotations[i/6][4].middlebranchend, backbonesize + branchsize - 1, backbonesize, labels, parameters, theoreticalspectrum, centerx, centery, radius, angle, linesize, cornerlinesize, visibleionseries, visibleneutralloss, visiblerotationid, trotationsofbranchcyclicrotations[i/6][4].middlebranchstart, trotationsofbranchcyclicrotations[i/6][4].middlebranchend);
-				break;
-			case 4:
-				generateBranchLabelsDown(true, i, labels, parameters, theoreticalspectrum, centerx, topmargin, horizontalstep, verticalstep, visibleionseries, visibleneutralloss, visiblerotationid, trotationsofbranchcyclicrotations[i/6][4].middlebranchstart);
-				generateCyclicLabelsToLeft(true, i, 0, trotationsofbranchcyclicrotations[i/6][4].middlebranchend, backbonesize + branchsize - 1, backbonesize, labels, parameters, theoreticalspectrum, centerx, centery, radius, angle, linesize, cornerlinesize, visibleionseries, visibleneutralloss, visiblerotationid, trotationsofbranchcyclicrotations[i/6][4].middlebranchstart, trotationsofbranchcyclicrotations[i/6][4].middlebranchend);
-				break;
-			case 5:
-				generateCyclicLabelsToRight(true, rotationid*6 + 5, i/6, 0, trotationsofbranchcyclicrotations[rotationid][5].middlebranchstart, backbonesize, labels, parameters, theoreticalspectrum, centerx, centery, radius, angle, linesize, cornerlinesize, visibleionseries, visibleneutralloss, visiblerotationid, trotationsofbranchcyclicrotations[rotationid][5].middlebranchstart, trotationsofbranchcyclicrotations[rotationid][5].middlebranchend);
-				generateBranchLabelsUp(true, i, labels, parameters, theoreticalspectrum, centerx, topmargin, horizontalstep, verticalstep, visibleionseries, visibleneutralloss, visiblerotationid, trotationsofbranchcyclicrotations[i/6][5].middlebranchend);
-				generateBranchLabelsDown(false, i, labels, parameters, theoreticalspectrum, centerx, topmargin, horizontalstep, verticalstep, visibleionseries, visibleneutralloss, visiblerotationid, trotationsofbranchcyclicrotations[i/6][1].middlebranchstart);
-				generateCyclicLabelsToRight(false, i, -1, trotationsofbranchcyclicrotations[i/6][1].middlebranchend, backbonesize + branchsize - 1, backbonesize, labels, parameters, theoreticalspectrum, centerx, centery, radius, angle, linesize, cornerlinesize, visibleionseries, visibleneutralloss, visiblerotationid, trotationsofbranchcyclicrotations[i/6][1].middlebranchstart, trotationsofbranchcyclicrotations[i/6][1].middlebranchend);
-				break;
-			default:
-				break;
+			switch (i % 6) {
+				case 0:
+					generateCyclicLabelsToRight(true, i, i/6, 0, backbonesize + branchsize - 1, backbonesize, labels, parameters, theoreticalspectrum, centerx, centery, radius, angle, linesize, cornerlinesize, visibleionseries, visibleneutralloss, visiblerotationid, trotationsofbranchcyclicrotations[i/6][0].middlebranchstart, trotationsofbranchcyclicrotations[i/6][0].middlebranchend);
+					break;
+				case 1:
+					generateBranchLabelsDown(true, i, labels, parameters, theoreticalspectrum, centerx, topmargin, horizontalstep, verticalstep, visibleionseries, visibleneutralloss, visiblerotationid, trotationsofbranchcyclicrotations[i/6][1].middlebranchstart);
+					generateCyclicLabelsToRight(true, i, -1, trotationsofbranchcyclicrotations[i/6][1].middlebranchend, backbonesize + branchsize - 1, backbonesize, labels, parameters, theoreticalspectrum, centerx, centery, radius, angle, linesize, cornerlinesize, visibleionseries, visibleneutralloss, visiblerotationid, trotationsofbranchcyclicrotations[i/6][1].middlebranchstart, trotationsofbranchcyclicrotations[i/6][1].middlebranchend);
+					break;
+				case 2:
+					generateCyclicLabelsToRight(true, rotationid*6 + 2, i/6, 0, backbonesize + branchsize - 1, backbonesize, labels, parameters, theoreticalspectrum, centerx, centery, radius, angle, linesize, cornerlinesize, visibleionseries, visibleneutralloss, visiblerotationid, trotationsofbranchcyclicrotations[rotationid][2].middlebranchstart, trotationsofbranchcyclicrotations[rotationid][2].middlebranchend);
+					break;
+				case 3:
+					generateCyclicLabelsToRight(true, i, i/6, 0, trotationsofbranchcyclicrotations[i/6][3].middlebranchstart, backbonesize, labels, parameters, theoreticalspectrum, centerx, centery, radius, angle, linesize, cornerlinesize, visibleionseries, visibleneutralloss, visiblerotationid, trotationsofbranchcyclicrotations[i/6][3].middlebranchstart, trotationsofbranchcyclicrotations[i/6][3].middlebranchend);
+					generateBranchLabelsUp(true, i, labels, parameters, theoreticalspectrum, centerx, topmargin, horizontalstep, verticalstep, visibleionseries, visibleneutralloss, visiblerotationid, trotationsofbranchcyclicrotations[i/6][3].middlebranchend, backbonesize + branchsize - 1);
+					generateBranchLabelsDown(false, i, labels, parameters, theoreticalspectrum, centerx, topmargin, horizontalstep, verticalstep, visibleionseries, visibleneutralloss, visiblerotationid, trotationsofbranchcyclicrotations[i/6][4].middlebranchstart);
+					generateCyclicLabelsToLeft(false, i, 0, trotationsofbranchcyclicrotations[i/6][4].middlebranchend, backbonesize + branchsize - 1, backbonesize, labels, parameters, theoreticalspectrum, centerx, centery, radius, angle, linesize, cornerlinesize, visibleionseries, visibleneutralloss, visiblerotationid, trotationsofbranchcyclicrotations[i/6][4].middlebranchstart, trotationsofbranchcyclicrotations[i/6][4].middlebranchend);
+					break;
+				case 4:
+					generateBranchLabelsDown(true, i, labels, parameters, theoreticalspectrum, centerx, topmargin, horizontalstep, verticalstep, visibleionseries, visibleneutralloss, visiblerotationid, trotationsofbranchcyclicrotations[i/6][4].middlebranchstart);
+					generateCyclicLabelsToLeft(true, i, 0, trotationsofbranchcyclicrotations[i/6][4].middlebranchend, backbonesize + branchsize - 1, backbonesize, labels, parameters, theoreticalspectrum, centerx, centery, radius, angle, linesize, cornerlinesize, visibleionseries, visibleneutralloss, visiblerotationid, trotationsofbranchcyclicrotations[i/6][4].middlebranchstart, trotationsofbranchcyclicrotations[i/6][4].middlebranchend);
+					break;
+				case 5:
+					generateCyclicLabelsToRight(true, rotationid*6 + 5, i/6, 0, trotationsofbranchcyclicrotations[rotationid][5].middlebranchstart, backbonesize, labels, parameters, theoreticalspectrum, centerx, centery, radius, angle, linesize, cornerlinesize, visibleionseries, visibleneutralloss, visiblerotationid, trotationsofbranchcyclicrotations[rotationid][5].middlebranchstart, trotationsofbranchcyclicrotations[rotationid][5].middlebranchend);
+					generateBranchLabelsUp(true, i, labels, parameters, theoreticalspectrum, centerx, topmargin, horizontalstep, verticalstep, visibleionseries, visibleneutralloss, visiblerotationid, trotationsofbranchcyclicrotations[i/6][5].middlebranchend, backbonesize + branchsize - 1);
+					generateBranchLabelsDown(false, i, labels, parameters, theoreticalspectrum, centerx, topmargin, horizontalstep, verticalstep, visibleionseries, visibleneutralloss, visiblerotationid, trotationsofbranchcyclicrotations[i/6][1].middlebranchstart);
+					generateCyclicLabelsToRight(false, i, -1, trotationsofbranchcyclicrotations[i/6][1].middlebranchend, backbonesize + branchsize - 1, backbonesize, labels, parameters, theoreticalspectrum, centerx, centery, radius, angle, linesize, cornerlinesize, visibleionseries, visibleneutralloss, visiblerotationid, trotationsofbranchcyclicrotations[i/6][1].middlebranchstart, trotationsofbranchcyclicrotations[i/6][1].middlebranchend);
+					break;
+				default:
+					break;
 			}
 
 		}
@@ -396,49 +411,40 @@ void cBranchCyclicWidget::paint(QPainter& painter) {
 				rotationid = 2*half/6 - i/6;
 			}
 
-			switch (i % 6)
-			{
-			case 0:
-				generateCyclicLabelsToLeft(true, i, i/6, 0, backbonesize + branchsize - 1, backbonesize, labels, parameters, theoreticalspectrum, centerx, centery, radius, angle, linesize, cornerlinesize, visibleionseries, visibleneutralloss, visiblerotationid, trotationsofbranchcyclicrotations[i/6][0].middlebranchstart, trotationsofbranchcyclicrotations[i/6][0].middlebranchend);
-				break;
-			case 1:
-				generateBranchLabelsDown(true, i, labels, parameters, theoreticalspectrum, centerx, topmargin, horizontalstep, verticalstep, visibleionseries, visibleneutralloss, visiblerotationid, trotationsofbranchcyclicrotations[i/6][1].middlebranchstart);
-				generateCyclicLabelsToLeft(true, i, 0, trotationsofbranchcyclicrotations[i/6][1].middlebranchend, backbonesize + branchsize - 1, backbonesize, labels, parameters, theoreticalspectrum, centerx, centery, radius, angle, linesize, cornerlinesize, visibleionseries, visibleneutralloss, visiblerotationid, trotationsofbranchcyclicrotations[i/6][1].middlebranchstart, trotationsofbranchcyclicrotations[i/6][1].middlebranchend);
-				break;
-			case 2:
-				generateCyclicLabelsToLeft(true, rotationid*6 + 2, i/6, 0, backbonesize + branchsize - 1, backbonesize, labels, parameters, theoreticalspectrum, centerx, centery, radius, angle, linesize, cornerlinesize, visibleionseries, visibleneutralloss, visiblerotationid, trotationsofbranchcyclicrotations[rotationid][2].middlebranchstart, trotationsofbranchcyclicrotations[rotationid][2].middlebranchend);
-				break;
-			case 3:
-				generateCyclicLabelsToLeft(true, i, i/6, 0, trotationsofbranchcyclicrotations[i/6][3].middlebranchstart, backbonesize, labels, parameters, theoreticalspectrum, centerx, centery, radius, angle, linesize, cornerlinesize, visibleionseries, visibleneutralloss, visiblerotationid, trotationsofbranchcyclicrotations[i/6][3].middlebranchstart, trotationsofbranchcyclicrotations[i/6][3].middlebranchend);
-				generateBranchLabelsUp(true, i, labels, parameters, theoreticalspectrum, centerx, topmargin, horizontalstep, verticalstep, visibleionseries, visibleneutralloss, visiblerotationid, trotationsofbranchcyclicrotations[i/6][3].middlebranchend);
-				generateBranchLabelsDown(false, i, labels, parameters, theoreticalspectrum, centerx, topmargin, horizontalstep, verticalstep, visibleionseries, visibleneutralloss, visiblerotationid, trotationsofbranchcyclicrotations[i/6][4].middlebranchstart);
-				generateCyclicLabelsToRight(false, i, -1, trotationsofbranchcyclicrotations[i/6][4].middlebranchend, backbonesize + branchsize - 1, backbonesize, labels, parameters, theoreticalspectrum, centerx, centery, radius, angle, linesize, cornerlinesize, visibleionseries, visibleneutralloss, visiblerotationid, trotationsofbranchcyclicrotations[i/6][4].middlebranchstart, trotationsofbranchcyclicrotations[i/6][4].middlebranchend);
-				break;
-			case 4:
-				generateBranchLabelsDown(true, i, labels, parameters, theoreticalspectrum, centerx, topmargin, horizontalstep, verticalstep, visibleionseries, visibleneutralloss, visiblerotationid, trotationsofbranchcyclicrotations[i/6][4].middlebranchstart);
-				generateCyclicLabelsToRight(true, i, -1, trotationsofbranchcyclicrotations[i/6][4].middlebranchend, backbonesize + branchsize - 1, backbonesize, labels, parameters, theoreticalspectrum, centerx, centery, radius, angle, linesize, cornerlinesize, visibleionseries, visibleneutralloss, visiblerotationid, trotationsofbranchcyclicrotations[i/6][4].middlebranchstart, trotationsofbranchcyclicrotations[i/6][4].middlebranchend);
-				break;
-			case 5:
-				generateCyclicLabelsToLeft(true, rotationid*6 + 5, i/6, 0, trotationsofbranchcyclicrotations[rotationid][5].middlebranchstart, backbonesize, labels, parameters, theoreticalspectrum, centerx, centery, radius, angle, linesize, cornerlinesize, visibleionseries, visibleneutralloss, visiblerotationid, trotationsofbranchcyclicrotations[rotationid][5].middlebranchstart, trotationsofbranchcyclicrotations[rotationid][5].middlebranchend);
-				generateBranchLabelsUp(true, i, labels, parameters, theoreticalspectrum, centerx, topmargin, horizontalstep, verticalstep, visibleionseries, visibleneutralloss, visiblerotationid, trotationsofbranchcyclicrotations[i/6][5].middlebranchend);
-				generateBranchLabelsDown(false, i, labels, parameters, theoreticalspectrum, centerx, topmargin, horizontalstep, verticalstep, visibleionseries, visibleneutralloss, visiblerotationid, trotationsofbranchcyclicrotations[i/6][1].middlebranchstart);
-				generateCyclicLabelsToLeft(false, i, 0, trotationsofbranchcyclicrotations[i/6][1].middlebranchend, backbonesize + branchsize - 1, backbonesize, labels, parameters, theoreticalspectrum, centerx, centery, radius, angle, linesize, cornerlinesize, visibleionseries, visibleneutralloss, visiblerotationid, trotationsofbranchcyclicrotations[i/6][1].middlebranchstart, trotationsofbranchcyclicrotations[i/6][1].middlebranchend);
-				break;
-			default:
-				break;
+			switch (i % 6) {
+				case 0:
+					generateCyclicLabelsToLeft(true, i, i/6, 0, backbonesize + branchsize - 1, backbonesize, labels, parameters, theoreticalspectrum, centerx, centery, radius, angle, linesize, cornerlinesize, visibleionseries, visibleneutralloss, visiblerotationid, trotationsofbranchcyclicrotations[i/6][0].middlebranchstart, trotationsofbranchcyclicrotations[i/6][0].middlebranchend);
+					break;
+				case 1:
+					generateBranchLabelsDown(true, i, labels, parameters, theoreticalspectrum, centerx, topmargin, horizontalstep, verticalstep, visibleionseries, visibleneutralloss, visiblerotationid, trotationsofbranchcyclicrotations[i/6][1].middlebranchstart);
+					generateCyclicLabelsToLeft(true, i, 0, trotationsofbranchcyclicrotations[i/6][1].middlebranchend, backbonesize + branchsize - 1, backbonesize, labels, parameters, theoreticalspectrum, centerx, centery, radius, angle, linesize, cornerlinesize, visibleionseries, visibleneutralloss, visiblerotationid, trotationsofbranchcyclicrotations[i/6][1].middlebranchstart, trotationsofbranchcyclicrotations[i/6][1].middlebranchend);
+					break;
+				case 2:
+					generateCyclicLabelsToLeft(true, rotationid*6 + 2, i/6, 0, backbonesize + branchsize - 1, backbonesize, labels, parameters, theoreticalspectrum, centerx, centery, radius, angle, linesize, cornerlinesize, visibleionseries, visibleneutralloss, visiblerotationid, trotationsofbranchcyclicrotations[rotationid][2].middlebranchstart, trotationsofbranchcyclicrotations[rotationid][2].middlebranchend);
+					break;
+				case 3:
+					generateCyclicLabelsToLeft(true, i, i/6, 0, trotationsofbranchcyclicrotations[i/6][3].middlebranchstart, backbonesize, labels, parameters, theoreticalspectrum, centerx, centery, radius, angle, linesize, cornerlinesize, visibleionseries, visibleneutralloss, visiblerotationid, trotationsofbranchcyclicrotations[i/6][3].middlebranchstart, trotationsofbranchcyclicrotations[i/6][3].middlebranchend);
+					generateBranchLabelsUp(true, i, labels, parameters, theoreticalspectrum, centerx, topmargin, horizontalstep, verticalstep, visibleionseries, visibleneutralloss, visiblerotationid, trotationsofbranchcyclicrotations[i/6][3].middlebranchend, backbonesize + branchsize - 1);
+					generateBranchLabelsDown(false, i, labels, parameters, theoreticalspectrum, centerx, topmargin, horizontalstep, verticalstep, visibleionseries, visibleneutralloss, visiblerotationid, trotationsofbranchcyclicrotations[i/6][4].middlebranchstart);
+					generateCyclicLabelsToRight(false, i, -1, trotationsofbranchcyclicrotations[i/6][4].middlebranchend, backbonesize + branchsize - 1, backbonesize, labels, parameters, theoreticalspectrum, centerx, centery, radius, angle, linesize, cornerlinesize, visibleionseries, visibleneutralloss, visiblerotationid, trotationsofbranchcyclicrotations[i/6][4].middlebranchstart, trotationsofbranchcyclicrotations[i/6][4].middlebranchend);
+					break;
+				case 4:
+					generateBranchLabelsDown(true, i, labels, parameters, theoreticalspectrum, centerx, topmargin, horizontalstep, verticalstep, visibleionseries, visibleneutralloss, visiblerotationid, trotationsofbranchcyclicrotations[i/6][4].middlebranchstart);
+					generateCyclicLabelsToRight(true, i, -1, trotationsofbranchcyclicrotations[i/6][4].middlebranchend, backbonesize + branchsize - 1, backbonesize, labels, parameters, theoreticalspectrum, centerx, centery, radius, angle, linesize, cornerlinesize, visibleionseries, visibleneutralloss, visiblerotationid, trotationsofbranchcyclicrotations[i/6][4].middlebranchstart, trotationsofbranchcyclicrotations[i/6][4].middlebranchend);
+					break;
+				case 5:
+					generateCyclicLabelsToLeft(true, rotationid*6 + 5, i/6, 0, trotationsofbranchcyclicrotations[rotationid][5].middlebranchstart, backbonesize, labels, parameters, theoreticalspectrum, centerx, centery, radius, angle, linesize, cornerlinesize, visibleionseries, visibleneutralloss, visiblerotationid, trotationsofbranchcyclicrotations[rotationid][5].middlebranchstart, trotationsofbranchcyclicrotations[rotationid][5].middlebranchend);
+					generateBranchLabelsUp(true, i, labels, parameters, theoreticalspectrum, centerx, topmargin, horizontalstep, verticalstep, visibleionseries, visibleneutralloss, visiblerotationid, trotationsofbranchcyclicrotations[i/6][5].middlebranchend, backbonesize + branchsize - 1);
+					generateBranchLabelsDown(false, i, labels, parameters, theoreticalspectrum, centerx, topmargin, horizontalstep, verticalstep, visibleionseries, visibleneutralloss, visiblerotationid, trotationsofbranchcyclicrotations[i/6][1].middlebranchstart);
+					generateCyclicLabelsToLeft(false, i, 0, trotationsofbranchcyclicrotations[i/6][1].middlebranchend, backbonesize + branchsize - 1, backbonesize, labels, parameters, theoreticalspectrum, centerx, centery, radius, angle, linesize, cornerlinesize, visibleionseries, visibleneutralloss, visiblerotationid, trotationsofbranchcyclicrotations[i/6][1].middlebranchstart, trotationsofbranchcyclicrotations[i/6][1].middlebranchend);
+					break;
+				default:
+					break;
 			}
 
 		}
 
-		painter.setPen(QPen(Qt::red, 2, Qt::SolidLine));
-		for (auto it = labels.begin(); it != labels.end(); ++it) {
-			if (it->alignright) {
-				painter.drawText(it->x - fm.width(it->label.c_str()), it->y, fm.width(it->label.c_str()), 20, Qt::AlignLeft, it->label.c_str());
-			}
-			else {
-				painter.drawText(it->x, it->y, width(), 20, Qt::AlignLeft, it->label.c_str());
-			}
-		}
+		drawLabels(painter, labels, width());
 
 	}
 
diff --git a/CycloBranch/gui/cBranchCyclicWidget.h b/CycloBranch/gui/cBranchCyclicWidget.h
index 605d6a7..c4d3d04 100644
--- a/CycloBranch/gui/cBranchCyclicWidget.h
+++ b/CycloBranch/gui/cBranchCyclicWidget.h
@@ -54,8 +54,9 @@ void generateBranchLabelsDown(bool nterminal, int rotationid, unordered_set<cIon
 	\param visibleneutralloss name of a neutral loss to be visualized
 	\param visiblerotationid id of a rotation whose fragment ions are visualized
 	\param branchend end position of a branch
+	\param fragmentend last fragment to draw
 */ 
-void generateBranchLabelsUp(bool nterminal, int rotationid, unordered_set<cIonLabel, hash_cIonLabel>& labels, cParameters* parameters, cTheoreticalSpectrum* theoreticalspectrum, int centerx, int topmargin, int horizontalstep, int verticalstep, string visibleionseries, string visibleneutralloss, int visiblerotationid, int branchend);
+void generateBranchLabelsUp(bool nterminal, int rotationid, unordered_set<cIonLabel, hash_cIonLabel>& labels, cParameters* parameters, cTheoreticalSpectrum* theoreticalspectrum, int centerx, int topmargin, int horizontalstep, int verticalstep, string visibleionseries, string visibleneutralloss, int visiblerotationid, int branchend, int fragmentend);
 
 
 /**
diff --git a/CycloBranch/gui/cBranchedWidget.cpp b/CycloBranch/gui/cBranchedWidget.cpp
index 443bbae..d88701d 100644
--- a/CycloBranch/gui/cBranchedWidget.cpp
+++ b/CycloBranch/gui/cBranchedWidget.cpp
@@ -170,7 +170,7 @@ void cBranchedWidget::paint(QPainter& painter) {
 		if (i < backbonesize - 1) {
 			painter.setPen(QPen(Qt::black, 2, Qt::SolidLine));
 			painter.drawLine(leftmargin + horizontalstep/4 + horizontalstep*i + horizontalstep/2, topmargin + verticalstep*branchsize + 11, leftmargin + horizontalstep/4 + horizontalstep*(i + 1), topmargin + verticalstep*branchsize + 11);
-			if (theoreticalspectrum->getVisualCoverage().size() > 0) {
+			if (theoreticalspectrum->getTheoreticalPeaks()->size() > 0) {
 				painter.setPen(QPen(Qt::black, 2, Qt::DashLine));
 				painter.drawLine(leftmargin + horizontalstep*(i + 1), topmargin + verticalstep*branchsize - 10, leftmargin + horizontalstep*(i + 1), topmargin + verticalstep*branchsize + 30);	
 				painter.drawLine(leftmargin + horizontalstep/4 + horizontalstep/8 + horizontalstep*i + horizontalstep/2, topmargin + verticalstep*branchsize - 10, leftmargin + horizontalstep*(i + 1), topmargin + verticalstep*branchsize - 10);
@@ -193,7 +193,7 @@ void cBranchedWidget::paint(QPainter& painter) {
 
 		painter.setPen(QPen(Qt::black, 2, Qt::SolidLine));
 		painter.drawLine(leftmargin + horizontalstep/2 + horizontalstep*tpermutations[0].middlebranchstart, topmargin + verticalstep*i + 20, leftmargin + horizontalstep/2 + horizontalstep*tpermutations[0].middlebranchstart, topmargin + verticalstep*i + verticalstep);
-		if (theoreticalspectrum->getVisualCoverage().size() > 0) {
+		if (theoreticalspectrum->getTheoreticalPeaks()->size() > 0) {
 			painter.setPen(QPen(Qt::black, 2, Qt::DashLine));
 			painter.drawLine(leftmargin + horizontalstep/2 + horizontalstep*tpermutations[0].middlebranchstart - 20, topmargin + verticalstep*i + (verticalstep + 10)/2, leftmargin + horizontalstep/2 + horizontalstep*tpermutations[0].middlebranchstart + 20, topmargin + verticalstep*i + (verticalstep + 10)/2);	
 			painter.drawLine(leftmargin + horizontalstep/2 + horizontalstep*tpermutations[0].middlebranchstart - 20, topmargin + verticalstep*i + (verticalstep + 10)/2, leftmargin + horizontalstep/2 + horizontalstep*tpermutations[0].middlebranchstart - 20, topmargin + verticalstep*i + (verticalstep + 10)/2 + verticalstep/8);
@@ -201,303 +201,180 @@ void cBranchedWidget::paint(QPainter& painter) {
 		}
 	}
 
-	if (parameters && !hidelabels && (theoreticalspectrum->getVisualCoverage().size() > 0)) {
+	if (parameters && !hidelabels && theoreticalspectrum->getTheoreticalPeaks()) {
 	
 		unordered_set<cIonLabel, hash_cIonLabel> labels;
 		labels.clear();
 
-		int position;
-		string name;
-		int len = (int)theoreticalspectrum->getVisualCoverage()[0].series.size();
-		int coverageindex;
-		bool skipiontype, skipneutralloss;
+		cPeaksList* thpeaks = theoreticalspectrum->getTheoreticalPeaks();
+		string description;
+		size_t pos;
+		int rotid, serid;
+		for (int i = 0; i < thpeaks->size(); i++) {
 
-		for (int i = 0; i < 6; i++) {
+			if ((*thpeaks)[i].matched > 0) {
 
-			if ((visibletrotationid != -1) && (visibletrotationid != i)) {
-				continue;
-			}
-
-			coverageindex = i * (int)parameters->ionsfortheoreticalspectra.size() * (parameters->numberofgeneratedneutrallosses + 1);
+				description = (*thpeaks)[i].description;
+				description = description.substr(0, description.find(':'));
 
-			for (int j = 0; j < (int)parameters->ionsfortheoreticalspectra.size(); j++) {
-
-				skipiontype = false;
-				if ((visibleionseries.compare("") != 0) && (parameters->iondefinitions[parameters->ionsfortheoreticalspectra[j]].name.compare(visibleionseries) != 0)) {
-					skipiontype = true;
-				}
-			
-				for (int k = -1; k < (int)parameters->neutrallossesfortheoreticalspectra.size(); k++) {
-
-					skipneutralloss = false;
-					if (visibleneutralloss.compare("all") != 0) {
-						if ((k == -1) && (visibleneutralloss.compare("none") != 0)) {
-							skipneutralloss = true;
+				if (description.find('[') == string::npos) {
+					if (parameters->precursorcharge > 0) {
+						pos = description.find("+ ");
+						if (pos != string::npos) {
+							description = description.substr(pos + 2);
 						}
-						if ((k >= 0) && (parameters->neutrallossesdefinitions[parameters->neutrallossesfortheoreticalspectra[k]].summary.compare(visibleneutralloss) != 0)) {
-							skipneutralloss = true;
+						else {
+							continue;
 						}
 					}
-
-					if (!skipiontype && !skipneutralloss) {
-
-						position = 0;
-						if (parameters->iondefinitions[parameters->ionsfortheoreticalspectra[j]].nterminal) {
-							for (int m = 0; m < len; m++) {
-								switch (i)
-								{
-								case 0:
-									if ((m < tpermutations[i].middlebranchstart) || (m >= tpermutations[i].middlebranchend)) {
-										if (theoreticalspectrum->getVisualCoverage()[coverageindex].series[m] > 0) {
-											name = to_string(i + 1) + "_" + parameters->iondefinitions[parameters->ionsfortheoreticalspectra[j]].name[0] + to_string(m + 1) + parameters->iondefinitions[parameters->ionsfortheoreticalspectra[j]].name.substr(1);
-											if (k >= 0) {
-												name += "-" + parameters->neutrallossesdefinitions[parameters->neutrallossesfortheoreticalspectra[k]].summary;
-											}
-											insertLabel(labels, leftmargin + horizontalstep / 4 + horizontalstep / 8 + horizontalstep * position + horizontalstep / 2, topmargin + verticalstep * branchsize - 35, name, false);
-										}
-										position++;
-									}
-									break;
-								case 1:
-									if (m < tpermutations[i].middlebranchstart) {
-										if (theoreticalspectrum->getVisualCoverage()[coverageindex].series[m] > 0) {
-											name = to_string(i + 1) + "_" + parameters->iondefinitions[parameters->ionsfortheoreticalspectra[j]].name[0] + to_string(m + 1) + parameters->iondefinitions[parameters->ionsfortheoreticalspectra[j]].name.substr(1);
-											if (k >= 0) {
-												name += "-" + parameters->neutrallossesdefinitions[parameters->neutrallossesfortheoreticalspectra[k]].summary;
-											}
-											insertLabel(labels, leftmargin + horizontalstep / 2 + horizontalstep * tpermutations[0].middlebranchstart + 25, topmargin + verticalstep * m + verticalstep / 2 - verticalstep / 8, name, false);
-										}
-									}
-									if (m >= tpermutations[i].middlebranchend) {
-										if (theoreticalspectrum->getVisualCoverage()[coverageindex].series[m] > 0) {
-											name = to_string(i + 1) + "_" + parameters->iondefinitions[parameters->ionsfortheoreticalspectra[j]].name[0] + to_string(m + 1) + parameters->iondefinitions[parameters->ionsfortheoreticalspectra[j]].name.substr(1);
-											if (k >= 0) {
-												name += "-" + parameters->neutrallossesdefinitions[parameters->neutrallossesfortheoreticalspectra[k]].summary;
-											}
-											insertLabel(labels, leftmargin + horizontalstep / 4 + horizontalstep / 8 + horizontalstep * (position + tpermutations[i].middlebranchend - tpermutations[i].middlebranchstart) + horizontalstep / 2, topmargin + verticalstep * branchsize - 35, name, false);
-										}
-										position++;
-									}
-									break;
-								case 2:
-									if ((m < tpermutations[i].middlebranchstart) || (m >= tpermutations[i].middlebranchend)) {
-										if (theoreticalspectrum->getVisualCoverage()[coverageindex].series[m] > 0) {
-											name = to_string(i + 1) + "_" + parameters->iondefinitions[parameters->ionsfortheoreticalspectra[j]].name[0] + to_string(m + 1) + parameters->iondefinitions[parameters->ionsfortheoreticalspectra[j]].name.substr(1);
-											if (k >= 0) {
-												name += "-" + parameters->neutrallossesdefinitions[parameters->neutrallossesfortheoreticalspectra[k]].summary;
-											}
-											insertLabel(labels, leftmargin + horizontalstep * (backbonesize - position - 2 + 1), topmargin + verticalstep * branchsize + 35, name, false);
-										}
-										position++;
-									}
-									break;
-								case 3:
-									if (m < tpermutations[i].middlebranchstart) {
-										if (theoreticalspectrum->getVisualCoverage()[coverageindex].series[m] > 0) {
-											name = to_string(i + 1) + "_" + parameters->iondefinitions[parameters->ionsfortheoreticalspectra[j]].name[0] + to_string(m + 1) + parameters->iondefinitions[parameters->ionsfortheoreticalspectra[j]].name.substr(1);
-											if (k >= 0) {
-												name += "-" + parameters->neutrallossesdefinitions[parameters->neutrallossesfortheoreticalspectra[k]].summary;
-											}
-											insertLabel(labels, leftmargin + horizontalstep / 4 + horizontalstep / 8 + horizontalstep * position + horizontalstep / 2, topmargin + verticalstep * branchsize - 35, name, false);
-										}
-										position++;
-									}
-									if (m >= tpermutations[i].middlebranchend) {
-										if (theoreticalspectrum->getVisualCoverage()[coverageindex].series[m] > 0) {
-											name = to_string(i + 1) + "_" + parameters->iondefinitions[parameters->ionsfortheoreticalspectra[j]].name[0] + to_string(m + 1) + parameters->iondefinitions[parameters->ionsfortheoreticalspectra[j]].name.substr(1);
-											if (k >= 0) {
-												name += "-" + parameters->neutrallossesdefinitions[parameters->neutrallossesfortheoreticalspectra[k]].summary;
-											}
-											insertLabel(labels, leftmargin + horizontalstep / 2 + horizontalstep * tpermutations[0].middlebranchstart - 25, topmargin + verticalstep * (branchsize - m - 2 + backbonesize) + verticalstep / 2, name, true);
-										}
-									}
-									break;
-								case 4:
-									if (m < tpermutations[i].middlebranchstart) {
-										if (theoreticalspectrum->getVisualCoverage()[coverageindex].series[m] > 0) {
-											name = to_string(i + 1) + "_" + parameters->iondefinitions[parameters->ionsfortheoreticalspectra[j]].name[0] + to_string(m + 1) + parameters->iondefinitions[parameters->ionsfortheoreticalspectra[j]].name.substr(1);
-											if (k >= 0) {
-												name += "-" + parameters->neutrallossesdefinitions[parameters->neutrallossesfortheoreticalspectra[k]].summary;
-											}
-											insertLabel(labels, leftmargin + horizontalstep / 2 + horizontalstep * tpermutations[0].middlebranchstart + 25, topmargin + verticalstep * m + verticalstep / 2 - verticalstep / 8, name, false);
-										}
-									}
-									if (m >= tpermutations[i].middlebranchend) {
-										if (theoreticalspectrum->getVisualCoverage()[coverageindex].series[m] > 0) {
-											name = to_string(i + 1) + "_" + parameters->iondefinitions[parameters->ionsfortheoreticalspectra[j]].name[0] + to_string(m + 1) + parameters->iondefinitions[parameters->ionsfortheoreticalspectra[j]].name.substr(1);
-											if (k >= 0) {
-												name += "-" + parameters->neutrallossesdefinitions[parameters->neutrallossesfortheoreticalspectra[k]].summary;
-											}
-											insertLabel(labels, leftmargin + horizontalstep * (backbonesize - tpermutations[i].middlebranchend + tpermutations[i].middlebranchstart - position - 2 + 1), topmargin + verticalstep * branchsize + 35, name, false);
-										}
-										position++;
-									}
-									break;
-								case 5:
-									if (m < tpermutations[i].middlebranchstart) {
-										if (theoreticalspectrum->getVisualCoverage()[coverageindex].series[m] > 0) {
-											name = to_string(i + 1) + "_" + parameters->iondefinitions[parameters->ionsfortheoreticalspectra[j]].name[0] + to_string(m + 1) + parameters->iondefinitions[parameters->ionsfortheoreticalspectra[j]].name.substr(1);
-											if (k >= 0) {
-												name += "-" + parameters->neutrallossesdefinitions[parameters->neutrallossesfortheoreticalspectra[k]].summary;
-											}
-											insertLabel(labels, leftmargin + horizontalstep * (backbonesize - position - 2 + 1), topmargin + verticalstep * branchsize + 35, name, false);
-										}
-										position++;
-									}
-									if (m >= tpermutations[i].middlebranchend) {
-										if (theoreticalspectrum->getVisualCoverage()[coverageindex].series[m] > 0) {
-											name = to_string(i + 1) + "_" + parameters->iondefinitions[parameters->ionsfortheoreticalspectra[j]].name[0] + to_string(m + 1) + parameters->iondefinitions[parameters->ionsfortheoreticalspectra[j]].name.substr(1);
-											if (k >= 0) {
-												name += "-" + parameters->neutrallossesdefinitions[parameters->neutrallossesfortheoreticalspectra[k]].summary;
-											}
-											insertLabel(labels, leftmargin + horizontalstep / 2 + horizontalstep * tpermutations[0].middlebranchstart - 25, topmargin + verticalstep * (branchsize - m - 2 + backbonesize) + verticalstep / 2, name, true);
-										}
-									}
-									break;
-								default:
-									break;
-								}
-							}
+					else {
+						pos = description.find("- ");
+						if (pos != string::npos) {
+							description = description.substr(pos + 2);
 						}
+						else {
+							continue;
+						}
+					}
 
-						position = 0;
-						if (parameters->iondefinitions[parameters->ionsfortheoreticalspectra[j]].cterminal) {
-							for (int m = len - 1; m >= 0; m--) {
-								switch (i)
-								{
-								case 0:
-									if ((m < tpermutations[i].middlebranchstart) || (m >= tpermutations[i].middlebranchend)) {
-										if (theoreticalspectrum->getVisualCoverage()[coverageindex].series[len - m - 1] > 0) {
-											name = to_string(i + 1) + "_" + parameters->iondefinitions[parameters->ionsfortheoreticalspectra[j]].name[0] + to_string(len - m) + parameters->iondefinitions[parameters->ionsfortheoreticalspectra[j]].name.substr(1);
-											if (k >= 0) {
-												name += "-" + parameters->neutrallossesdefinitions[parameters->neutrallossesfortheoreticalspectra[k]].summary;
-											}
-											insertLabel(labels, leftmargin + horizontalstep * (backbonesize - position - 1), topmargin + verticalstep * branchsize + 35, name, false);
-										}
-										position++;
-									}
-									break;
-								case 1:
-									if (m < tpermutations[i].middlebranchstart) {
-										if (theoreticalspectrum->getVisualCoverage()[coverageindex].series[len - m - 1] > 0) {
-											name = to_string(i + 1) + "_" + parameters->iondefinitions[parameters->ionsfortheoreticalspectra[j]].name[0] + to_string(len - m) + parameters->iondefinitions[parameters->ionsfortheoreticalspectra[j]].name.substr(1);
-											if (k >= 0) {
-												name += "-" + parameters->neutrallossesdefinitions[parameters->neutrallossesfortheoreticalspectra[k]].summary;
-											}
-											insertLabel(labels, leftmargin + horizontalstep / 2 + horizontalstep * tpermutations[0].middlebranchstart - 25, topmargin + verticalstep * m + verticalstep / 2, name, true);
-										}
-									}
-									if (m >= tpermutations[i].middlebranchend) {
-										if (theoreticalspectrum->getVisualCoverage()[coverageindex].series[len - m - 1] > 0) {
-											name = to_string(i + 1) + "_" + parameters->iondefinitions[parameters->ionsfortheoreticalspectra[j]].name[0] + to_string(len - m) + parameters->iondefinitions[parameters->ionsfortheoreticalspectra[j]].name.substr(1);
-											if (k >= 0) {
-												name += "-" + parameters->neutrallossesdefinitions[parameters->neutrallossesfortheoreticalspectra[k]].summary;
-											}
-											insertLabel(labels, leftmargin + horizontalstep * (backbonesize - position - 1), topmargin + verticalstep * branchsize + 35, name, false);
-										}
-										position++;
-									}
-									break;
-								case 2:
-									if ((m < tpermutations[i].middlebranchstart) || (m >= tpermutations[i].middlebranchend)) {
-										if (theoreticalspectrum->getVisualCoverage()[coverageindex].series[len - m - 1] > 0) {
-											name = to_string(i + 1) + "_" + parameters->iondefinitions[parameters->ionsfortheoreticalspectra[j]].name[0] + to_string(len - m) + parameters->iondefinitions[parameters->ionsfortheoreticalspectra[j]].name.substr(1);
-											if (k >= 0) {
-												name += "-" + parameters->neutrallossesdefinitions[parameters->neutrallossesfortheoreticalspectra[k]].summary;
-											}
-											insertLabel(labels, leftmargin + horizontalstep * position + horizontalstep / 2 + horizontalstep / 4 + horizontalstep / 8, topmargin + verticalstep * branchsize - 35, name, false);
-										}
-										position++;
-									}
-									break;
-								case 3:
-									if (m < tpermutations[i].middlebranchstart) {
-										if (theoreticalspectrum->getVisualCoverage()[coverageindex].series[len - m - 1] > 0) {
-											name = to_string(i + 1) + "_" + parameters->iondefinitions[parameters->ionsfortheoreticalspectra[j]].name[0] + to_string(len - m) + parameters->iondefinitions[parameters->ionsfortheoreticalspectra[j]].name.substr(1);
-											if (k >= 0) {
-												name += "-" + parameters->neutrallossesdefinitions[parameters->neutrallossesfortheoreticalspectra[k]].summary;
-											}
-											insertLabel(labels, leftmargin + horizontalstep * (backbonesize - position - tpermutations[i].middlebranchend + tpermutations[i].middlebranchstart - 1), topmargin + verticalstep * branchsize + 35, name, false);
-										}
-										position++;
-									}
-									if (m >= tpermutations[i].middlebranchend) {
-										if (theoreticalspectrum->getVisualCoverage()[coverageindex].series[len - m - 1] > 0) {
-											name = to_string(i + 1) + "_" + parameters->iondefinitions[parameters->ionsfortheoreticalspectra[j]].name[0] + to_string(len - m) + parameters->iondefinitions[parameters->ionsfortheoreticalspectra[j]].name.substr(1);
-											if (k >= 0) {
-												name += "-" + parameters->neutrallossesdefinitions[parameters->neutrallossesfortheoreticalspectra[k]].summary;
-											}
-											insertLabel(labels, leftmargin + horizontalstep / 2 + horizontalstep * tpermutations[0].middlebranchstart + 25, topmargin + verticalstep * (branchsize - m - 2 + backbonesize) + verticalstep / 2 - verticalstep / 8, name, false);
-										}
-									}
-									break;
-								case 4:
-									if (m < tpermutations[i].middlebranchstart) {
-										if (theoreticalspectrum->getVisualCoverage()[coverageindex].series[len - m - 1] > 0) {
-											name = to_string(i + 1) + "_" + parameters->iondefinitions[parameters->ionsfortheoreticalspectra[j]].name[0] + to_string(len - m) + parameters->iondefinitions[parameters->ionsfortheoreticalspectra[j]].name.substr(1);
-											if (k >= 0) {
-												name += "-" + parameters->neutrallossesdefinitions[parameters->neutrallossesfortheoreticalspectra[k]].summary;
-											}
-											insertLabel(labels, leftmargin + horizontalstep / 2 + horizontalstep * tpermutations[0].middlebranchstart - 25, topmargin + verticalstep * m + verticalstep / 2, name, true);
+					if (visibleionseries.empty() || (!visibleionseries.empty() && (parameters->iondefinitions[(*thpeaks)[i].iontype].name.compare(visibleionseries) == 0))) {
+
+						if ((visibleneutralloss.compare("all") == 0)
+							|| ((visibleneutralloss.compare("none") == 0) && (description.find(" -") == string::npos))
+							|| ((visibleneutralloss.compare("all") != 0) && (visibleneutralloss.compare("none") != 0) && (description.substr(description.find(" -") + 2).compare(visibleneutralloss) == 0))) {
+
+							rotid = (*thpeaks)[i].rotationid;
+							if ((rotid >= 0) && ((visibletrotationid == -1) || (visibletrotationid == rotid))) {
+
+								serid = (*thpeaks)[i].seriesid;
+								if (serid >= 0) {
+
+									if (parameters->iondefinitions[(*thpeaks)[i].iontype].nterminal) {
+										switch (rotid) {
+											case 0:
+												if (serid < tpermutations[0].middlebranchstart) {
+													insertLabel(labels, leftmargin + horizontalstep / 4 + horizontalstep / 8 + horizontalstep * serid + horizontalstep / 2, topmargin + verticalstep * branchsize - 35, description, false);
+												}												
+												if (serid >= tpermutations[0].middlebranchend) {
+													insertLabel(labels, leftmargin + horizontalstep / 4 + horizontalstep / 8 + horizontalstep * (serid - branchsize) + horizontalstep / 2, topmargin + verticalstep * branchsize - 35, description, false);
+												}
+												break;
+											case 1:
+												if (serid < tpermutations[1].middlebranchstart) {
+													insertLabel(labels, leftmargin + horizontalstep / 2 + horizontalstep * tpermutations[0].middlebranchstart + 25, topmargin + verticalstep * serid + verticalstep / 2 - verticalstep / 8, description, false);
+												}
+												if (serid >= tpermutations[1].middlebranchend) {
+													insertLabel(labels, leftmargin + horizontalstep / 4 + horizontalstep / 8 + horizontalstep * (serid - branchsize) + horizontalstep / 2, topmargin + verticalstep * branchsize - 35, description, false);
+												}
+												break;
+											case 2:
+												if (serid < tpermutations[2].middlebranchstart) {
+													insertLabel(labels, leftmargin + horizontalstep * (backbonesize - serid - 1), topmargin + verticalstep * branchsize + 35, description, false);
+												}
+												if (serid >= tpermutations[2].middlebranchend) {
+													insertLabel(labels, leftmargin + horizontalstep * (backbonesize - serid + branchsize - 1), topmargin + verticalstep * branchsize + 35, description, false);
+												}
+												break;
+											case 3:
+												if (serid < tpermutations[3].middlebranchstart) {
+													insertLabel(labels, leftmargin + horizontalstep / 4 + horizontalstep / 8 + horizontalstep * serid + horizontalstep / 2, topmargin + verticalstep * branchsize - 35, description, false);
+												}
+												if (serid >= tpermutations[3].middlebranchend) {
+													insertLabel(labels, leftmargin + horizontalstep / 2 + horizontalstep * tpermutations[0].middlebranchstart - 25, topmargin + verticalstep * (branchsize - serid - 2 + backbonesize) + verticalstep / 2, description, true);
+												}
+												break;
+											case 4:
+												if (serid < tpermutations[4].middlebranchstart) {
+													insertLabel(labels, leftmargin + horizontalstep / 2 + horizontalstep * tpermutations[0].middlebranchstart + 25, topmargin + verticalstep * serid + verticalstep / 2 - verticalstep / 8, description, false);
+												}
+												if (serid >= tpermutations[4].middlebranchend) {
+													insertLabel(labels, leftmargin + horizontalstep * (backbonesize - serid + branchsize - 1), topmargin + verticalstep * branchsize + 35, description, false);
+												}
+												break;
+											case 5:
+												if (serid < tpermutations[5].middlebranchstart) {
+													insertLabel(labels, leftmargin + horizontalstep * (backbonesize - serid - 1), topmargin + verticalstep * branchsize + 35, description, false);
+												}
+												if (serid >= tpermutations[5].middlebranchend) {
+													insertLabel(labels, leftmargin + horizontalstep / 2 + horizontalstep * tpermutations[0].middlebranchstart - 25, topmargin + verticalstep * (branchsize - serid - 2 + backbonesize) + verticalstep / 2, description, true);
+												}
+												break;
+											default:
+												break;
 										}
 									}
-									if (m >= tpermutations[i].middlebranchend) {
-										if (theoreticalspectrum->getVisualCoverage()[coverageindex].series[len - m - 1] > 0) {
-											name = to_string(i + 1) + "_" + parameters->iondefinitions[parameters->ionsfortheoreticalspectra[j]].name[0] + to_string(len - m) + parameters->iondefinitions[parameters->ionsfortheoreticalspectra[j]].name.substr(1);
-											if (k >= 0) {
-												name += "-" + parameters->neutrallossesdefinitions[parameters->neutrallossesfortheoreticalspectra[k]].summary;
-											}
-											insertLabel(labels, leftmargin + horizontalstep * position + horizontalstep / 2 + horizontalstep / 4 + horizontalstep / 8, topmargin + verticalstep * branchsize - 35, name, false);
-										}
-										position++;
-									}
-									break;
-								case 5:
-									if (m < tpermutations[i].middlebranchstart) {
-										if (theoreticalspectrum->getVisualCoverage()[coverageindex].series[len - m - 1] > 0) {
-											name = to_string(i + 1) + "_" + parameters->iondefinitions[parameters->ionsfortheoreticalspectra[j]].name[0] + to_string(len - m) + parameters->iondefinitions[parameters->ionsfortheoreticalspectra[j]].name.substr(1);
-											if (k >= 0) {
-												name += "-" + parameters->neutrallossesdefinitions[parameters->neutrallossesfortheoreticalspectra[k]].summary;
-											}
-											insertLabel(labels, leftmargin + horizontalstep * (position + tpermutations[i].middlebranchend - tpermutations[i].middlebranchstart) + horizontalstep / 2 + horizontalstep / 4 + horizontalstep / 8, topmargin + verticalstep * branchsize - 35, name, false);
-										}
-										position++;
-									}
-									if (m >= tpermutations[i].middlebranchend) {
-										if (theoreticalspectrum->getVisualCoverage()[coverageindex].series[len - m - 1] > 0) {
-											name = to_string(i + 1) + "_" + parameters->iondefinitions[parameters->ionsfortheoreticalspectra[j]].name[0] + to_string(len - m) + parameters->iondefinitions[parameters->ionsfortheoreticalspectra[j]].name.substr(1);
-											if (k >= 0) {
-												name += "-" + parameters->neutrallossesdefinitions[parameters->neutrallossesfortheoreticalspectra[k]].summary;
-											}
-											insertLabel(labels, leftmargin + horizontalstep / 2 + horizontalstep * tpermutations[0].middlebranchstart + 25, topmargin + verticalstep * (branchsize - m - 2 + backbonesize) + verticalstep / 2 - verticalstep / 8, name, false);
+
+									if (parameters->iondefinitions[(*thpeaks)[i].iontype].cterminal) {
+										switch (rotid) {
+											case 0:
+												if (serid < tpermutations[2].middlebranchstart) {
+													insertLabel(labels, leftmargin + horizontalstep * (backbonesize - serid - 1), topmargin + verticalstep * branchsize + 35, description, false);
+												}
+												if (serid >= tpermutations[2].middlebranchend) {
+													insertLabel(labels, leftmargin + horizontalstep * (backbonesize - serid + branchsize - 1), topmargin + verticalstep * branchsize + 35, description, false);
+												}
+												break;
+											case 1:
+												if (serid < tpermutations[5].middlebranchstart) {
+													insertLabel(labels, leftmargin + horizontalstep * (backbonesize - serid - 1), topmargin + verticalstep * branchsize + 35, description, false);
+												}
+												if (serid >= tpermutations[5].middlebranchend) {
+													insertLabel(labels, leftmargin + horizontalstep / 2 + horizontalstep * tpermutations[0].middlebranchstart - 25, topmargin + verticalstep * (branchsize - serid - 2 + backbonesize) + verticalstep / 2, description, true);
+												}
+												break;
+											case 2:
+												if (serid < tpermutations[0].middlebranchstart) {
+													insertLabel(labels, leftmargin + horizontalstep * serid + horizontalstep / 2 + horizontalstep / 4 + horizontalstep / 8, topmargin + verticalstep * branchsize - 35, description, false);
+												}
+												if (serid >= tpermutations[0].middlebranchend) {
+													insertLabel(labels, leftmargin + horizontalstep * (serid - branchsize) + horizontalstep / 2 + horizontalstep / 4 + horizontalstep / 8, topmargin + verticalstep * branchsize - 35, description, false);
+												}
+												break;
+											case 3:
+												if (serid < tpermutations[4].middlebranchstart) {
+													insertLabel(labels, leftmargin + horizontalstep / 2 + horizontalstep * tpermutations[0].middlebranchstart + 25, topmargin + verticalstep * serid + verticalstep / 2 - verticalstep / 8, description, false);
+												}
+												if (serid >= tpermutations[4].middlebranchend) {
+													insertLabel(labels, leftmargin + horizontalstep * (backbonesize - serid + branchsize - 1), topmargin + verticalstep * branchsize + 35, description, false);
+												}
+												break;
+											case 4:
+												if (serid < tpermutations[3].middlebranchstart) {
+													insertLabel(labels, leftmargin + horizontalstep / 4 + horizontalstep / 8 + horizontalstep * serid + horizontalstep / 2, topmargin + verticalstep * branchsize - 35, description, false);
+												}
+												if (serid >= tpermutations[3].middlebranchend) {
+													insertLabel(labels, leftmargin + horizontalstep / 2 + horizontalstep * tpermutations[0].middlebranchstart - 25, topmargin + verticalstep * (branchsize - serid - 2 + backbonesize) + verticalstep / 2, description, true);
+												}
+												break;
+											case 5:
+												if (serid < tpermutations[1].middlebranchstart) {
+													insertLabel(labels, leftmargin + horizontalstep / 2 + horizontalstep * tpermutations[0].middlebranchstart + 25, topmargin + verticalstep * serid + verticalstep / 2 - verticalstep / 8, description, false);
+												}
+												if (serid >= tpermutations[1].middlebranchend) {
+													insertLabel(labels, leftmargin + horizontalstep / 4 + horizontalstep / 8 + horizontalstep * (serid - branchsize) + horizontalstep / 2, topmargin + verticalstep * branchsize - 35, description, false);
+												}
+												break;
+											default:
+												break;
 										}
 									}
-									break;
-								default:
-									break;
+
 								}
+
 							}
+
 						}
 
 					}
 
-					coverageindex++;
-
 				}
 
 			}
-		}
 
-		painter.setPen(QPen(Qt::red, 2, Qt::SolidLine));
-		for (auto it = labels.begin(); it != labels.end(); ++it) {
-			if (it->alignright) {
-				painter.drawText(it->x - fm.width(it->label.c_str()), it->y, fm.width(it->label.c_str()), 20, Qt::AlignLeft, it->label.c_str());
-			}
-			else {
-				painter.drawText(it->x, it->y, width(), 20, Qt::AlignLeft, it->label.c_str());
-			}
 		}
 
+		drawLabels(painter, labels, width());
+
 	}
 	
 }
diff --git a/CycloBranch/gui/cBricksDatabaseProxyModel.cpp b/CycloBranch/gui/cBricksDatabaseProxyModel.cpp
index 71ea697..3fcf08f 100644
--- a/CycloBranch/gui/cBricksDatabaseProxyModel.cpp
+++ b/CycloBranch/gui/cBricksDatabaseProxyModel.cpp
@@ -6,9 +6,14 @@ cBricksDatabaseProxyModel::cBricksDatabaseProxyModel(QObject *parent) : QSortFil
 }
 
 
-void cBricksDatabaseProxyModel::initialize(QComboBox* rowsfiltercombobox, QComboBox* rowsfiltercomparatorcombobox) {
-	this->rowsfiltercombobox = rowsfiltercombobox;
-	this->rowsfiltercomparatorcombobox = rowsfiltercomparatorcombobox;
+void cBricksDatabaseProxyModel::initialize(QComboBox* rowsfilteroperator, QComboBox* rowsfiltercombobox1, QComboBox* rowsfiltercomparatorcombobox1, QLineEdit* rowsfilterline1, QComboBox* rowsfiltercombobox2, QComboBox* rowsfiltercomparatorcombobox2, QLineEdit* rowsfilterline2) {
+	filteroperator = rowsfilteroperator;
+	filtercombobox1 = rowsfiltercombobox1;
+	filtercomparatorcombobox1 = rowsfiltercomparatorcombobox1;
+	filterline1 = rowsfilterline1;
+	filtercombobox2 = rowsfiltercombobox2;
+	filtercomparatorcombobox2 = rowsfiltercomparatorcombobox2;
+	filterline2 = rowsfilterline2;
 }
 
 
@@ -18,121 +23,64 @@ void cBricksDatabaseProxyModel::setWholeWord(bool wholeword) {
 
 
 bool cBricksDatabaseProxyModel::filterAcceptsRow(int sourceRow, const QModelIndex &sourceParent) const {
-	if (filterRegExp().isEmpty()) {
+	if (filterline1->text().isEmpty() && filterline2->text().isEmpty()) {
 		return true;
 	}
 
-	int col = rowsfiltercombobox->currentIndex() + 1;
-
-	if (sourceModel()->data(sourceModel()->index(sourceRow, col, sourceParent)).type() == QVariant::ByteArray) {
-		switch (rowsfiltercomparatorcombobox->currentIndex()) {
-		case 0:
-			if (sourceModel()->data(sourceModel()->index(sourceRow, col, sourceParent)).toDouble() == filterRegExp().pattern().toDouble()) {
-				return true;
-			}
-			break;
-		case 1:
-			if (sourceModel()->data(sourceModel()->index(sourceRow, col, sourceParent)).toDouble() < filterRegExp().pattern().toDouble()) {
-				return true;
-			}
-			break;
-		case 2:
-			if (sourceModel()->data(sourceModel()->index(sourceRow, col, sourceParent)).toDouble() <= filterRegExp().pattern().toDouble()) {
-				return true;
-			}
-			break;
-		case 3:
-			if (sourceModel()->data(sourceModel()->index(sourceRow, col, sourceParent)).toDouble() > filterRegExp().pattern().toDouble()) {
-				return true;
-			}
-			break;
-		case 4:
-			if (sourceModel()->data(sourceModel()->index(sourceRow, col, sourceParent)).toDouble() >= filterRegExp().pattern().toDouble()) {
-				return true;
-			}
-			break;
-		default:
-			break;
+	int col1 = filtercombobox1->currentIndex() + 1;
+	int col2 = filtercombobox2->currentIndex() + 1;
+
+	bool result1 = false;
+	bool result2 = false;
+
+	if (!filterline1->text().isEmpty()) {
+		if (sourceModel()->data(sourceModel()->index(sourceRow, col1, sourceParent)).type() == QVariant::ByteArray) {
+			result1 = proxyModelCheckDouble(sourceModel(), filtercomparatorcombobox1->currentIndex(), sourceRow, col1, filterline1->text(), sourceParent);
+		}
+
+		if (sourceModel()->data(sourceModel()->index(sourceRow, col1, sourceParent)).type() == QVariant::String) {
+			QString qstr = sourceModel()->data(sourceModel()->index(sourceRow, col1, sourceParent)).toString();
+			result1 = proxyModelCheckString(sourceModel(), filtercomparatorcombobox1->currentIndex(), sourceRow, col1, qstr, filterline1->text(), sourceParent, wholeword, filterCaseSensitivity());
 		}
-	}
 
-	if (sourceModel()->data(sourceModel()->index(sourceRow, col, sourceParent)).type() == QVariant::String) {
-		switch (rowsfiltercomparatorcombobox->currentIndex()) {
-		case 0:
-			if (wholeword) {
-				if (sourceModel()->data(sourceModel()->index(sourceRow, col, sourceParent)).toString().compare(filterRegExp().pattern(), filterCaseSensitivity()) == 0) {
-					return true;
-				}
-			}
-			else {
-				if (sourceModel()->data(sourceModel()->index(sourceRow, col, sourceParent)).toString().contains(filterRegExp())) {
-					return true;
-				}
-			}
-			break;
-		case 1:
-			if (sourceModel()->data(sourceModel()->index(sourceRow, col, sourceParent)).toString().compare(filterRegExp().pattern(), filterCaseSensitivity()) < 0) {
-				return true;
-			}
-			break;
-		case 2:
-			if (sourceModel()->data(sourceModel()->index(sourceRow, col, sourceParent)).toString().compare(filterRegExp().pattern(), filterCaseSensitivity()) <= 0) {
-				return true;
-			}
-			break;
-		case 3:
-			if (sourceModel()->data(sourceModel()->index(sourceRow, col, sourceParent)).toString().compare(filterRegExp().pattern(), filterCaseSensitivity()) > 0) {
-				return true;
-			}
-			break;
-		case 4:
-			if (sourceModel()->data(sourceModel()->index(sourceRow, col, sourceParent)).toString().compare(filterRegExp().pattern(), filterCaseSensitivity()) >= 0) {
-				return true;
-			}
-			break;
-		default:
-			break;
+		if (sourceModel()->data(sourceModel()->index(sourceRow, col1, sourceParent)).type() == QVariant::Int) {
+			result1 = proxyModelCheckInt(sourceModel(), filtercomparatorcombobox1->currentIndex(), sourceRow, col1, filterline1->text(), sourceParent);
 		}
 	}
 
-	if (sourceModel()->data(sourceModel()->index(sourceRow, col, sourceParent)).type() == QVariant::Int) {
-		switch (rowsfiltercomparatorcombobox->currentIndex()) {
-		case 0:
-			if (sourceModel()->data(sourceModel()->index(sourceRow, col, sourceParent)).toInt() == filterRegExp().pattern().toInt()) {
-				return true;
-			}
-			break;
-		case 1:
-			if (sourceModel()->data(sourceModel()->index(sourceRow, col, sourceParent)).toInt() < filterRegExp().pattern().toInt()) {
-				return true;
-			}
-			break;
-		case 2:
-			if (sourceModel()->data(sourceModel()->index(sourceRow, col, sourceParent)).toInt() <= filterRegExp().pattern().toInt()) {
-				return true;
-			}
-			break;
-		case 3:
-			if (sourceModel()->data(sourceModel()->index(sourceRow, col, sourceParent)).toInt() > filterRegExp().pattern().toInt()) {
-				return true;
-			}
-			break;
-		case 4:
-			if (sourceModel()->data(sourceModel()->index(sourceRow, col, sourceParent)).toInt() >= filterRegExp().pattern().toInt()) {
-				return true;
-			}
-			break;
-		default:
-			break;
+	if (!filterline2->text().isEmpty()) {
+		if (sourceModel()->data(sourceModel()->index(sourceRow, col2, sourceParent)).type() == QVariant::ByteArray) {
+			result2 = proxyModelCheckDouble(sourceModel(), filtercomparatorcombobox2->currentIndex(), sourceRow, col2, filterline2->text(), sourceParent);
+		}
+
+		if (sourceModel()->data(sourceModel()->index(sourceRow, col2, sourceParent)).type() == QVariant::String) {
+			QString qstr = sourceModel()->data(sourceModel()->index(sourceRow, col2, sourceParent)).toString();
+			result2 = proxyModelCheckString(sourceModel(), filtercomparatorcombobox2->currentIndex(), sourceRow, col2, qstr, filterline2->text(), sourceParent, wholeword, filterCaseSensitivity());
 		}
+
+		if (sourceModel()->data(sourceModel()->index(sourceRow, col2, sourceParent)).type() == QVariant::Int) {
+			result2 = proxyModelCheckInt(sourceModel(), filtercomparatorcombobox2->currentIndex(), sourceRow, col2, filterline2->text(), sourceParent);
+		}
+	}
+
+	if (!filterline1->text().isEmpty() && filterline2->text().isEmpty()) {
+		return result1;
+	}
+
+	if (filterline1->text().isEmpty() && !filterline2->text().isEmpty()) {
+		return result2;
+	}
+
+	if (filteroperator->currentIndex() == 0) {
+		return result1 || result2;
 	}
 
-	return false;
+	return result1 && result2;
 }
 
 
 bool cBricksDatabaseProxyModel::lessThan(const QModelIndex &left, const QModelIndex &right) const {
-	if (left.column() == 6) {
+	if (left.column() == 7) {
 		return false;
 	}
 
diff --git a/CycloBranch/gui/cBricksDatabaseProxyModel.h b/CycloBranch/gui/cBricksDatabaseProxyModel.h
index 230b366..32cb2e6 100644
--- a/CycloBranch/gui/cBricksDatabaseProxyModel.h
+++ b/CycloBranch/gui/cBricksDatabaseProxyModel.h
@@ -11,7 +11,8 @@
 #include <QVariant>
 #include <QComboBox>
 #include <QSortFilterProxyModel>
-#include "core/cFragmentIons.h"
+#include <QLineEdit>
+#include "core/utilities.h"
 
 
 /**
@@ -23,8 +24,13 @@ class cBricksDatabaseProxyModel : public QSortFilterProxyModel {
 
 private:
 
-	QComboBox* rowsfiltercombobox;
-	QComboBox* rowsfiltercomparatorcombobox;
+	QComboBox* filteroperator;
+	QComboBox* filtercombobox1;
+	QComboBox* filtercomparatorcombobox1;
+	QLineEdit* filterline1;
+	QComboBox* filtercombobox2;
+	QComboBox* filtercomparatorcombobox2;
+	QLineEdit* filterline2;
 	bool wholeword;
 
 public:
@@ -39,10 +45,15 @@ class cBricksDatabaseProxyModel : public QSortFilterProxyModel {
 
 	/**
 		\brief Initialize the model.
-		\param rowsfiltercombobox reference to the combobox with selection of columns
-		\param rowsfiltercomparatorcombobox reference to the combobox with selection of comparator
+		\param rowsfilteroperator reference to the combobox with operator selection
+		\param rowsfiltercombobox1 reference to the combobox with selection of columns
+		\param rowsfiltercomparatorcombobox1 reference to the combobox with selection of comparator
+		\param rowsfilterline1 reference to a text field
+		\param rowsfiltercombobox2 reference to the combobox with selection of columns
+		\param rowsfiltercomparatorcombobox2 reference to the combobox with selection of comparator
+		\param rowsfilterline2 reference to a text field
 	*/
-	void initialize(QComboBox* rowsfiltercombobox, QComboBox* rowsfiltercomparatorcombobox);
+	void initialize(QComboBox* rowsfilteroperator, QComboBox* rowsfiltercombobox1, QComboBox* rowsfiltercomparatorcombobox1, QLineEdit* rowsfilterline1, QComboBox* rowsfiltercombobox2, QComboBox* rowsfiltercomparatorcombobox2, QLineEdit* rowsfilterline2);
 
 
 	/**
diff --git a/CycloBranch/gui/cBricksDatabaseWidget.cpp b/CycloBranch/gui/cBricksDatabaseWidget.cpp
index 3001632..3eaf009 100644
--- a/CycloBranch/gui/cBricksDatabaseWidget.cpp
+++ b/CycloBranch/gui/cBricksDatabaseWidget.cpp
@@ -42,22 +42,45 @@ cBricksDatabaseWidget::cBricksDatabaseWidget(QWidget* parent) {
 	menuEdit = new QMenu(tr("&Edit"), this);
 	menuHelp = new QMenu(tr("&Help"), this);
 
-	rowsfiltercombobox = new QComboBox();
-	rowsfiltercombobox->setToolTip("Column to be Searched");
-	rowsfiltercombobox->setSizeAdjustPolicy(QComboBox::AdjustToContents);
-
-	rowsfiltercomparatorcombobox = new QComboBox();
-	rowsfiltercomparatorcombobox->setToolTip("Type of Comparison");
-	rowsfiltercomparatorcombobox->addItem("=");
-	rowsfiltercomparatorcombobox->addItem("<");
-	rowsfiltercomparatorcombobox->addItem("<=");
-	rowsfiltercomparatorcombobox->addItem(">");
-	rowsfiltercomparatorcombobox->addItem(">=");
-	rowsfiltercomparatorcombobox->setSizeAdjustPolicy(QComboBox::AdjustToContents);
-
-	rowsfilterline = new QLineEdit();
-	rowsfilterline->setMinimumWidth(300);
-	rowsfilterline->setToolTip("Text to Find");
+	rowsfilteroperator = new QComboBox();
+	rowsfilteroperator->setToolTip("OR = any condition must be met; AND = all conditions must be met.");
+	rowsfilteroperator->addItem("OR");
+	rowsfilteroperator->addItem("AND");
+	rowsfilteroperator->setSizeAdjustPolicy(QComboBox::AdjustToContents);
+
+	rowsfiltercombobox1 = new QComboBox();
+	rowsfiltercombobox1->setToolTip("Column to be Searched");
+	rowsfiltercombobox1->setSizeAdjustPolicy(QComboBox::AdjustToContents);
+
+	rowsfiltercomparatorcombobox1 = new QComboBox();
+	rowsfiltercomparatorcombobox1->setToolTip("Type of Comparison");
+	rowsfiltercomparatorcombobox1->addItem("=");
+	rowsfiltercomparatorcombobox1->addItem("<");
+	rowsfiltercomparatorcombobox1->addItem("<=");
+	rowsfiltercomparatorcombobox1->addItem(">");
+	rowsfiltercomparatorcombobox1->addItem(">=");
+	rowsfiltercomparatorcombobox1->setSizeAdjustPolicy(QComboBox::AdjustToContents);
+
+	rowsfilterline1 = new QLineEdit();
+	rowsfilterline1->setMinimumWidth(150);
+	rowsfilterline1->setToolTip("Text to Find");
+
+	rowsfiltercombobox2 = new QComboBox();
+	rowsfiltercombobox2->setToolTip("Column to be Searched");
+	rowsfiltercombobox2->setSizeAdjustPolicy(QComboBox::AdjustToContents);
+
+	rowsfiltercomparatorcombobox2 = new QComboBox();
+	rowsfiltercomparatorcombobox2->setToolTip("Type of Comparison");
+	rowsfiltercomparatorcombobox2->addItem("=");
+	rowsfiltercomparatorcombobox2->addItem("<");
+	rowsfiltercomparatorcombobox2->addItem("<=");
+	rowsfiltercomparatorcombobox2->addItem(">");
+	rowsfiltercomparatorcombobox2->addItem(">=");
+	rowsfiltercomparatorcombobox2->setSizeAdjustPolicy(QComboBox::AdjustToContents);
+
+	rowsfilterline2 = new QLineEdit();
+	rowsfilterline2->setMinimumWidth(150);
+	rowsfilterline2->setToolTip("Text to Find");
 
 	rowsfiltercasesensitive = new QCheckBox();
 	rowsfiltercasesensitive->setToolTip("Case Sensitive");
@@ -75,11 +98,19 @@ cBricksDatabaseWidget::cBricksDatabaseWidget(QWidget* parent) {
 	rowsfilterclearbutton->setShortcut(QKeySequence(Qt::CTRL + Qt::Key_R));
 
 	rowsfilterhbox = new QHBoxLayout();
-	rowsfilterhbox->addWidget(rowsfiltercombobox);
+	rowsfilterhbox->addWidget(rowsfiltercombobox1);
 	rowsfilterhbox->addSpacing(10);
-	rowsfilterhbox->addWidget(rowsfiltercomparatorcombobox);
+	rowsfilterhbox->addWidget(rowsfiltercomparatorcombobox1);
 	rowsfilterhbox->addSpacing(10);
-	rowsfilterhbox->addWidget(rowsfilterline);
+	rowsfilterhbox->addWidget(rowsfilterline1);
+	rowsfilterhbox->addSpacing(10);
+	rowsfilterhbox->addWidget(rowsfilteroperator);
+	rowsfilterhbox->addSpacing(10);
+	rowsfilterhbox->addWidget(rowsfiltercombobox2);
+	rowsfilterhbox->addSpacing(10);
+	rowsfilterhbox->addWidget(rowsfiltercomparatorcombobox2);
+	rowsfilterhbox->addSpacing(10);
+	rowsfilterhbox->addWidget(rowsfilterline2);
 	rowsfilterhbox->addSpacing(10);
 	rowsfilterhbox->addWidget(rowsfiltercasesensitive);
 	rowsfilterhbox->addSpacing(10);
@@ -97,7 +128,7 @@ cBricksDatabaseWidget::cBricksDatabaseWidget(QWidget* parent) {
 	proxymodel = new cBricksDatabaseProxyModel(this);
 	proxymodel->setSourceModel(databasemodel);
 	proxymodel->setDynamicSortFilter(false);
-	proxymodel->initialize(rowsfiltercombobox, rowsfiltercomparatorcombobox);
+	proxymodel->initialize(rowsfilteroperator, rowsfiltercombobox1, rowsfiltercomparatorcombobox1, rowsfilterline1, rowsfiltercombobox2, rowsfiltercomparatorcombobox2, rowsfilterline2);
 	database->setModel(proxymodel);
 	database->setSortingEnabled(true);
 
@@ -127,7 +158,7 @@ cBricksDatabaseWidget::cBricksDatabaseWidget(QWidget* parent) {
 	actionSaveDatabase->setShortcut(QKeySequence(Qt::CTRL + Qt::Key_S));
 	actionSaveDatabase->setToolTip("Save Database... (Ctrl + S)");
 	toolbarFile->addAction(actionSaveDatabase);
-	connect(actionSaveDatabase, SIGNAL(triggered()), this, SLOT(saveDatabase()));
+	connect(actionSaveDatabase, SIGNAL(triggered()), this, SLOT(saveDatabaseCheck()));
 
 	actionSaveDatabaseAs = new QAction(QIcon(":/images/icons/86.png"), tr("Save &Database As..."), this);
 	actionSaveDatabaseAs->setShortcut(QKeySequence(Qt::CTRL + Qt::Key_D));
@@ -180,6 +211,8 @@ cBricksDatabaseWidget::cBricksDatabaseWidget(QWidget* parent) {
 	actionHTMLDocumentation->setToolTip("Show HTML Documentation (F1)");
 	toolbarHelp->addAction(actionHTMLDocumentation);
 	connect(actionHTMLDocumentation, SIGNAL(triggered()), this, SLOT(showHTMLDocumentation()));
+
+	addToolBarBreak();
 	
 	toolbarFilter = addToolBar(tr("Filter"));
 	toolbarFilter->addWidget(rowsfilterwidget);
@@ -215,7 +248,7 @@ cBricksDatabaseWidget::cBricksDatabaseWidget(QWidget* parent) {
 
 	setCentralWidget(mainwidget);
 
-	resize(1280, 780);
+	resize(defaultwinsizex, defaultwinsizey);
 
 	databasefile = "";
 
@@ -238,9 +271,13 @@ cBricksDatabaseWidget::~cBricksDatabaseWidget() {
 	delete proxymodel;
 	delete database;
 
-	delete rowsfiltercombobox;
-	delete rowsfiltercomparatorcombobox;
-	delete rowsfilterline;
+	delete rowsfilteroperator;
+	delete rowsfiltercombobox1;
+	delete rowsfiltercomparatorcombobox1;
+	delete rowsfilterline1;
+	delete rowsfiltercombobox2;
+	delete rowsfiltercomparatorcombobox2;
+	delete rowsfilterline2;
 	delete rowsfiltercasesensitive;
 	delete rowsfilterwholeword;
 	delete rowsfilterbutton;
@@ -290,7 +327,7 @@ void cBricksDatabaseWidget::deleteTable() {
 
 
 void cBricksDatabaseWidget::resetHeader() {
-	databasemodel->setColumnCount(7);
+	databasemodel->setColumnCount(8);
 
 	databasemodel->setHorizontalHeaderItem(0, new QStandardItem());
 	database->setItemDelegateForColumn(0, new cCheckBoxDelegate());
@@ -298,13 +335,16 @@ void cBricksDatabaseWidget::resetHeader() {
 	databasemodel->setHorizontalHeaderItem(2, new QStandardItem("Acronym(s)"));
 	databasemodel->setHorizontalHeaderItem(3, new QStandardItem("Residue Summary"));
 	databasemodel->setHorizontalHeaderItem(4, new QStandardItem("Monoisotopic Residue Mass"));
-	databasemodel->setHorizontalHeaderItem(5, new QStandardItem("Reference(s)"));
-	databasemodel->setHorizontalHeaderItem(6, new QStandardItem("Preview"));
-	database->setItemDelegateForColumn(6, new cMultipleButtonDelegate());
+	databasemodel->setHorizontalHeaderItem(5, new QStandardItem("Neutral Loss(es)"));
+	databasemodel->setHorizontalHeaderItem(6, new QStandardItem("Reference(s)"));
+	databasemodel->setHorizontalHeaderItem(7, new QStandardItem("Preview"));
+	database->setItemDelegateForColumn(7, new cMultipleButtonDelegate());
 
-	rowsfiltercombobox->clear();
+	rowsfiltercombobox1->clear();
+	rowsfiltercombobox2->clear();
 	for (int i = 1; i < databasemodel->columnCount() - 1; i++) {
-		rowsfiltercombobox->addItem(databasemodel->horizontalHeaderItem(i)->text());
+		rowsfiltercombobox1->addItem(databasemodel->horizontalHeaderItem(i)->text());
+		rowsfiltercombobox2->addItem(databasemodel->horizontalHeaderItem(i)->text());
 	}
 
 	database->horizontalHeader()->setStretchLastSection(true);
@@ -313,7 +353,7 @@ void cBricksDatabaseWidget::resetHeader() {
 	}
 	database->setColumnWidth(1, 400);
 	database->setColumnWidth(2, 400);
-	database->setColumnWidth(5, 400);
+	database->setColumnWidth(6, 400);
 }
 
 
@@ -322,20 +362,52 @@ bool cBricksDatabaseWidget::checkTable() {
 	int checkslash;
 	for (int i = 0; i < databasemodel->rowCount(); i++) {
 		checkslash = numberOfOccurrences(databasemodel->item(i, 1)->text().toStdString(),'/');
-		if ((checkslash != numberOfOccurrences(databasemodel->item(i, 2)->text().toStdString(),'/')) || (checkslash != numberOfOccurrences(databasemodel->item(i, 5)->text().toStdString(),'/'))) {
+		if ((checkslash != numberOfOccurrences(databasemodel->item(i, 2)->text().toStdString(),'/')) || (checkslash != numberOfOccurrences(databasemodel->item(i, 6)->text().toStdString(), '/'))) {
 			QMessageBox msgBox;
 			QString errstr = "Syntax error in the row no. ";
 			errstr += to_string(i + 1).c_str();
-			errstr += ":\nThe number of '/' must be equal in the fields Name(s), Acronym(s) and Reference(s) !\n\nNote: The symbol '/' separates izomers of a building block.";
+			errstr += ":\nThe number of '/' must be equal in the fields Name(s), Acronym(s), Neutral Loss(es), and Reference(s) !\n\nNote: The symbol '/' separates izomers of a building block.";
 			msgBox.setText(errstr);
 			msgBox.exec();
 			return false;
 		}
 	}
 
-	// check summary formulas
+	cSummaryFormula formula;
+	string tmpstr;
+
+	// check molecular formulas
 	for (int i = 0; i < databasemodel->rowCount(); i++) {
-		if (!checkFormula(i, databasemodel->item(i, 3)->text().toStdString())) {
+		tmpstr = databasemodel->item(i, 3)->text().toStdString();
+		formula.setFormula(tmpstr);
+		if (!checkFormula(i, formula)) {
+			return false;
+		}
+		else {
+			if (databasemodel->item(i, 4)) {
+				databasemodel->item(i, 4)->setData(QVariant::fromValue(cropPrecisionToSixDecimalsByteArray(formula.getMass())), Qt::DisplayRole);
+			}
+		}
+	}
+
+	// check neutral losses
+	string lossstr;
+	size_t last, next;
+	for (int i = 0; i < databasemodel->rowCount(); i++) {
+		lossstr = databasemodel->item(i, 5)->text().toStdString();
+		last = 0;
+		next = 0;
+		while ((next = lossstr.find(";", last)) != string::npos) {
+			tmpstr = lossstr.substr(last, next - last);
+			formula.setFormula(tmpstr);
+			if (!checkFormula(i, formula)) {
+				return false;
+			}
+			last = next + 1;
+		}
+		tmpstr = lossstr.substr(last);
+		formula.setFormula(tmpstr);
+		if (!checkFormula(i, formula)) {
 			return false;
 		}
 	}
@@ -344,10 +416,8 @@ bool cBricksDatabaseWidget::checkTable() {
 }
 
 
-bool cBricksDatabaseWidget::checkFormula(int row, const string& summary) {
-	cSummaryFormula formula;
+bool cBricksDatabaseWidget::checkFormula(int row, cSummaryFormula& formula) {
 	string errmsg;
-	formula.setFormula(summary);
 	if (!formula.isValid(errmsg)) {
 		QMessageBox msgBox;
 		QString errstr = "Syntax error in the row no. ";
@@ -358,9 +428,6 @@ bool cBricksDatabaseWidget::checkFormula(int row, const string& summary) {
 		msgBox.exec();
 		return false;
 	}
-	if (databasemodel->item(row, 4)) {
-		databasemodel->item(row, 4)->setData(QVariant::fromValue(cropPrecisionToSixDecimalsByteArray(formula.getMass())), Qt::DisplayRole);
-	}
 	return true;
 }
 
@@ -385,13 +452,13 @@ void cBricksDatabaseWidget::setDataModified(bool datamodified) {
 
 void cBricksDatabaseWidget::keyPressEvent(QKeyEvent *event) {
 	if ((event->key() == Qt::Key_Enter) || (event->key() == Qt::Key_Return)) {
-		if (rowsfilterline->hasFocus()) {
+		if (rowsfilterline1->hasFocus() || rowsfilterline2->hasFocus()) {
 			filterRows();
 		}
     }
 
 	if ((event->modifiers() == Qt::ControlModifier) && (event->key() == Qt::Key_F)) {
-		rowsfilterline->setFocus();
+		rowsfilterline1->setFocus();
 	}
 
 	if ((event->modifiers() == Qt::ControlModifier) && (event->key() == Qt::Key_T)) {
@@ -478,10 +545,13 @@ void cBricksDatabaseWidget::openDatabase() {
 				databasemodel->item(i, 4)->setData(QVariant::fromValue(cropPrecisionToSixDecimalsByteArray(bricks[i].getMass())), Qt::DisplayRole);
 				
 				databasemodel->setItem(i, 5, new QStandardItem());
-				databasemodel->item(i, 5)->setText(bricks[i].getReferencesAsString().c_str());
+				databasemodel->item(i, 5)->setText(bricks[i].getLosses().c_str());
+
+				databasemodel->setItem(i, 6, new QStandardItem());
+				databasemodel->item(i, 6)->setText(bricks[i].getReferencesAsString().c_str());
 				
-                databasemodel->setItem(i, 6, new QStandardItem());
-				databasemodel->item(i, 6)->setText(bricks[i].getAcronymsWithReferencesAsHTMLString().c_str());
+                databasemodel->setItem(i, 7, new QStandardItem());
+				databasemodel->item(i, 7)->setText(bricks[i].getAcronymsWithReferencesAsHTMLString().c_str());
 
 				progress.setValue(i);
 				if (progress.wasCanceled()) {
@@ -505,7 +575,7 @@ void cBricksDatabaseWidget::openDatabase() {
 			}
 			database->setColumnWidth(1, 400);
 			database->setColumnWidth(2, 400);
-			database->setColumnWidth(5, 400);
+			database->setColumnWidth(6, 400);
 
 			progress.setValue(bricks.size());
 
@@ -574,6 +644,10 @@ bool cBricksDatabaseWidget::saveDatabase() {
 					b.setMass(proxymodel->index(i, j).data(Qt::DisplayRole).toDouble());
 					break;
 				case 5:
+					s = proxymodel->index(i, j).data(Qt::DisplayRole).toString().toStdString();
+					b.setLosses(removeWhiteSpacesExceptSpaces(s));
+					break;
+				case 6:
 					s = proxymodel->index(i, j).data(Qt::DisplayRole).toString().toStdString();
 					b.setReferences(removeWhiteSpacesExceptSpaces(s));
 					break;
@@ -620,6 +694,18 @@ bool cBricksDatabaseWidget::saveDatabaseAs() {
 }
 
 
+void cBricksDatabaseWidget::saveDatabaseCheck() {
+	QMessageBox::StandardButton reply;
+	reply = QMessageBox::question(this, appname, "Save changes ?", QMessageBox::Yes | QMessageBox::No);
+
+	if (reply == QMessageBox::No) {
+		return;
+	}
+
+	saveDatabase();
+}
+
+
 void cBricksDatabaseWidget::addRow() {
 	resetFilter();
 
@@ -635,6 +721,7 @@ void cBricksDatabaseWidget::addRow() {
 	databasemodel->setItem(row, 4, new QStandardItem());
 	databasemodel->setItem(row, 5, new QStandardItem());
 	databasemodel->setItem(row, 6, new QStandardItem());
+	databasemodel->setItem(row, 7, new QStandardItem());
 
 	database->scrollToBottom();
 }
@@ -661,17 +748,24 @@ void cBricksDatabaseWidget::itemChanged(QStandardItem* item) {
 
 	// recalculate mass when formula is changed
 	if (item->column() == 3) {
-		checkFormula(item->row(), item->text().toStdString());
+		string tmpstr = item->text().toStdString();
+		cSummaryFormula formula;
+		formula.setFormula(tmpstr);
+		if (checkFormula(item->row(), formula)) {
+			if (databasemodel->item(item->row(), 4)) {
+				databasemodel->item(item->row(), 4)->setData(QVariant::fromValue(cropPrecisionToSixDecimalsByteArray(formula.getMass())), Qt::DisplayRole);
+			}
+		}
 	}
 
 	// update references preview
-	if (((item->column() == 2) || (item->column() == 5)) && databasemodel->item(item->row(), 6)) {
+	if (((item->column() == 2) || (item->column() == 6)) && databasemodel->item(item->row(), 7)) {
 		cBrick b;
 
 		b.setAcronyms(databasemodel->item(item->row(), 2)->text().toStdString());
-		b.setReferences(databasemodel->item(item->row(), 5)->text().toStdString());
+		b.setReferences(databasemodel->item(item->row(), 6)->text().toStdString());
 
-		databasemodel->item(item->row(), 6)->setText(b.getAcronymsWithReferencesAsHTMLString().c_str());
+		databasemodel->item(item->row(), 7)->setText(b.getAcronymsWithReferencesAsHTMLString().c_str());
 	}
 
 	if (item->column() > 0) {
@@ -689,12 +783,13 @@ void cBricksDatabaseWidget::filterRows() {
 	proxymodel->setWholeWord(rowsfilterwholeword->isChecked());
 	proxymodel->setFilterKeyColumn(-1);
 	proxymodel->setFilterCaseSensitivity(rowsfiltercasesensitive->isChecked()?Qt::CaseSensitive:Qt::CaseInsensitive);
-	proxymodel->setFilterFixedString(rowsfilterline->text());
+	proxymodel->setFilterFixedString("");
 }
 
 
 void cBricksDatabaseWidget::resetFilter() {
-	rowsfilterline->setText("");
+	rowsfilterline1->setText("");
+	rowsfilterline2->setText("");
 
 	database->horizontalHeader()->setSortIndicator(-1, Qt::AscendingOrder);
 	proxymodel->sort(-1);
@@ -779,10 +874,13 @@ void cBricksDatabaseWidget::importDatabase() {
 				databasemodel->item(i + originalrowcount, 4)->setData(QVariant::fromValue(cropPrecisionToSixDecimalsByteArray(importedbricks[i].getMass())), Qt::DisplayRole);
 				
 				databasemodel->setItem(i + originalrowcount, 5, new QStandardItem());
-				databasemodel->item(i + originalrowcount, 5)->setText(importedbricks[i].getReferencesAsString().c_str());
+				databasemodel->item(i + originalrowcount, 5)->setText(importedbricks[i].getLosses().c_str());
+
+				databasemodel->setItem(i + originalrowcount, 6, new QStandardItem());
+				databasemodel->item(i + originalrowcount, 6)->setText(importedbricks[i].getReferencesAsString().c_str());
 				
-                databasemodel->setItem(i + originalrowcount, 6, new QStandardItem());
-				databasemodel->item(i + originalrowcount, 6)->setText(importedbricks[i].getAcronymsWithReferencesAsHTMLString().c_str());
+                databasemodel->setItem(i + originalrowcount, 7, new QStandardItem());
+				databasemodel->item(i + originalrowcount, 7)->setText(importedbricks[i].getAcronymsWithReferencesAsHTMLString().c_str());
 
 				bricks.push_back(importedbricks[i]);
 
@@ -808,7 +906,7 @@ void cBricksDatabaseWidget::importDatabase() {
 			}
 			database->setColumnWidth(1, 400);
 			database->setColumnWidth(2, 400);
-			database->setColumnWidth(5, 400);
+			database->setColumnWidth(6, 400);
 
 			if (progress.wasCanceled()) {
 				setDataModified(false);
diff --git a/CycloBranch/gui/cBricksDatabaseWidget.h b/CycloBranch/gui/cBricksDatabaseWidget.h
index e6d2f8c..7108f16 100644
--- a/CycloBranch/gui/cBricksDatabaseWidget.h
+++ b/CycloBranch/gui/cBricksDatabaseWidget.h
@@ -105,9 +105,13 @@ class cBricksDatabaseWidget : public QMainWindow
 	QToolBar* toolbarFilter;
 	QWidget* rowsfilterwidget;
 	QHBoxLayout* rowsfilterhbox;
-	QComboBox* rowsfiltercombobox;
-	QComboBox* rowsfiltercomparatorcombobox;
-	QLineEdit* rowsfilterline;
+	QComboBox* rowsfilteroperator;
+	QComboBox* rowsfiltercombobox1;
+	QComboBox* rowsfiltercomparatorcombobox1;
+	QLineEdit* rowsfilterline1;
+	QComboBox* rowsfiltercombobox2;
+	QComboBox* rowsfiltercomparatorcombobox2;
+	QLineEdit* rowsfilterline2;
 	QCheckBox* rowsfiltercasesensitive;
 	QCheckBox* rowsfilterwholeword;
 	QPushButton* rowsfilterbutton;
@@ -133,7 +137,7 @@ class cBricksDatabaseWidget : public QMainWindow
 
 	bool checkTable();
 
-	bool checkFormula(int row, const string& summary);
+	bool checkFormula(int row, cSummaryFormula& formula);
 
 	void setDataModified(bool datamodified);
 
@@ -157,6 +161,8 @@ private slots:
 
 	bool saveDatabaseAs();
 
+	void saveDatabaseCheck();
+
 	void addRow();
 
 	void removeSelectedRows();
diff --git a/CycloBranch/gui/cChromatogramWindow.cpp b/CycloBranch/gui/cChromatogramWindow.cpp
index ef6fc1e..f151a71 100644
--- a/CycloBranch/gui/cChromatogramWindow.cpp
+++ b/CycloBranch/gui/cChromatogramWindow.cpp
@@ -16,6 +16,7 @@ cChromatogramWindow::cChromatogramWindow(cTheoreticalSpectrumList& theoreticalsp
 	menuHelp = new QMenu(tr("&Help"), this);
 
 	chromatogramwindowwidget = new cChromatogramWindowWidget(theoreticalspectrumlist, this);
+	connect(chromatogramwindowwidget, SIGNAL(chromatogramWidgetDoubleClicked(int)), this, SLOT(chromatogramDoubleClickedSlot(int)));
 
 
 	toolbarFile = addToolBar(tr("File"));
@@ -55,6 +56,23 @@ cChromatogramWindow::cChromatogramWindow(cTheoreticalSpectrumList& theoreticalsp
 
 	toolbarView->addSeparator();
 
+	actionMouseSelection = new QAction(QIcon(":/images/icons/64.png"), tr("Mouse Selection Tool"), this);
+	actionMouseSelection->setShortcut(QKeySequence(Qt::CTRL + Qt::Key_T));
+	actionMouseSelection->setToolTip("Mouse Selection Tool (Ctrl + T)");
+	actionMouseSelection->setCheckable(true);
+	actionMouseSelection->setChecked(true);
+	actionMouseSelection->setEnabled(true);
+	toolbarView->addAction(actionMouseSelection);
+	connect(actionMouseSelection, SIGNAL(toggled(bool)), chromatogramwindowwidget, SLOT(enableMouseSelectionTool(bool)));
+
+	actionRetentionTime = new QAction(QIcon(":/images/icons/12.png"), tr("Retention Ti&me"), this);
+	actionRetentionTime->setShortcut(QKeySequence(Qt::CTRL + Qt::Key_M));
+	actionRetentionTime->setToolTip("Retention Time (Ctrl + M)");
+	actionRetentionTime->setCheckable(true);
+	actionRetentionTime->setChecked(true);
+	toolbarView->addAction(actionRetentionTime);
+	connect(actionRetentionTime, SIGNAL(toggled(bool)), chromatogramwindowwidget, SLOT(retentionTimeStateChanged(bool)));
+
 	actionAbsoluteIntensity = new QAction(QIcon(":/images/icons/11.png"), tr("&Absolute Intensity"), this);
 	actionAbsoluteIntensity->setShortcut(QKeySequence(Qt::CTRL + Qt::Key_I));
 	actionAbsoluteIntensity->setToolTip("Absolute Intensity (Ctrl + I)");
@@ -89,24 +107,70 @@ cChromatogramWindow::cChromatogramWindow(cTheoreticalSpectrumList& theoreticalsp
 	connect(actionHTMLDocumentation, SIGNAL(triggered()), this, SLOT(showHTMLDocumentation()));
 
 
+	toolbarTime = addToolBar(tr("Time and Spectrum ID"));
+
+	labelretentiontime = new QLabel(tr("Time: "));
+
+	minretentiontime = new QDoubleSpinBox();
+	minretentiontime->setToolTip("Minimum time");
+	minretentiontime->setDecimals(6);
+	minretentiontime->setRange(0, 10000000);
+	minretentiontime->setSingleStep(1);
+
+	labelseparatorretentiontime = new QLabel(tr("-"));
+
+	maxretentiontime = new QDoubleSpinBox();
+	maxretentiontime->setToolTip("Maximum time");
+	maxretentiontime->setDecimals(6);
+	maxretentiontime->setRange(0, 10000000);
+	maxretentiontime->setSingleStep(1);
+
+	setretentiontimeinterval = new QPushButton("Set Time");
+	setretentiontimeinterval->setMinimumWidth(75);
+	connect(setretentiontimeinterval, SIGNAL(released()), this, SLOT(setRetentionTimeInterval()));
+	connect(this, SIGNAL(emitRetentionTimeInterval(double, double)), chromatogramwindowwidget, SLOT(setRetentionTimeInterval(double, double)));
+
+	resetretentiontimeinterval = new QPushButton("Reset Time");
+	resetretentiontimeinterval->setMinimumWidth(75);
+	connect(resetretentiontimeinterval, SIGNAL(released()), chromatogramwindowwidget, SLOT(resetRetentionTimeInterval()));
+	connect(chromatogramwindowwidget, SIGNAL(updateRetentionTimeInterval(double, double)), this, SLOT(updateRetentionTimeInterval(double, double)));
+
+	hboxretentiontime = new QHBoxLayout();
+	hboxretentiontime->addWidget(labelretentiontime);
+	hboxretentiontime->addWidget(minretentiontime);
+	hboxretentiontime->addWidget(labelseparatorretentiontime);
+	hboxretentiontime->addWidget(maxretentiontime);
+	hboxretentiontime->addSpacing(5);
+	hboxretentiontime->addWidget(setretentiontimeinterval);
+	hboxretentiontime->addSpacing(5);
+	hboxretentiontime->addWidget(resetretentiontimeinterval);
+
+	widgetretentiontime = new QWidget();
+	widgetretentiontime->setLayout(hboxretentiontime);
+
+	toolbarTime->addWidget(widgetretentiontime);
+	toolbarTime->addSeparator();
+
 	labelscanid = new QLabel(tr("Spectrum ID: "));
 
 	minscanid = new QSpinBox();
+	minscanid->setToolTip("Minimum spectrum ID");
 	minscanid->setRange(1, 1000000);
 	minscanid->setSingleStep(1);
 
-	labelseparator = new QLabel(tr("-"));
+	labelseparatorscanid = new QLabel(tr("-"));
 
 	maxscanid = new QSpinBox();
+	maxscanid->setToolTip("Maximum spectrum ID");
 	maxscanid->setRange(1, 1000000);
 	maxscanid->setSingleStep(1);
 
-	setscanidinterval = new QPushButton("Set");
+	setscanidinterval = new QPushButton("Set ID");
 	setscanidinterval->setMinimumWidth(75);
 	connect(setscanidinterval, SIGNAL(released()), this, SLOT(setScanIDInterval()));
 	connect(this, SIGNAL(emitScanIDInterval(int, int)), chromatogramwindowwidget, SLOT(setScanIDInterval(int, int)));
 
-	resetscanidinterval = new QPushButton("Reset");
+	resetscanidinterval = new QPushButton("Reset ID");
 	resetscanidinterval->setMinimumWidth(75);
 	connect(resetscanidinterval, SIGNAL(released()), chromatogramwindowwidget, SLOT(resetScanIDInterval()));
 	connect(chromatogramwindowwidget, SIGNAL(updateScanIDInterval(int, int)), this, SLOT(updateScanIDInterval(int, int)));
@@ -114,7 +178,7 @@ cChromatogramWindow::cChromatogramWindow(cTheoreticalSpectrumList& theoreticalsp
 	hboxscanid = new QHBoxLayout();
 	hboxscanid->addWidget(labelscanid);
 	hboxscanid->addWidget(minscanid);
-	hboxscanid->addWidget(labelseparator);
+	hboxscanid->addWidget(labelseparatorscanid);
 	hboxscanid->addWidget(maxscanid);
 	hboxscanid->addSpacing(5);
 	hboxscanid->addWidget(setscanidinterval);
@@ -124,18 +188,7 @@ cChromatogramWindow::cChromatogramWindow(cTheoreticalSpectrumList& theoreticalsp
 	widgetscanid = new QWidget();
 	widgetscanid->setLayout(hboxscanid);
 
-	toolbarScanID = addToolBar(tr("Spectrum ID"));
-
-	actionMouseSelection = new QAction(QIcon(":/images/icons/64.png"), tr("Mouse Spectrum ID Selection Tool"), this);
-	actionMouseSelection->setShortcut(QKeySequence(Qt::CTRL + Qt::Key_T));
-	actionMouseSelection->setToolTip("Mouse Spectrum ID Selection Tool (Ctrl + T)");
-	actionMouseSelection->setCheckable(true);
-	actionMouseSelection->setChecked(true);
-	actionMouseSelection->setEnabled(true);
-	toolbarScanID->addAction(actionMouseSelection);
-	connect(actionMouseSelection, SIGNAL(toggled(bool)), chromatogramwindowwidget, SLOT(enableMouseSelectionTool(bool)));
-
-	toolbarScanID->addWidget(widgetscanid);
+	toolbarTime->addWidget(widgetscanid);
 
 
 	menuFile->addAction(actionExportImage);
@@ -146,6 +199,8 @@ cChromatogramWindow::cChromatogramWindow(cTheoreticalSpectrumList& theoreticalsp
 	menuView->addAction(actionZoomOut);
 	menuView->addAction(actionZoomReset);
 	menuView->addSeparator();
+	menuView->addAction(actionMouseSelection);
+	menuView->addAction(actionRetentionTime);
 	menuView->addAction(actionAbsoluteIntensity);
 	menuView->addSeparator();
 	menuView->addAction(actionHideTIC);
@@ -162,17 +217,25 @@ cChromatogramWindow::cChromatogramWindow(cTheoreticalSpectrumList& theoreticalsp
 	setCentralWidget(chromatogramwindowwidget);
 	centralWidget()->setContentsMargins(0, 0, 0, 0);
 
-	resize(1280, 780);
-
+	resize(defaultwinsizex, defaultwinsizey);
 }
 
 
 cChromatogramWindow::~cChromatogramWindow() {
 	delete chromatogramwindowwidget;
 
+	delete labelretentiontime;
+	delete minretentiontime;
+	delete labelseparatorretentiontime;
+	delete maxretentiontime;
+	delete setretentiontimeinterval;
+	delete resetretentiontimeinterval;
+	delete hboxretentiontime;
+	delete widgetretentiontime;
+
 	delete labelscanid;
 	delete minscanid;
-	delete labelseparator;
+	delete labelseparatorscanid;
 	delete maxscanid;
 	delete setscanidinterval;
 	delete resetscanidinterval;
@@ -184,11 +247,12 @@ cChromatogramWindow::~cChromatogramWindow() {
 	delete actionZoomIn;
 	delete actionZoomOut;
 	delete actionZoomReset;
+	delete actionMouseSelection;
+	delete actionRetentionTime;
 	delete actionAbsoluteIntensity;
 	delete actionHideTIC;
 	delete actionHideEIC;
 	delete actionHTMLDocumentation;
-	delete actionMouseSelection;
 
 	delete menuFile;
 	delete menuView;
@@ -204,9 +268,19 @@ void cChromatogramWindow::closeEvent(QCloseEvent *event) {
 }
 
 
+void cChromatogramWindow::recalculateTICChromatogram() {
+	chromatogramwindowwidget->recalculateTICChromatogram();
+}
+
+
 void cChromatogramWindow::keyPressEvent(QKeyEvent *event) {
 	if ((event->key() == Qt::Key_Enter) || (event->key() == Qt::Key_Return)) {
-		setScanIDInterval();
+		if (minscanid->hasFocus() || maxscanid->hasFocus()) {
+			setScanIDInterval();
+		}
+		if (minretentiontime->hasFocus() || maxretentiontime->hasFocus()) {
+			setRetentionTimeInterval();
+		}
 	}
 
 	event->accept();
@@ -264,6 +338,17 @@ void cChromatogramWindow::closeWindow() {
 }
 
 
+void cChromatogramWindow::updateRetentionTimeInterval(double mintime, double maxtime) {
+	this->minretentiontime->setValue(mintime);
+	this->maxretentiontime->setValue(maxtime);
+}
+
+
+void cChromatogramWindow::setRetentionTimeInterval() {
+	emit emitRetentionTimeInterval(minretentiontime->value(), maxretentiontime->value());
+}
+
+
 void cChromatogramWindow::updateScanIDInterval(int minid, int maxid) {
 	this->minscanid->setValue(minid);
 	this->maxscanid->setValue(maxid);
@@ -288,3 +373,8 @@ void cChromatogramWindow::showHTMLDocumentation() {
 	#endif
 }
 
+
+void cChromatogramWindow::chromatogramDoubleClickedSlot(int scanid) {
+	emit doubleClickedScanIDSignal(scanid);
+}
+
diff --git a/CycloBranch/gui/cChromatogramWindow.h b/CycloBranch/gui/cChromatogramWindow.h
index 427f14a..2d3018c 100644
--- a/CycloBranch/gui/cChromatogramWindow.h
+++ b/CycloBranch/gui/cChromatogramWindow.h
@@ -53,6 +53,12 @@ class cChromatogramWindow : public QMainWindow
 	void closeEvent(QCloseEvent *event);
 
 
+	/**
+		\brief Recalculate TIC chromatogram.
+	*/
+	void recalculateTICChromatogram();
+
+
 private:
 
 	QWidget* parent;
@@ -71,18 +77,28 @@ class cChromatogramWindow : public QMainWindow
 	QAction* actionZoomIn;
 	QAction* actionZoomOut;
 	QAction* actionZoomReset;
+	QAction* actionMouseSelection;
+	QAction* actionRetentionTime;
 	QAction* actionAbsoluteIntensity;
 	QAction* actionHideTIC;
 	QAction* actionHideEIC;
 
-	QToolBar* toolbarScanID;
-	QAction* actionMouseSelection;
+	QToolBar* toolbarTime;
+
+	QWidget* widgetretentiontime;
+	QHBoxLayout* hboxretentiontime;
+	QLabel* labelretentiontime;
+	QDoubleSpinBox* minretentiontime;
+	QLabel* labelseparatorretentiontime;
+	QDoubleSpinBox* maxretentiontime;
+	QPushButton* setretentiontimeinterval;
+	QPushButton* resetretentiontimeinterval;
 
 	QWidget* widgetscanid;
 	QHBoxLayout* hboxscanid;
 	QLabel* labelscanid;
 	QSpinBox* minscanid;
-	QLabel* labelseparator;
+	QLabel* labelseparatorscanid;
 	QSpinBox* maxscanid;
 	QPushButton* setscanidinterval;
 	QPushButton* resetscanidinterval;
@@ -107,13 +123,28 @@ class cChromatogramWindow : public QMainWindow
 
 
 	/**
-		\brief The signal is emitted when the range of scans has been changed.
+		\brief The signal is emitted when the range of retention time has been changed.
+		\param mintime minimum retention time
+		\param maxtime maximum retention time
+	*/
+	void emitRetentionTimeInterval(double mintime, double maxtime);
+
+
+	/**
+		\brief The signal is emitted when the range of scan numbers has been changed.
 		\param minid minimum scan id
 		\param maxid maximum scan id
 	*/
 	void emitScanIDInterval(int minid, int maxid);
 
 
+	/**
+		\brief The signal is emitted a chromatographic peak was double clicked.
+		\param scanid scan id
+	*/
+	void doubleClickedScanIDSignal(int scanid);
+
+
 private slots:
 
 
@@ -123,6 +154,12 @@ private slots:
 	void closeWindow();
 
 
+	void updateRetentionTimeInterval(double mintime, double maxtime);
+
+
+	void setRetentionTimeInterval();
+
+
 	void updateScanIDInterval(int minid, int maxid);
 
 
@@ -135,6 +172,8 @@ private slots:
 	void showHTMLDocumentation();
 
 
+	void chromatogramDoubleClickedSlot(int scanid);
+
 };
 
 #endif
diff --git a/CycloBranch/gui/cChromatogramWindowWidget.cpp b/CycloBranch/gui/cChromatogramWindowWidget.cpp
index f632c17..49fc20f 100644
--- a/CycloBranch/gui/cChromatogramWindowWidget.cpp
+++ b/CycloBranch/gui/cChromatogramWindowWidget.cpp
@@ -7,6 +7,7 @@ cChromatogramWindowWidget::cChromatogramWindowWidget(cTheoreticalSpectrumList& t
 
 	ticchromatogram.clear();
 	eicchromatogram.clear();
+	rtimes.clear();
 
 	currentscale = 1;
 	factor = 0.2;
@@ -15,6 +16,8 @@ cChromatogramWindowWidget::cChromatogramWindowWidget(cTheoreticalSpectrumList& t
 	pressedy = -1;
 	currentx = 0;
 	currenty = 0;
+	mintime = 0;
+	maxtime = 0;
 	minscan = 0;
 	maxscan = 0;
 
@@ -26,6 +29,7 @@ cChromatogramWindowWidget::cChromatogramWindowWidget(cTheoreticalSpectrumList& t
 	firstshow = true;
 	enablemouseselection = true;
 
+	retentiontime = true;
 	absoluteintensity = true;
 	hidetic = false;
 	hideeic = false;
@@ -135,6 +139,8 @@ void cChromatogramWindowWidget::recalculateTICChromatogram() {
 
 	ticchromatogram.clear();
 	spectrumcount = theoreticalspectrumlist->size();
+
+	rtimes.clear();
 	
 	QProgressDialog progress("Updating...", /*"Cancel"*/0, 0, spectrumcount, this);
 	progress.setMinimumWidth(250);
@@ -142,6 +148,8 @@ void cChromatogramWindowWidget::recalculateTICChromatogram() {
 	progress.installEventFilter(&filter);
 	progress.setMinimumDuration(0);
 	progress.setWindowModality(Qt::ApplicationModal);
+
+	rtimes.resize(spectrumcount);
 	
 	for (int i = 0; i < spectrumcount; i++) {
 		intensity = 0;
@@ -154,18 +162,22 @@ void cChromatogramWindowWidget::recalculateTICChromatogram() {
 		chromatogrampeak.absoluteintensity = intensity;
 		ticchromatogram.add(chromatogrampeak);
 
+		rtimes[i] = (*theoreticalspectrumlist)[i].getExperimentalSpectrum().getRetentionTime();
+
 		progress.setValue(i);
 	}
 
+	if ((spectrumcount > 0) && (rtimes[rtimes.size() - 1] == 0)) {
+		for (int i = 0; i < spectrumcount; i++) {
+			rtimes[i] = i + 1;
+		}
+	}
+
 	ticchromatogram.normalizeIntenzity();
 
 	progress.setValue(spectrumcount);
 
-	minscan = 1;
-	maxscan = max(1, ticchromatogram.size());
-	emit updateScanIDInterval(minscan, maxscan);
-
-	redrawScene();
+	resetScanIDInterval();
 }
 
 
@@ -191,7 +203,16 @@ void cChromatogramWindowWidget::wheelEvent(QWheelEvent *event) {
 	if (newmin < newmax) {
 		minscan = newmin;
 		maxscan = newmax;
+
 		emit updateScanIDInterval(minscan, maxscan);
+
+		if ((rtimes.size() > 0) && (rtimes.size() == ticchromatogram.size())) {
+			mintime = rtimes[minscan - 1];
+			maxtime = rtimes[maxscan - 1];
+			emit updateRetentionTimeInterval(mintime, maxtime);
+		}
+
+
 		redrawScene();
 	}
 
@@ -215,6 +236,12 @@ void cChromatogramWindowWidget::mouseMoveEvent(QMouseEvent *event) {
 
 			emit updateScanIDInterval(minscan, maxscan);
 
+			if ((rtimes.size() > 0) && (rtimes.size() == ticchromatogram.size())) {
+				mintime = rtimes[minscan - 1];
+				maxtime = rtimes[maxscan - 1];
+				emit updateRetentionTimeInterval(mintime, maxtime);
+			}
+
 			pressedx = currentx;
 			pressedy = currenty;
 
@@ -241,6 +268,12 @@ void cChromatogramWindowWidget::mouseReleaseEvent(QMouseEvent *event) {
 
 		emit updateScanIDInterval(minscan, maxscan);
 
+		if ((rtimes.size() > 0) && (rtimes.size() == ticchromatogram.size())) {
+			mintime = rtimes[minscan - 1];
+			maxtime = rtimes[maxscan - 1];
+			emit updateRetentionTimeInterval(mintime, maxtime);
+		}
+
 		pressedx = -1;
 		pressedy = -1;
 
@@ -289,11 +322,35 @@ void cChromatogramWindowWidget::mousePressEvent(QMouseEvent *event) {
 }
 
 
+void cChromatogramWindowWidget::mouseDoubleClickEvent(QMouseEvent *event) {
+	QGraphicsView::mouseDoubleClickEvent(event);
+	int currentscan;
+
+	if (event->button() == Qt::LeftButton) {
+		QPointF p = mapToScene(event->x(), event->y());
+		pressedx = (int)p.x();
+		pressedy = (int)p.y();
+
+		currentx = pressedx;
+		currenty = pressedy;
+
+		currentscan = getScanIDFromXPosition(currentx + origwidth / max(1, 2 * (maxscan - minscan + 1)), origwidth);
+
+		emit chromatogramWidgetDoubleClicked(currentscan - 1);
+
+		pressedx = -1;
+		currentx = -1;
+
+		redrawScene();
+	}
+
+	event->accept();
+}
+
+
 void cChromatogramWindowWidget::showEvent(QShowEvent *event) {
 	QGraphicsView::showEvent(event);
 
-	recalculateTICChromatogram();
-
 	if (firstshow) {
 		normalSize();
 		firstshow = false;
@@ -317,7 +374,7 @@ void cChromatogramWindowWidget::resizeEvent(QResizeEvent *event) {
 
 int cChromatogramWindowWidget::getScanIDFromXPosition(int x, int w) {
 	int scanid = (double)(x - leftmargin) / (double)(w - leftmargin - rightmargin)*(maxscan - minscan + 1) + minscan - 1;
-	return max(1, scanid);
+	return min(max(1, scanid), (int)ticchromatogram.size());
 }
 
 
@@ -351,6 +408,9 @@ void cChromatogramWindowWidget::redrawScene() {
 
 	int peakscount = 0;
 
+	int printscan;
+	bool printintensity;
+
 	if (!hidetic) {
 		if (absoluteintensity) {
 			maxintensitytic = ticchromatogram.getMaximumAbsoluteIntensityFromMZInterval((double)minscan, (double)maxscan, false, false, other, false);
@@ -398,18 +458,51 @@ void cChromatogramWindowWidget::redrawScene() {
 	}
 	scene->addLine(w - rightmargin, h - bottommargin, w - rightmargin, h - bottommargin + 10, QPen(Qt::black, 2, Qt::SolidLine));
 
-	simpletext = scene->addSimpleText(QString::number(minscan - 1), myFont);
+	printscan = minscan - 1;
+	if (retentiontime) {
+		if (printscan - 1 >= 0) {
+			simpletext = scene->addSimpleText(QString::number(rtimes[printscan - 1]), myFont);
+		}
+		else {
+			simpletext = scene->addSimpleText(QString::number(0), myFont);
+		}
+	}
+	else {
+		simpletext = scene->addSimpleText(QString::number(printscan), myFont);
+	}
 	simpletext->setPos(QPointF(leftmargin - simpletext->boundingRect().width() / 2, h - bottommargin + 12));
 
 	if (maxscan - minscan > rulergranularity) {
 		xstep = (w - leftmargin - rightmargin) / rulergranularity;
 		for (int i = 1; i < rulergranularity; i++) {
-			simpletext = scene->addSimpleText(QString::number(minscan + (maxscan - minscan) / rulergranularity * i), myFont);
+			printscan = minscan + (maxscan - minscan) / rulergranularity * i;
+			if (retentiontime) {
+				if (printscan - 1 >= 0) {
+					simpletext = scene->addSimpleText(QString::number(rtimes[printscan - 1]), myFont);
+				}
+				else {
+					simpletext = scene->addSimpleText(QString::number(0), myFont);
+				}
+			}
+			else {
+				simpletext = scene->addSimpleText(QString::number(printscan), myFont);
+			}
 			simpletext->setPos(QPointF(leftmargin + xstep * i - simpletext->boundingRect().width() / 2, h - bottommargin + 12));
 		}
 	}
 
-	simpletext = scene->addSimpleText(QString::number(maxscan), myFont);
+	printscan = maxscan;
+	if (retentiontime) {
+		if (printscan - 1 >= 0) {
+			simpletext = scene->addSimpleText(QString::number(rtimes[printscan - 1]), myFont);
+		}
+		else {
+			simpletext = scene->addSimpleText(QString::number(0), myFont);
+		}
+	}
+	else {
+		simpletext = scene->addSimpleText(QString::number(printscan), myFont);
+	}
 	simpletext->setPos(QPointF(w - rightmargin - simpletext->boundingRect().width() / 2, h - bottommargin + 12));
 
 	// y axis
@@ -467,15 +560,24 @@ void cChromatogramWindowWidget::redrawScene() {
 
 			x = getXPositionFromScanID((int)ticchromatogram[i].mzratio, w);
 
+			printintensity = true;
 			if (absoluteintensity) {
 				y = ticchromatogram[i].absoluteintensity / maxintensity * (h - topmargin - bottommargin);
+				if (ticchromatogram[i].absoluteintensity == 0) {
+					printintensity = false;
+				}
 			}
 			else {
 				y = ticchromatogram[i].relativeintensity / maxintensity * (h - topmargin - bottommargin);
+				if (ticchromatogram[i].relativeintensity == 0) {
+					printintensity = false;
+				}
 			}
 
-			line = scene->addLine(x, h - bottommargin - 2, x, h - bottommargin - std::max((int)y, 2), QPen(Qt::black, 2, Qt::SolidLine));
-			peakscount++;
+			if (printintensity) {
+				line = scene->addLine(x, h - bottommargin - 2, x, h - bottommargin - std::max((int)y, 2), QPen(Qt::black, 2, Qt::SolidLine));
+				peakscount++;
+			}
 
 		}
 
@@ -492,16 +594,25 @@ void cChromatogramWindowWidget::redrawScene() {
 
 			x = getXPositionFromScanID((int)eicchromatogram[i].mzratio, w);
 
+			printintensity = true;
 			if (absoluteintensity) {
 				y = eicchromatogram[i].absoluteintensity / maxintensity * (h - topmargin - bottommargin);
+				if (eicchromatogram[i].absoluteintensity == 0) {
+					printintensity = false;
+				}
 			}
 			else {
 				y = eicchromatogram[i].relativeintensity / maxintensity * (h - topmargin - bottommargin);
+				if (eicchromatogram[i].relativeintensity == 0) {
+					printintensity = false;
+				}
 			}
 
-			line = scene->addLine(x, h - bottommargin - 2, x, h - bottommargin - std::max((int)y, 2), QPen(Qt::red, 2, Qt::SolidLine));
-			line->setZValue(1);
-			peakscount++;
+			if (printintensity) {
+				line = scene->addLine(x, h - bottommargin - 2, x, h - bottommargin - std::max((int)y, 2), QPen(Qt::red, 2, Qt::SolidLine));
+				line->setZValue(1);
+				peakscount++;
+			}
 
 		}
 
@@ -518,21 +629,37 @@ void cChromatogramWindowWidget::redrawScene() {
 
 			x = getXPositionFromScanID((int)ticchromatogram[i].mzratio, w);
 
+			printintensity = true;
 			if (absoluteintensity) {
 				y = ticchromatogram[i].absoluteintensity / maxintensity * (h - topmargin - bottommargin);
+				if (ticchromatogram[i].absoluteintensity == 0) {
+					printintensity = false;
+				}
 			}
 			else {
 				y = ticchromatogram[i].relativeintensity / maxintensity * (h - topmargin - bottommargin);
+				if (ticchromatogram[i].relativeintensity == 0) {
+					printintensity = false;
+				}
 			}
 
-			simpletext = scene->addSimpleText(QString::number((int)ticchromatogram[i].mzratio) + " ", myFont);
-			tx = x - 2;
-			ty = h - bottommargin - std::max((int)y, 2) - simpletext->boundingRect().height() - 1 - 4;
-			simpletext->setPos(tx, ty);
-			simpletext->setBrush(Qt::black);
+			if (printintensity) {
+			
+				if (retentiontime) {
+					simpletext = scene->addSimpleText(QString::number(rtimes[i]) + " ", myFont);
+				}
+				else {
+					simpletext = scene->addSimpleText(QString::number((int)ticchromatogram[i].mzratio) + " ", myFont);
+				}
+				tx = x - 2;
+				ty = h - bottommargin - std::max((int)y, 2) - simpletext->boundingRect().height() - 1 - 4;
+				simpletext->setPos(tx, ty);
+				simpletext->setBrush(Qt::black);
+
+				if (scene->collidingItems(simpletext, Qt::IntersectsItemBoundingRect).size() > 0) {
+					scene->removeItem(simpletext);
+				}
 
-			if (scene->collidingItems(simpletext, Qt::IntersectsItemBoundingRect).size() > 0) {
-				scene->removeItem(simpletext);
 			}
 
 		}
@@ -550,22 +677,38 @@ void cChromatogramWindowWidget::redrawScene() {
 
 			x = getXPositionFromScanID((int)eicchromatogram[i].mzratio, w);
 
+			printintensity = true;
 			if (absoluteintensity) {
 				y = eicchromatogram[i].absoluteintensity / maxintensity * (h - topmargin - bottommargin);
+				if (eicchromatogram[i].absoluteintensity == 0) {
+					printintensity = false;
+				}
 			}
 			else {
 				y = eicchromatogram[i].relativeintensity / maxintensity * (h - topmargin - bottommargin);
+				if (eicchromatogram[i].relativeintensity == 0) {
+					printintensity = false;
+				}
 			}
 
-			simpletext = scene->addSimpleText(QString::number((int)eicchromatogram[i].mzratio) + " ", myFont);
-			tx = x - 2;
-			ty = h - bottommargin - std::max((int)y, 2) - simpletext->boundingRect().height() - 1 - 4;
-			simpletext->setPos(tx, ty);
-			simpletext->setBrush(Qt::red);
-			simpletext->setZValue(1);
+			if (printintensity) {
+
+				if (retentiontime) {
+					simpletext = scene->addSimpleText(QString::number(rtimes[i]) + " ", myFont);
+				}
+				else {
+					simpletext = scene->addSimpleText(QString::number((int)eicchromatogram[i].mzratio) + " ", myFont);
+				}
+				tx = x - 2;
+				ty = h - bottommargin - std::max((int)y, 2) - simpletext->boundingRect().height() - 1 - 4;
+				simpletext->setPos(tx, ty);
+				simpletext->setBrush(Qt::red);
+				simpletext->setZValue(1);
+
+				if (scene->collidingItems(simpletext, Qt::IntersectsItemBoundingRect).size() > 0) {
+					scene->removeItem(simpletext);
+				}
 
-			if (scene->collidingItems(simpletext, Qt::IntersectsItemBoundingRect).size() > 0) {
-				scene->removeItem(simpletext);
 			}
 
 		}
@@ -619,12 +762,29 @@ void cChromatogramWindowWidget::updateZoomGroup() {
 	zoomrect->setPen(QPen(Qt::black, 1, Qt::DashLine));
 	zoomrect->setRect(QRectF(QPointF(rx1, ry1), QPointF(rx2, ry2)));
 
-	QString qstr = "Spectrum ID: ";
-	qstr += QString::number(getScanIDFromXPosition((pressedx < currentx) ? pressedx : currentx, origwidth));
-	qstr += "-";
-	qstr += QString::number(getScanIDFromXPosition((pressedx < currentx) ? currentx : pressedx, origwidth));
-	qstr += "\ndiff: ";
-	qstr += QString::number(getScanIDFromXPosition((pressedx < currentx) ? currentx : pressedx, origwidth) - getScanIDFromXPosition((pressedx < currentx) ? pressedx : currentx, origwidth));
+	int from = getScanIDFromXPosition((pressedx < currentx) ? pressedx : currentx, origwidth);
+	int to = getScanIDFromXPosition((pressedx < currentx) ? currentx : pressedx, origwidth);
+
+	QString qstr;
+
+	if (retentiontime) {
+		if ((from > 0) && (from <= (int)rtimes.size()) && (to > 0) && (to <= (int)rtimes.size())) {
+			qstr += "Time: ";
+			qstr += QString::number(rtimes[from - 1]);
+			qstr += "-";
+			qstr += QString::number(rtimes[to - 1]);
+			qstr += "\ndiff: ";
+			qstr += QString::number(rtimes[to - 1] - rtimes[from - 1]);
+		}
+	}
+	else {
+		qstr += "Spectrum ID: ";
+		qstr += QString::number(from);
+		qstr += "-";
+		qstr += QString::number(to);
+		qstr += "\ndiff: ";
+		qstr += QString::number(to - from);
+	}
 
 	zoomsimpletextitem->setFont(myFont);
 	zoomsimpletextitem->setText(qstr);
@@ -700,15 +860,48 @@ void cChromatogramWindowWidget::normalSize() {
 }
 
 
+void cChromatogramWindowWidget::retentionTimeStateChanged(bool state) {
+	retentiontime = state;
+	redrawScene();
+}
+
+
 void cChromatogramWindowWidget::absoluteIntensityStateChanged(bool state) {
 	absoluteintensity = state;
 	redrawScene();
 }
 
 
+void cChromatogramWindowWidget::setRetentionTimeInterval(double mintime, double maxtime) {
+	if (rtimes.size() == 0) {
+		return;
+	}
+
+	int minid = 0;
+	int maxid = 0;
+
+	int size = (int)rtimes.size();
+	for (int i = 0; i < size; i++) {
+		if (fabs(rtimes[i] - mintime) < fabs(rtimes[minid] - mintime)) {
+			minid = i;
+		}
+		if (fabs(rtimes[i] - maxtime) < fabs(rtimes[maxid] - maxtime)) {
+			maxid = i;
+		}
+	}
+	
+	setScanIDInterval(minid + 1, maxid + 1);
+}
+
+
+void cChromatogramWindowWidget::resetRetentionTimeInterval() {
+	resetScanIDInterval();
+}
+
+
 void cChromatogramWindowWidget::setScanIDInterval(int minid, int maxid) {
 	if (maxid < minid) {
-		double tmp = maxid;
+		int tmp = maxid;
 		maxid = minid;
 		minid = tmp;
 	}
@@ -717,6 +910,12 @@ void cChromatogramWindowWidget::setScanIDInterval(int minid, int maxid) {
 	maxscan = min(maxid, ticchromatogram.size());
 	emit updateScanIDInterval(minscan, maxscan);
 
+	if ((rtimes.size() > 0) && (rtimes.size() == ticchromatogram.size())) {
+		mintime = rtimes[minscan - 1];
+		maxtime = rtimes[maxscan - 1];
+		emit updateRetentionTimeInterval(mintime, maxtime);
+	}
+
 	redrawScene();
 }
 
@@ -726,6 +925,12 @@ void cChromatogramWindowWidget::resetScanIDInterval() {
 	maxscan = max(1, ticchromatogram.size());
 	emit updateScanIDInterval(minscan, maxscan);
 
+	if (rtimes.size() > 0) {
+		mintime = rtimes[0];
+		maxtime = rtimes[rtimes.size() - 1];
+		emit updateRetentionTimeInterval(mintime, maxtime);
+	}
+
 	redrawScene();
 }
 
diff --git a/CycloBranch/gui/cChromatogramWindowWidget.h b/CycloBranch/gui/cChromatogramWindowWidget.h
index 5b9917f..49b56d1 100644
--- a/CycloBranch/gui/cChromatogramWindowWidget.h
+++ b/CycloBranch/gui/cChromatogramWindowWidget.h
@@ -114,6 +114,13 @@ class cChromatogramWindowWidget : public QGraphicsView
 	void mousePressEvent(QMouseEvent *event);
 
 
+	/**
+		\brief Handle the mouse double click event.
+		\param event pointer to QMouseEvent
+	*/
+	void mouseDoubleClickEvent(QMouseEvent *event);
+
+
 	/**
 		\brief Handle the widget show event.
 		\param event pointer to QShowEvent
@@ -133,6 +140,7 @@ class cChromatogramWindowWidget : public QGraphicsView
 	cTheoreticalSpectrumList* theoreticalspectrumlist;
 	cPeaksList ticchromatogram;
 	cPeaksList eicchromatogram;
+	vector<double> rtimes;
 
 	QWidget* parent;
 	QGraphicsScene* scene;
@@ -154,6 +162,9 @@ class cChromatogramWindowWidget : public QGraphicsView
 	int currentx;
 	int currenty;
 
+	double mintime;
+	double maxtime;
+
 	int minscan;
 	int maxscan;
 
@@ -165,6 +176,7 @@ class cChromatogramWindowWidget : public QGraphicsView
 	bool firstshow;
 	bool enablemouseselection;
 
+	bool retentiontime;
 	bool absoluteintensity;
 	bool hidetic;
 	bool hideeic;
@@ -187,15 +199,28 @@ class cChromatogramWindowWidget : public QGraphicsView
 
 signals:
 
+	/**
+		\brief The signal is emitted when the range of retention time has been changed.
+		\param mintime minimum retention time
+		\param maxtime maximum retention time
+	*/
+	void updateRetentionTimeInterval(double mintime, double maxtime);
+
 
 	/**
-		\brief The signal is emitted when the range of scans has been changed.
+		\brief The signal is emitted when the range of scan numbers has been changed.
 		\param minid minimum scan id
 		\param maxid maximum scan id
 	*/
 	void updateScanIDInterval(int minid, int maxid);
 
 
+	/**
+		\brief A chromatographic peak was double clicked.
+		\param scanid id of a scan
+	*/
+	void chromatogramWidgetDoubleClicked(int scanid);
+
 
 private slots:
 
@@ -209,9 +234,18 @@ private slots:
 	void normalSize();
 
 
+	void retentionTimeStateChanged(bool state);
+
+
 	void absoluteIntensityStateChanged(bool state);
 
 
+	void setRetentionTimeInterval(double mintime, double maxtime);
+
+
+	void resetRetentionTimeInterval();
+
+
 	void setScanIDInterval(int minid, int maxid);
 
 
diff --git a/CycloBranch/gui/cCyclicWidget.cpp b/CycloBranch/gui/cCyclicWidget.cpp
index 4c0ef4e..084570d 100644
--- a/CycloBranch/gui/cCyclicWidget.cpp
+++ b/CycloBranch/gui/cCyclicWidget.cpp
@@ -207,171 +207,201 @@ void paintCircle(QPainter& painter, vector<string>& acronymsofblocks, int center
 
 void generateCyclicLabelsToRight(bool nterminal, int rotationid, int rotationstart, int fragmentstart, int fragmentend, int numberofringblocks, unordered_set<cIonLabel, hash_cIonLabel>& labels, cParameters* parameters, cTheoreticalSpectrum* theoreticalspectrum, int centerx, int centery, int radius, double angle, int linesize, int cornerlinesize, string visibleionseries, string visibleneutralloss, int visiblerotationid, int branchstart, int branchend) {
 	double cumulativeangle;
-	string name;
-	int m;
-	int coverageindex = rotationid * (int)parameters->ionsfortheoreticalspectra.size() * (parameters->numberofgeneratedneutrallosses + 1);
-	bool skipiontype, skipneutralloss;
+	int j;
 
-	if ((visiblerotationid == -1) || ((parameters->peptidetype == cyclic) && (visiblerotationid == rotationid)) || ((parameters->peptidetype == cyclicpolyketide) && (visiblerotationid == rotationid)) || ((parameters->peptidetype == branchcyclic) && (visiblerotationid == rotationid/6))) {
-		
-		for (int i = 0; i < (int)parameters->ionsfortheoreticalspectra.size(); i++) {
+	cPeaksList* thpeaks = theoreticalspectrum->getTheoreticalPeaks();
+	string description;
+	size_t pos;
+	int rotid, serid;
+	for (int i = 0; i < thpeaks->size(); i++) {
 
-			skipiontype = false;
-			if ((visibleionseries.compare("") != 0) && (parameters->iondefinitions[parameters->ionsfortheoreticalspectra[i]].name.compare(visibleionseries) != 0)) {
-				skipiontype = true;
-			}
+		if (((*thpeaks)[i].matched > 0) && ((*thpeaks)[i].scrambled == false) && ((*thpeaks)[i].rotationid == rotationid)) {
 
-			for (int j = -1; j < (int)parameters->neutrallossesfortheoreticalspectra.size(); j++) {
+			description = (*thpeaks)[i].description;
+			description = description.substr(0, description.find(':'));
 
-				skipneutralloss = false;
-				if (visibleneutralloss.compare("all") != 0) {
-					if ((j == -1) && (visibleneutralloss.compare("none") != 0)) {
-						skipneutralloss = true;
+			if (description.find('[') == string::npos) {
+				if (parameters->precursorcharge > 0) {
+					pos = description.find("+ ");
+					if (pos != string::npos) {
+						description = description.substr(pos + 2);
+					}
+					else {
+						continue;
+					}
+				}
+				else {
+					pos = description.find("- ");
+					if (pos != string::npos) {
+						description = description.substr(pos + 2);
 					}
-					if ((j >= 0) && (parameters->neutrallossesdefinitions[parameters->neutrallossesfortheoreticalspectra[j]].summary.compare(visibleneutralloss) != 0)) {
-						skipneutralloss = true;
+					else {
+						continue;
 					}
 				}
 
-				if (!skipiontype && !skipneutralloss) {
+				if (visibleionseries.empty() || (!visibleionseries.empty() && (parameters->iondefinitions[(*thpeaks)[i].iontype].name.compare(visibleionseries) == 0))) {
 
-					if ((nterminal && parameters->iondefinitions[parameters->ionsfortheoreticalspectra[i]].nterminal) || (!nterminal && parameters->iondefinitions[parameters->ionsfortheoreticalspectra[i]].cterminal) || (parameters->peptidetype == cyclicpolyketide)) {
+					if ((visibleneutralloss.compare("all") == 0)
+						|| ((visibleneutralloss.compare("none") == 0) && (description.find(" -") == string::npos))
+						|| ((visibleneutralloss.compare("all") != 0) && (visibleneutralloss.compare("none") != 0) && (description.substr(description.find(" -") + 2).compare(visibleneutralloss) == 0))) {
 
-						m = 0;
-						for (int k = fragmentstart; k < fragmentend; k++) {
-							if ((branchstart == -1) || (branchend == -1) || ((branchstart >= 0) && (k < branchstart)) || ((branchend >= 0) && (k >= branchend))) {
-								if (theoreticalspectrum->getVisualCoverage()[coverageindex].series[k] > 0) {
-									name = theoreticalspectrum->getVisualCoverage()[coverageindex].name.substr(0, theoreticalspectrum->getVisualCoverage()[coverageindex].name.rfind('_') + 1);
+						rotid = (*thpeaks)[i].rotationid;
+						if ((rotid >= 0) && ((visiblerotationid == -1) || ((parameters->peptidetype == cyclic) && (visiblerotationid == rotid)) || ((parameters->peptidetype == cyclicpolyketide) && (visiblerotationid == rotid)) || ((parameters->peptidetype == branchcyclic) && (visiblerotationid == rotid / 6)))) {
 
-									if (parameters->peptidetype == cyclicpolyketide) {
-										name += parameters->iondefinitions[parameters->ionsfortheoreticalspectra[i]].name.substr(0, 2) + to_string(k + 1) + parameters->iondefinitions[parameters->ionsfortheoreticalspectra[i]].name.substr(2);
-									}
-									else {
-										name += parameters->iondefinitions[parameters->ionsfortheoreticalspectra[i]].name[0] + to_string(k + 1) + parameters->iondefinitions[parameters->ionsfortheoreticalspectra[i]].name.substr(1);
-									}
+							serid = (*thpeaks)[i].seriesid;
+							if (serid >= 0) {
+															   
+								if ((nterminal && parameters->iondefinitions[(*thpeaks)[i].iontype].nterminal) || (!nterminal && parameters->iondefinitions[(*thpeaks)[i].iontype].cterminal) || (parameters->peptidetype == cyclicpolyketide)) {
 
-									if (j >= 0) {
-										name += "-" + parameters->neutrallossesdefinitions[parameters->neutrallossesfortheoreticalspectra[j]].summary;
-									}
+									j = 0;
+									for (int k = fragmentstart; k < fragmentend; k++) {
+
+										if ((branchstart == -1) || (branchend == -1) || ((branchstart >= 0) && (k < branchstart)) || ((branchend >= 0) && (k >= branchend))) {
+
+											if (k == serid) {
+
+												cumulativeangle = angle * (double)((rotationstart + j + 1) % numberofringblocks) + angle / (double)2;
+												if (cumulativeangle < pi / 2) {
+													QPoint p(centerx + sin(cumulativeangle)*(radius + linesize) - sin(pi / 2 - cumulativeangle)*cornerlinesize, centery - sin(pi / 2 - cumulativeangle)*(radius + linesize) - sin(cumulativeangle)*cornerlinesize);
+													insertLabel(labels, p.x() + 10, p.y() - 10, description, false);
+												}
+												else if ((cumulativeangle >= pi / 2) && (cumulativeangle <= pi)) {
+													QPoint p(centerx + sin(pi - cumulativeangle)*(radius + linesize) + sin(cumulativeangle - pi / 2)*cornerlinesize, centery + sin(cumulativeangle - pi / 2)*(radius + linesize) - sin(pi - cumulativeangle)*cornerlinesize);
+													insertLabel(labels, p.x() + 10, p.y() - 10, description, false);
+												}
+												else if ((cumulativeangle >= pi) && (cumulativeangle <= 3 * pi / 2)) {
+													QPoint p(centerx - sin(cumulativeangle - pi)*(radius + linesize) + sin(3 * pi / 2 - cumulativeangle)*cornerlinesize, centery + sin(3 * pi / 2 - cumulativeangle)*(radius + linesize) + sin(cumulativeangle - pi)*cornerlinesize);
+													insertLabel(labels, p.x() - 10, p.y() - 10, description, true);
+												}
+												else {
+													QPoint p(centerx - sin(2 * pi - cumulativeangle)*(radius + linesize) - sin(cumulativeangle - 3 * pi / 2)*cornerlinesize, centery - sin(cumulativeangle - 3 * pi / 2)*(radius + linesize) + sin(2 * pi - cumulativeangle)*cornerlinesize);
+													insertLabel(labels, p.x() - 10, p.y() - 10, description, true);
+												}
+
+											}
+
+											j++;
+										}
 
-									cumulativeangle = angle * (double)((rotationstart + m + 1) % numberofringblocks) + angle / (double)2;
-									if (cumulativeangle < pi / 2) {
-										QPoint p3(centerx + sin(cumulativeangle)*(radius + linesize) - sin(pi / 2 - cumulativeangle)*cornerlinesize, centery - sin(pi / 2 - cumulativeangle)*(radius + linesize) - sin(cumulativeangle)*cornerlinesize);
-										insertLabel(labels, p3.x() + 10, p3.y() - 10, name, false);
-									}
-									else if ((cumulativeangle >= pi / 2) && (cumulativeangle <= pi)) {
-										QPoint p3(centerx + sin(pi - cumulativeangle)*(radius + linesize) + sin(cumulativeangle - pi / 2)*cornerlinesize, centery + sin(cumulativeangle - pi / 2)*(radius + linesize) - sin(pi - cumulativeangle)*cornerlinesize);
-										insertLabel(labels, p3.x() + 10, p3.y() - 10, name, false);
-									}
-									else if ((cumulativeangle >= pi) && (cumulativeangle <= 3 * pi / 2)) {
-										QPoint p3(centerx - sin(cumulativeangle - pi)*(radius + linesize) + sin(3 * pi / 2 - cumulativeangle)*cornerlinesize, centery + sin(3 * pi / 2 - cumulativeangle)*(radius + linesize) + sin(cumulativeangle - pi)*cornerlinesize);
-										insertLabel(labels, p3.x() - 10, p3.y() - 10, name, true);
-									}
-									else {
-										QPoint p3(centerx - sin(2 * pi - cumulativeangle)*(radius + linesize) - sin(cumulativeangle - 3 * pi / 2)*cornerlinesize, centery - sin(cumulativeangle - 3 * pi / 2)*(radius + linesize) + sin(2 * pi - cumulativeangle)*cornerlinesize);
-										insertLabel(labels, p3.x() - 10, p3.y() - 10, name, true);
 									}
+
 								}
-								m++;
+
 							}
+
 						}
 
 					}
 
 				}
 
-				coverageindex++;
-
 			}
 
 		}
 
 	}
+
 }
 
 
 void generateCyclicLabelsToLeft(bool nterminal, int rotationid, int rotationstart, int fragmentstart, int fragmentend, int numberofringblocks, unordered_set<cIonLabel, hash_cIonLabel>& labels, cParameters* parameters, cTheoreticalSpectrum* theoreticalspectrum, int centerx, int centery, int radius, double angle, int linesize, int cornerlinesize, string visibleionseries, string visibleneutralloss, int visiblerotationid, int branchstart, int branchend) {
 	double cumulativeangle;
-	string name;
-	int m;
-	int coverageindex = rotationid * (int)parameters->ionsfortheoreticalspectra.size() * (parameters->numberofgeneratedneutrallosses + 1);
-	bool skipiontype, skipneutralloss;
+	int j;
 
-	if ((visiblerotationid == -1) || ((parameters->peptidetype == cyclic) && (visiblerotationid == rotationid)) || ((parameters->peptidetype == cyclicpolyketide) && (visiblerotationid == rotationid)) || ((parameters->peptidetype == branchcyclic) && (visiblerotationid == rotationid/6))) {
+	cPeaksList* thpeaks = theoreticalspectrum->getTheoreticalPeaks();
+	string description;
+	size_t pos;
+	int rotid, serid;
+	for (int i = 0; i < thpeaks->size(); i++) {
 
-		for (int i = 0; i < (int)parameters->ionsfortheoreticalspectra.size(); i++) {
+		if (((*thpeaks)[i].matched > 0) && ((*thpeaks)[i].scrambled == false) && ((*thpeaks)[i].rotationid == rotationid)) {
 
-			skipiontype = false;
-			if ((visibleionseries.compare("") != 0) && (parameters->iondefinitions[parameters->ionsfortheoreticalspectra[i]].name.compare(visibleionseries) != 0)) {
-				skipiontype = true;
-			}
-
-			for (int j = -1; j < (int)parameters->neutrallossesfortheoreticalspectra.size(); j++) {
+			description = (*thpeaks)[i].description;
+			description = description.substr(0, description.find(':'));
 
-				skipneutralloss = false;
-				if (visibleneutralloss.compare("all") != 0) {
-					if ((j == -1) && (visibleneutralloss.compare("none") != 0)) {
-						skipneutralloss = true;
+			if (description.find('[') == string::npos) {
+				if (parameters->precursorcharge > 0) {
+					pos = description.find("+ ");
+					if (pos != string::npos) {
+						description = description.substr(pos + 2);
 					}
-					if ((j >= 0) && (parameters->neutrallossesdefinitions[parameters->neutrallossesfortheoreticalspectra[j]].summary.compare(visibleneutralloss) != 0)) {
-						skipneutralloss = true;
+					else {
+						continue;
+					}
+				}
+				else {
+					pos = description.find("- ");
+					if (pos != string::npos) {
+						description = description.substr(pos + 2);
+					}
+					else {
+						continue;
 					}
 				}
 
-				if (!skipiontype && !skipneutralloss) {
+				if (visibleionseries.empty() || (!visibleionseries.empty() && (parameters->iondefinitions[(*thpeaks)[i].iontype].name.compare(visibleionseries) == 0))) {
 
-					if ((nterminal && parameters->iondefinitions[parameters->ionsfortheoreticalspectra[i]].nterminal) || (!nterminal && parameters->iondefinitions[parameters->ionsfortheoreticalspectra[i]].cterminal) || (parameters->peptidetype == cyclicpolyketide)) {
+					if ((visibleneutralloss.compare("all") == 0)
+						|| ((visibleneutralloss.compare("none") == 0) && (description.find(" -") == string::npos))
+						|| ((visibleneutralloss.compare("all") != 0) && (visibleneutralloss.compare("none") != 0) && (description.substr(description.find(" -") + 2).compare(visibleneutralloss) == 0))) {
 
-						m = 0;
-						for (int k = fragmentstart; k < fragmentend; k++) {
-							if ((branchstart == -1) || (branchend == -1) || ((branchstart >= 0) && (k < branchstart)) || ((branchend >= 0) && (k >= branchend))) {
-								if (theoreticalspectrum->getVisualCoverage()[coverageindex].series[k] > 0) {
-									name = theoreticalspectrum->getVisualCoverage()[coverageindex].name.substr(0, theoreticalspectrum->getVisualCoverage()[coverageindex].name.rfind('_') + 1);
+						rotid = (*thpeaks)[i].rotationid;
+						if ((rotid >= 0) && ((visiblerotationid == -1) || ((parameters->peptidetype == cyclic) && (visiblerotationid == rotid)) || ((parameters->peptidetype == cyclicpolyketide) && (visiblerotationid == rotid)) || ((parameters->peptidetype == branchcyclic) && (visiblerotationid == rotid / 6)))) {
 
-									if (parameters->peptidetype == cyclicpolyketide) {
-										name += parameters->iondefinitions[parameters->ionsfortheoreticalspectra[i]].name.substr(0, 2) + to_string(k + 1) + parameters->iondefinitions[parameters->ionsfortheoreticalspectra[i]].name.substr(2);
-									}
-									else {
-										name += parameters->iondefinitions[parameters->ionsfortheoreticalspectra[i]].name[0] + to_string(k + 1) + parameters->iondefinitions[parameters->ionsfortheoreticalspectra[i]].name.substr(1);
-									}
+							serid = (*thpeaks)[i].seriesid;
+							if (serid >= 0) {
 
-									if (j >= 0) {
-										name += "-" + parameters->neutrallossesdefinitions[parameters->neutrallossesfortheoreticalspectra[j]].summary;
-									}
+								if ((nterminal && parameters->iondefinitions[(*thpeaks)[i].iontype].nterminal) || (!nterminal && parameters->iondefinitions[(*thpeaks)[i].iontype].cterminal) || (parameters->peptidetype == cyclicpolyketide)) {
+
+									j = 0;
+									for (int k = fragmentstart; k < fragmentend; k++) {
+
+										if ((branchstart == -1) || (branchend == -1) || ((branchstart >= 0) && (k < branchstart)) || ((branchend >= 0) && (k >= branchend))) {
+
+											if (k == serid) {
+
+												cumulativeangle = angle * (double)((2 * numberofringblocks - rotationstart + numberofringblocks - j - 1) % numberofringblocks) + angle / (double)2;
+												if (cumulativeangle < pi / 2) {
+													QPoint p(centerx + sin(cumulativeangle)*(radius - linesize) + sin(pi / 2 - cumulativeangle)*cornerlinesize, centery - sin(pi / 2 - cumulativeangle)*(radius - linesize) + sin(cumulativeangle)*cornerlinesize);
+													insertLabel(labels, p.x() - 5, p.y() - 5, description, true);
+												}
+												else if ((cumulativeangle >= pi / 2) && (cumulativeangle <= pi)) {
+													QPoint p(centerx + sin(pi - cumulativeangle)*(radius - linesize) - sin(cumulativeangle - pi / 2)*cornerlinesize, centery + sin(cumulativeangle - pi / 2)*(radius - linesize) + sin(pi - cumulativeangle)*cornerlinesize);
+													insertLabel(labels, p.x() - 5, p.y() - 5, description, true);
+												}
+												else if ((cumulativeangle >= pi) && (cumulativeangle <= 3 * pi / 2)) {
+													QPoint p(centerx - sin(cumulativeangle - pi)*(radius - linesize) - sin(3 * pi / 2 - cumulativeangle)*cornerlinesize, centery + sin(3 * pi / 2 - cumulativeangle)*(radius - linesize) - sin(cumulativeangle - pi)*cornerlinesize);
+													insertLabel(labels, p.x() + 10, p.y() - 10, description, false);
+												}
+												else {
+													QPoint p(centerx - sin(2 * pi - cumulativeangle)*(radius - linesize) + sin(cumulativeangle - 3 * pi / 2)*cornerlinesize, centery - sin(cumulativeangle - 3 * pi / 2)*(radius - linesize) - sin(2 * pi - cumulativeangle)*cornerlinesize);
+													insertLabel(labels, p.x() + 10, p.y() - 10, description, false);
+												}
+
+											}
+
+											j++;
+										}
 
-									cumulativeangle = angle * (double)((2 * numberofringblocks - rotationstart + numberofringblocks - m - 1) % numberofringblocks) + angle / (double)2;
-									if (cumulativeangle < pi / 2) {
-										QPoint p4(centerx + sin(cumulativeangle)*(radius - linesize) + sin(pi / 2 - cumulativeangle)*cornerlinesize, centery - sin(pi / 2 - cumulativeangle)*(radius - linesize) + sin(cumulativeangle)*cornerlinesize);
-										insertLabel(labels, p4.x() - 5, p4.y() - 5, name, true);
-									}
-									else if ((cumulativeangle >= pi / 2) && (cumulativeangle <= pi)) {
-										QPoint p4(centerx + sin(pi - cumulativeangle)*(radius - linesize) - sin(cumulativeangle - pi / 2)*cornerlinesize, centery + sin(cumulativeangle - pi / 2)*(radius - linesize) + sin(pi - cumulativeangle)*cornerlinesize);
-										insertLabel(labels, p4.x() - 5, p4.y() - 5, name, true);
-									}
-									else if ((cumulativeangle >= pi) && (cumulativeangle <= 3 * pi / 2)) {
-										QPoint p4(centerx - sin(cumulativeangle - pi)*(radius - linesize) - sin(3 * pi / 2 - cumulativeangle)*cornerlinesize, centery + sin(3 * pi / 2 - cumulativeangle)*(radius - linesize) - sin(cumulativeangle - pi)*cornerlinesize);
-										insertLabel(labels, p4.x() + 10, p4.y() - 10, name, false);
-									}
-									else {
-										QPoint p4(centerx - sin(2 * pi - cumulativeangle)*(radius - linesize) + sin(cumulativeangle - 3 * pi / 2)*cornerlinesize, centery - sin(cumulativeangle - 3 * pi / 2)*(radius - linesize) - sin(2 * pi - cumulativeangle)*cornerlinesize);
-										insertLabel(labels, p4.x() + 10, p4.y() - 10, name, false);
 									}
+
 								}
-								m++;
+
 							}
+
 						}
 
 					}
 
 				}
 
-				coverageindex++;
-
 			}
 
 		}
 
 	}
+
 }
 
 
@@ -522,27 +552,18 @@ void cCyclicWidget::paint(QPainter& painter) {
 	int linesize = 20;
 	int cornerlinesize = horizontalstep/8;
 
-	paintCircle(painter, acronyms, centerx, centery, radius, angle, horizontalstep, linesize, cornerlinesize, theoreticalspectrum->getVisualCoverage().size() > 0, visiblerotationid, labels);
+	paintCircle(painter, acronyms, centerx, centery, radius, angle, horizontalstep, linesize, cornerlinesize, theoreticalspectrum->getTheoreticalPeaks()->size() > 0, visiblerotationid, labels);
 		
-	if (parameters && !hidelabels && (theoreticalspectrum->getVisualCoverage().size() > 0)) {
+	if (parameters && !hidelabels && (theoreticalspectrum->getTheoreticalPeaks()->size() > 0)) {
 	
-		int half = (int)theoreticalspectrum->getVisualCoverage().size() / (int)parameters->ionsfortheoreticalspectra.size() / (parameters->numberofgeneratedneutrallosses + 1) / 2;
-		for (int i = 0; i < half; i++) {
+		for (int i = 0; i < size; i++) {
 			generateCyclicLabelsToRight(true, i, i, 0, size - 1, size, labels, parameters, theoreticalspectrum, centerx, centery, radius, angle, linesize, cornerlinesize, visibleionseries, visibleneutralloss, visiblerotationid, -1, -1);
 		}
-		for (int i = half; i < 2*half; i++) {
+		for (int i = size; i < 2*size; i++) {
 			generateCyclicLabelsToLeft(true, i, i, 0, size - 1, size, labels, parameters, theoreticalspectrum, centerx, centery, radius, angle, linesize, cornerlinesize, visibleionseries, visibleneutralloss, visiblerotationid, -1, -1);
 		}
 
-		painter.setPen(QPen(Qt::red, 2, Qt::SolidLine));
-		for (auto it = labels.begin(); it != labels.end(); ++it) {
-			if (it->alignright) {
-				painter.drawText(it->x - fm.width(it->label.c_str()), it->y, fm.width(it->label.c_str()), 20, Qt::AlignLeft, it->label.c_str());
-			}
-			else {
-				painter.drawText(it->x, it->y, width(), 20, Qt::AlignLeft, it->label.c_str());
-			}
-		}
+		drawLabels(painter, labels, width());
 
 	}
 	
diff --git a/CycloBranch/gui/cDrawPeptideWidget.cpp b/CycloBranch/gui/cDrawPeptideWidget.cpp
index 6c2b273..16f141c 100644
--- a/CycloBranch/gui/cDrawPeptideWidget.cpp
+++ b/CycloBranch/gui/cDrawPeptideWidget.cpp
@@ -151,7 +151,7 @@ cDrawPeptideWidget::cDrawPeptideWidget(QWidget* parent) {
 	mainbox->addLayout(vbox);
 	setLayout(mainbox);
 
-	resize(1280, 780);
+	resize(defaultwinsizex, defaultwinsizey);
 
 	connect(sequenceline, SIGNAL(textEdited(const QString&)), this, SLOT(sequenceChanged()));
 	connect(sequenceactioncopy, SIGNAL(triggered()), this, SLOT(sequenceCopy()));
diff --git a/CycloBranch/gui/cGraphWidget.cpp b/CycloBranch/gui/cGraphWidget.cpp
index d71416b..4492fb5 100644
--- a/CycloBranch/gui/cGraphWidget.cpp
+++ b/CycloBranch/gui/cGraphWidget.cpp
@@ -25,7 +25,7 @@ cGraphWidget::cGraphWidget() {
 
 	setLayout(layout);
 
-	resize(1280, 780);
+	resize(defaultwinsizex, defaultwinsizey);
 }
 
 
diff --git a/CycloBranch/gui/cImageWindow.cpp b/CycloBranch/gui/cImageWindow.cpp
index 5f17711..19083bd 100644
--- a/CycloBranch/gui/cImageWindow.cpp
+++ b/CycloBranch/gui/cImageWindow.cpp
@@ -295,8 +295,10 @@ cImageWindow::cImageWindow(QWidget* parent) {
 
 	layerslayout = new QGridLayout();
 	layerslayout->setAlignment(Qt::AlignTop);
+
 	connect(this, SIGNAL(layerChanged(int, bool, int, int)), imagewindowwidget, SLOT(changeLayer(int, bool, int, int)));
 	connect(this, SIGNAL(activeLayerChanged(int)), imagewindowwidget, SLOT(changeActiveLayer(int)));
+	connect(imagewindowwidget, SIGNAL(imageWidgetDoubleClicked(int)), this, SLOT(imageDoubleClickedSlot(int)));
 
 	layerscount = 0;
 	activelayer = 0;
@@ -507,7 +509,7 @@ cImageWindow::cImageWindow(QWidget* parent) {
 	connect(imagewindowwidget, SIGNAL(updateHistologyPosition(int, int, int, int, double)), this, SLOT(updateHistologySlot(int, int, int, int, double)));
 	connect(imagewindowwidget, SIGNAL(updateMicroscopyPosition(double, double, double, double, double)), this, SLOT(updateMicroscopySlot(double, double, double, double, double)));
 
-	resize(1280, 780);
+	resize(defaultwinsizex, defaultwinsizey);
 
 	lastimagedir = "./";
 	
@@ -1072,8 +1074,8 @@ void cImageWindow::saveImage() {
 }
 
 
-void cImageWindow::setFilterOptionsSlot(vector<cCoordinates> coordinates, string columnname, string comparatorname, string filterstring, bool casesensitive, bool wholeword) {
-	imagewindowwidget->setFilterOptions(coordinates, columnname, comparatorname, filterstring, casesensitive, wholeword);
+void cImageWindow::setFilterOptionsSlot(vector<cCoordinates> coordinates, bool operatortype, string columnname1, string comparatorname1, string filterstring1, string columnname2, string comparatorname2, string filterstring2, bool casesensitive, bool wholeword) {
+	imagewindowwidget->setFilterOptions(coordinates, operatortype, columnname1, comparatorname1, filterstring1, columnname2, comparatorname2, filterstring2, casesensitive, wholeword);
 }
 
 
@@ -1381,3 +1383,8 @@ void cImageWindow::updateRulerSlot(double value) {
 	rulerValue->setValue(value);
 }
 
+
+void cImageWindow::imageDoubleClickedSlot(int spectrumid) {
+	emit doubleClickedSpectrumIDSignal(spectrumid);
+}
+
diff --git a/CycloBranch/gui/cImageWindow.h b/CycloBranch/gui/cImageWindow.h
index 8cf3ba8..9846255 100644
--- a/CycloBranch/gui/cImageWindow.h
+++ b/CycloBranch/gui/cImageWindow.h
@@ -342,7 +342,7 @@ private slots:
 	void saveImage();
 
 
-	void setFilterOptionsSlot(vector<cCoordinates> coordinates, string columnname, string comparatorname, string filterstring, bool casesensitive, bool wholeword);
+	void setFilterOptionsSlot(vector<cCoordinates> coordinates, bool operatortype, string columnname1, string comparatorname1, string filterstring1, string columnname2, string comparatorname2, string filterstring2, bool casesensitive, bool wholeword);
 
 
 	void setMaxButtonReleased();
@@ -414,6 +414,9 @@ private slots:
 	void updateRulerSlot(double value);
 
 
+	void imageDoubleClickedSlot(int spectrumid);
+
+
 signals:
 
 
@@ -444,6 +447,13 @@ private slots:
 	void activeLayerChanged(int layerid);
 
 
+	/**
+		\brief The signal is emitted the image is double clicked.
+		\param spectrumid id of a spectrum
+	*/
+	void doubleClickedSpectrumIDSignal(int spectrumid);
+
+
 };
 
 #endif
diff --git a/CycloBranch/gui/cImageWindowWidget.cpp b/CycloBranch/gui/cImageWindowWidget.cpp
index 554bc01..f6efe22 100644
--- a/CycloBranch/gui/cImageWindowWidget.cpp
+++ b/CycloBranch/gui/cImageWindowWidget.cpp
@@ -13,9 +13,13 @@ cImageWindowWidget::cImageWindowWidget() {
 	setScene(scene);
 
 	coordinates.clear();
-	columnname = "";
-	comparatorname = "";
-	filteredstring = "";
+	operatortype = 0;
+	columnname1 = "";
+	comparatorname1 = "";
+	filterstring1 = "";
+	columnname2 = "";
+	comparatorname2 = "";
+	filterstring2 = "";
 	casesensitive = false;
 	wholeword = false;
 
@@ -137,11 +141,15 @@ QImage cImageWindowWidget::getImage() {
 }
 
 
-void cImageWindowWidget::setFilterOptions(vector<cCoordinates>& coordinates, string& columnname, string& comparatorname, string& filteredstring, bool casesensitive, bool wholeword) {
+void cImageWindowWidget::setFilterOptions(vector<cCoordinates>& coordinates, bool operatortype, string& columnname1, string& comparatorname1, string& filterstring1, string& columnname2, string& comparatorname2, string& filterstring2, bool casesensitive, bool wholeword) {
 	this->coordinates = coordinates;
-	this->columnname = columnname;
-	this->comparatorname = comparatorname;
-	this->filteredstring = filteredstring;
+	this->operatortype = operatortype;
+	this->columnname1 = columnname1;
+	this->comparatorname1 = comparatorname1;
+	this->filterstring1 = filterstring1;
+	this->columnname2 = columnname2;
+	this->comparatorname2 = comparatorname2;
+	this->filterstring2 = filterstring2;
 	this->casesensitive = casesensitive;
 	this->wholeword = wholeword;
 	redrawScene();
@@ -561,6 +569,56 @@ void cImageWindowWidget::mouseReleaseEvent(QMouseEvent *event) {
 }
 
 
+void cImageWindowWidget::mouseDoubleClickEvent(QMouseEvent *event) {
+	QGraphicsView::mouseDoubleClickEvent(event);
+	int x, y, spectrumid;
+
+	if (event->button() == Qt::LeftButton) {
+		QPointF p = mapToScene(event->x(), event->y());
+		pressedx = (int)p.x();
+		pressedy = (int)p.y();
+
+		currentx = pressedx;
+		currenty = pressedy;
+
+		if (vendor == bruker) {
+			x = currentx * (maxx + 1) / max(1, currentwidth) - leftshift;
+			y = currenty * (maxy + 1) / max(1, currentheight) - topshift;
+		}
+		else {
+			x = currentx * maxx / max(1, currentwidth) - leftshift + 1;
+			y = currenty * maxy / max(1, currentheight) - topshift + 1;
+		}
+
+		if ((currentx > 0) && (currenty > 0) && (currentx < currentwidth) && (currenty < currentheight)) {
+				
+			spectrumid = -1;
+			for (auto& it : coordinates) {
+				if ((it.x == x) && (it.y == y)) {
+					spectrumid = it.id;
+					break;
+				}
+			}
+
+			if (spectrumid != -1) {
+				emit imageWidgetDoubleClicked(spectrumid - 1);
+			}
+		}
+
+		pressedx = -1;
+		pressedy = -1;
+
+		setCursor(Qt::ArrowCursor);
+		cursoractivity = cursoractivity_none;
+
+		redrawScene();
+
+	}
+
+	event->accept();
+}
+
+
 void cImageWindowWidget::resizeEvent(QResizeEvent *event) {
 	QGraphicsView::resizeEvent(event);
 	redrawScene();
@@ -598,8 +656,22 @@ void cImageWindowWidget::redrawScene() {
 	QRectF rect_scene = mapToScene(rect_viewport).boundingRect();
 
 	QPixmap scaledpixmap = layersvector[layer_optical_image].pixmap->copy(rect_scene.x() / currentscale, rect_scene.y() / currentscale, rect_scene.width() / currentscale + 1, rect_scene.height() / currentscale + 1);
+
+	if (scaledpixmap.isNull()) {
+		return;
+	}
+
+	if (scaledpixmap.width() * currentscale * scaledpixmap.height() * currentscale > 100000000) {
+		// too many pixels
+		return;
+	}
+
 	scaledpixmap = scaledpixmap.scaledToHeight(scaledpixmap.height()*currentscale);
 
+	if (scaledpixmap.isNull()) {
+		return;
+	}
+
 	currentwidth = layersvector[layer_optical_image].pixmap->width()*currentscale;
 	currentheight = layersvector[layer_optical_image].pixmap->height()*currentscale;
 
@@ -678,7 +750,9 @@ void cImageWindowWidget::redrawScene() {
 			coord.mzratio = 0;
 			coord.relativeintensity += coordinates[i].relativeintensity;
 			coord.absoluteintensity += coordinates[i].absoluteintensity;
-			coord.name += "\n" + coordinates[i].name;
+			if (coord.name.find(coordinates[i].name) == string::npos) {
+				coord.name += "\n" + coordinates[i].name;
+			}
 			reduced_coordinates.erase(it);
 			reduced_coordinates.insert(coord);
 
@@ -861,8 +935,25 @@ void cImageWindowWidget::redrawScene() {
 		}
 
 		qstr = "Number of Points Selected: " + QString::number(reduced_coordinates.size());
-		if (!filteredstring.empty()) {
-			qstr += " (filtered by column: \"" + QString(columnname.c_str()) + "\", comparator: \"" + QString(comparatorname.c_str()) + "\", text: \"" + QString(filteredstring.c_str()) + "\", case sensitive: " + QString((casesensitive) ? "yes" : "no") + ", whole words only: " + QString((wholeword) ? "yes" : "no") + ")";
+		if (!filterstring1.empty() || !filterstring2.empty()) {
+			qstr += " (";
+		}
+		if (!filterstring1.empty()) {
+			qstr += "column: \"" + QString(columnname1.c_str()) + "\", comparator: \"" + QString(comparatorname1.c_str()) + "\", text: \"" + QString(filterstring1.c_str()) + "\"";
+		}
+		if (!filterstring1.empty() && !filterstring2.empty()) {
+			if (operatortype == 0) {
+				qstr += " or ";
+			}
+			else {
+				qstr += " and ";
+			}
+		}
+		if (!filterstring2.empty()) {
+			qstr += "column: \"" + QString(columnname2.c_str()) + "\", comparator: \"" + QString(comparatorname2.c_str()) + "\", text: \"" + QString(filterstring2.c_str()) + "\"";
+		}
+		if (!filterstring1.empty() || !filterstring2.empty()) {
+			qstr += ", case sensitive: " + QString((casesensitive) ? "yes" : "no") + ", whole words only: " + QString((wholeword) ? "yes" : "no") + ")";
 		}
 		qstr += "\n";
 		qstr += "Minimum Bounding Region:\nX: " + QString::number(xmin) + "-" + QString::number(xmax) + "; Y: " + QString::number(ymin) + "-" + QString::number(ymax) + "\n";
@@ -1905,7 +1996,15 @@ void cImageWindowWidget::setRulerValue(double value) {
 
 	if ((horizontalshift != horizontalScrollBar()->value()) || (verticalshift != verticalScrollBar()->value())) {
 		horizontalScrollBar()->setValue(horizontalshift);
+		if (horizontalshift != horizontalScrollBar()->value()) {
+			// if horizontalshift > maximum value, setValue was ignored
+			redrawScene();
+		}
 		verticalScrollBar()->setValue(verticalshift);
+		if (verticalshift != verticalScrollBar()->value()) {
+			// if verticalshift > maximum value, setValue was ignored
+			redrawScene();
+		}
 	}
 	else {
 		redrawScene();
diff --git a/CycloBranch/gui/cImageWindowWidget.h b/CycloBranch/gui/cImageWindowWidget.h
index 30d7ba0..b4cfd13 100644
--- a/CycloBranch/gui/cImageWindowWidget.h
+++ b/CycloBranch/gui/cImageWindowWidget.h
@@ -249,13 +249,17 @@ class cImageWindowWidget : public QGraphicsView
 	/**
 		\brief Set options which was used to filter the points.
 		\param coordinates a vector of coordinates
-		\param columnname name of column which was compared
-		\param comparatorname name of used comparator
-		\param filteredstring a string used to filter the points
+		\param operatortype the type of operator (0 = or; 1 = and)
+		\param columnname1 name of column which was compared
+		\param comparatorname1 name of used comparator
+		\param filterstring1 a string used to filter the points
+		\param columnname2 name of column which was compared
+		\param comparatorname2 name of used comparator
+		\param filterstring2 a string used to filter the points
 		\param casesensitive true if the string was used as a casesensitive, false otherwise
 		\param wholeword true if whole words only are compared, false otherwise
 	*/
-	void setFilterOptions(vector<cCoordinates>& coordinates, string& columnname, string& comparatorname, string& filteredstring, bool casesensitive, bool wholeword);
+	void setFilterOptions(vector<cCoordinates>& coordinates, bool operatortype, string& columnname1, string& comparatorname1, string& filterstring1, string& columnname2, string& comparatorname2, string& filterstring2, bool casesensitive, bool wholeword);
 
 
 	/**
@@ -358,6 +362,13 @@ class cImageWindowWidget : public QGraphicsView
 	void mouseReleaseEvent(QMouseEvent *event);
 
 
+	/**
+		\brief Handle the mouse double click event.
+		\param event pointer to QMouseEvent
+	*/
+	void mouseDoubleClickEvent(QMouseEvent *event);
+
+
 	/**
 		\brief Handle the resize event.
 		\param event pointer to QResizeEvent
@@ -417,15 +428,26 @@ class cImageWindowWidget : public QGraphicsView
 	void updateRuler(double size);
 
 
+	/**
+		\brief The image was double clicked.
+		\param spectrumid id of a spectrum
+	*/
+	void imageWidgetDoubleClicked(int spectrumid);
+
+
 private:
 
 	QWidget* parent;
 	QGraphicsScene* scene;
 
 	vector<cCoordinates> coordinates;
-	string columnname;
-	string comparatorname;
-	string filteredstring;
+	bool operatortype;
+	string columnname1;
+	string comparatorname1;
+	string filterstring1;
+	string columnname2;
+	string comparatorname2;
+	string filterstring2;
 	bool casesensitive;
 	bool wholeword;
 
diff --git a/CycloBranch/gui/cLinearWidget.cpp b/CycloBranch/gui/cLinearWidget.cpp
index 5f9ae5e..427392d 100644
--- a/CycloBranch/gui/cLinearWidget.cpp
+++ b/CycloBranch/gui/cLinearWidget.cpp
@@ -15,19 +15,45 @@ bool operator == (cIonLabel const& a, cIonLabel const& b) {
 
 
 void insertLabel(unordered_set<cIonLabel, hash_cIonLabel>& labels, int x, int y, string& description, bool alignright) {
-	cIonLabel label;
-	label.x = x;
-	label.y = y;
-	label.label = description;
-	label.alignright = alignright;
-
-	if (labels.count(label) == 1) {
-		auto it = labels.find(label);
-		label.label = it->label + "," + label.label;
+	cIonLabel newlabel;
+	newlabel.x = x;
+	newlabel.y = y;
+	newlabel.labelset.insert(description);
+	newlabel.alignright = alignright;
+
+	if (labels.count(newlabel) == 1) {
+		auto it = labels.find(newlabel);
+		newlabel.labelset = it->labelset;
+		newlabel.labelset.insert(description);
 		labels.erase(it);
 	}
 
-	labels.insert(label);
+	labels.insert(newlabel);
+}
+
+
+void drawLabels(QPainter& painter, unordered_set<cIonLabel, hash_cIonLabel>& labels, int width) {
+	QFont myFont("Courier", 9);
+	QFontMetrics fm(myFont);
+	string labeldesc;
+
+	painter.setPen(QPen(Qt::red, 2, Qt::SolidLine));
+	for (auto& it : labels) {
+		labeldesc = "";
+		for (auto& it2 : it.labelset) {
+			labeldesc += it2 + ",";
+		}
+		if (labeldesc.size() > 0) {
+			labeldesc = labeldesc.substr(0, labeldesc.size() - 1);
+		}
+		labeldesc.erase(remove_if(begin(labeldesc), end(labeldesc), isWhiteSpace), end(labeldesc));
+		if (it.alignright) {
+			painter.drawText(it.x - fm.width(labeldesc.c_str()), it.y, fm.width(labeldesc.c_str()), 20, Qt::AlignLeft, labeldesc.c_str());
+		}
+		else {
+			painter.drawText(it.x, it.y, width, 20, Qt::AlignLeft, labeldesc.c_str());
+		}
+	}
 }
 
 
@@ -182,7 +208,7 @@ void cLinearWidget::paint(QPainter& painter) {
 			painter.setPen(QPen(Qt::black, 2, Qt::SolidLine));
 			painter.drawLine(leftmargin + horizontalstep/4 + horizontalstep*i + horizontalstep/2, topmargin + 11, leftmargin + horizontalstep/4 + horizontalstep*(i + 1), topmargin + 11);
 
-			if (theoreticalspectrum->getVisualCoverage().size() > 0) {
+			if (theoreticalspectrum->getTheoreticalPeaks()->size() > 0) {
 				painter.setPen(QPen(Qt::black, 2, Qt::DashLine));
 				painter.drawLine(leftmargin + horizontalstep*(i + 1), topmargin - 10, leftmargin + horizontalstep*(i + 1), topmargin + 30);	
 				painter.drawLine(leftmargin + horizontalstep/4 + horizontalstep/8 + horizontalstep*i + horizontalstep/2, topmargin - 10, leftmargin + horizontalstep*(i + 1), topmargin + - 10);
@@ -191,85 +217,76 @@ void cLinearWidget::paint(QPainter& painter) {
 		}
 	}
 	
-	if (parameters && !hidelabels && (theoreticalspectrum->getVisualCoverage().size() > 0)) {
+	if (parameters && !hidelabels && theoreticalspectrum->getTheoreticalPeaks()) {
 
 		unordered_set<cIonLabel, hash_cIonLabel> labels;
 		labels.clear();
 
-		string name;
-		int len = (int)theoreticalspectrum->getVisualCoverage()[0].series.size();
-		int coverageindex = 0;
-		bool skipiontype, skipneutralloss;
-
-		for (int i = 0; i < (int)parameters->ionsfortheoreticalspectra.size(); i++) {
+		cPeaksList* thpeaks = theoreticalspectrum->getTheoreticalPeaks();
+		string description;
+		size_t pos;
+		for (int i = 0; i < thpeaks->size(); i++) {
 
-			skipiontype = false;
-			if ((visibleionseries.compare("") != 0) && (parameters->iondefinitions[parameters->ionsfortheoreticalspectra[i]].name.compare(visibleionseries) != 0)) {
-				skipiontype = true;
-			}
+			if ((*thpeaks)[i].matched > 0) {
 
-			for (int j = -1; j < (int)parameters->neutrallossesfortheoreticalspectra.size(); j++) {
+				description = (*thpeaks)[i].description;
+				description = description.substr(0, description.find(':'));
 
-				skipneutralloss = false;
-				if (visibleneutralloss.compare("all") != 0) {
-					if ((j == -1) && (visibleneutralloss.compare("none") != 0)) {
-						skipneutralloss = true;
+				if (description.find('[') == string::npos) {
+					if (parameters->precursorcharge > 0) {
+						pos = description.find("+ ");
+						if (pos != string::npos) {
+							description = description.substr(pos + 2);
+						}
+						else {
+							continue;
+						}
 					}
-					if ((j >= 0) && (parameters->neutrallossesdefinitions[parameters->neutrallossesfortheoreticalspectra[j]].summary.compare(visibleneutralloss) != 0)) {
-						skipneutralloss = true;
+					else {
+						pos = description.find("- ");
+						if (pos != string::npos) {
+							description = description.substr(pos + 2);
+						}
+						else {
+							continue;
+						}
 					}
-				}
 
-				if (!skipiontype && !skipneutralloss) {
+					if (visibleionseries.empty() || (!visibleionseries.empty() && (parameters->iondefinitions[(*thpeaks)[i].iontype].name.compare(visibleionseries) == 0))) {
 
-					if (((parameters->peptidetype == linear) && (parameters->iondefinitions[parameters->ionsfortheoreticalspectra[i]].nterminal))
-						|| ((parameters->peptidetype == linearpolyketide) && ((parameters->ionsfortheoreticalspectra[i] == l1h_ion) || (parameters->ionsfortheoreticalspectra[i] == l2h_ion) || (parameters->ionsfortheoreticalspectra[i] == l1oh_ion) || (parameters->ionsfortheoreticalspectra[i] == l2oh_ion)))) {
-						for (int k = 0; k < len; k++) {
-							if (theoreticalspectrum->getVisualCoverage()[coverageindex].series[k] > 0) {
-								if (parameters->peptidetype == linearpolyketide) {
-									name = parameters->iondefinitions[parameters->ionsfortheoreticalspectra[i]].name.substr(0, 2) + to_string(k + 1) + parameters->iondefinitions[parameters->ionsfortheoreticalspectra[i]].name.substr(2);
-								}
-								else {
-									name = parameters->iondefinitions[parameters->ionsfortheoreticalspectra[i]].name[0] + to_string(k + 1) + parameters->iondefinitions[parameters->ionsfortheoreticalspectra[i]].name.substr(1);
-								}
-								if (j >= 0) {
-									name += "-" + parameters->neutrallossesdefinitions[parameters->neutrallossesfortheoreticalspectra[j]].summary;
+						if ((visibleneutralloss.compare("all") == 0) 
+							|| ((visibleneutralloss.compare("none") == 0) && (description.find(" -") == string::npos))
+							|| ((visibleneutralloss.compare("all") != 0) && (visibleneutralloss.compare("none") != 0) && (description.substr(description.find(" -") + 2).compare(visibleneutralloss) == 0))) {
+
+							if (((parameters->peptidetype == linear) && (parameters->iondefinitions[(*thpeaks)[i].iontype].nterminal))
+								|| ((parameters->peptidetype == linearpolyketide) && (((*thpeaks)[i].iontype == l1h_ion) || ((*thpeaks)[i].iontype == l2h_ion) || ((*thpeaks)[i].iontype == l1oh_ion) || ((*thpeaks)[i].iontype == l2oh_ion)))) {
+
+								if ((*thpeaks)[i].seriesid >= 0) {
+									insertLabel(labels, leftmargin + horizontalstep / 4 + horizontalstep / 8 + horizontalstep * (*thpeaks)[i].seriesid + horizontalstep / 2, topmargin - 35, description, false);
 								}
-								insertLabel(labels, leftmargin + horizontalstep / 4 + horizontalstep / 8 + horizontalstep * k + horizontalstep / 2, topmargin - 35, name, false);
+
 							}
-						}
-					}
 
-					if (((parameters->peptidetype == linear) && (parameters->iondefinitions[parameters->ionsfortheoreticalspectra[i]].cterminal)) ||
-						((parameters->peptidetype == linearpolyketide) && ((parameters->ionsfortheoreticalspectra[i] == r1h_ion) || (parameters->ionsfortheoreticalspectra[i] == r2h_ion) || (parameters->ionsfortheoreticalspectra[i] == r1oh_ion) || (parameters->ionsfortheoreticalspectra[i] == r2oh_ion)))) {
-						for (int k = len - 1; k >= 0; k--) {
-							if (theoreticalspectrum->getVisualCoverage()[coverageindex].series[len - k - 1] > 0) {
-								if (parameters->peptidetype == linearpolyketide) {
-									name = parameters->iondefinitions[parameters->ionsfortheoreticalspectra[i]].name.substr(0, 2) + to_string(len - k) + parameters->iondefinitions[parameters->ionsfortheoreticalspectra[i]].name.substr(2);
-								}
-								else {
-									name = parameters->iondefinitions[parameters->ionsfortheoreticalspectra[i]].name[0] + to_string(len - k) + parameters->iondefinitions[parameters->ionsfortheoreticalspectra[i]].name.substr(1);
-								}
-								if (j >= 0) {
-									name += "-" + parameters->neutrallossesdefinitions[parameters->neutrallossesfortheoreticalspectra[j]].summary;
+							if (((parameters->peptidetype == linear) && (parameters->iondefinitions[(*thpeaks)[i].iontype].cterminal)) ||
+								((parameters->peptidetype == linearpolyketide) && (((*thpeaks)[i].iontype == r1h_ion) || ((*thpeaks)[i].iontype == r2h_ion) || ((*thpeaks)[i].iontype == r1oh_ion) || ((*thpeaks)[i].iontype == r2oh_ion)))) {
+
+								if ((*thpeaks)[i].seriesid >= 0) {
+									insertLabel(labels, leftmargin + horizontalstep * (size - (*thpeaks)[i].seriesid - 1), topmargin + 35, description, false);
 								}
-								insertLabel(labels, leftmargin + horizontalstep * (k + 1), topmargin + 35, name, false);
+
 							}
+
 						}
+
 					}
 
 				}
 
-				coverageindex++;
-
 			}
 
 		}
 
-		painter.setPen(QPen(Qt::red, 2, Qt::SolidLine));
-		for (auto it = labels.begin(); it != labels.end(); ++it) {
-			painter.drawText(it->x, it->y, width(), 20, Qt::AlignLeft, it->label.c_str());
-		}
+		drawLabels(painter, labels, width());
 	
 	}
 	
diff --git a/CycloBranch/gui/cLinearWidget.h b/CycloBranch/gui/cLinearWidget.h
index 0d87b9f..51f00d5 100644
--- a/CycloBranch/gui/cLinearWidget.h
+++ b/CycloBranch/gui/cLinearWidget.h
@@ -34,9 +34,9 @@ struct cIonLabel {
 
 
 	/**
-		\brief Label of a ion.
+		\brief Set of labels to be merged.
 	*/ 
-	string label;
+	set<string> labelset;
 
 
 	/**
@@ -59,7 +59,7 @@ struct cIonLabel {
 	void clear() {
 		x = 0;
 		y = 0;
-		label = "";
+		labelset.clear();
 		alignright = false;
 	}
 
@@ -103,6 +103,15 @@ bool operator == (cIonLabel const& a, cIonLabel const& b);
 void insertLabel(unordered_set<cIonLabel, hash_cIonLabel>& labels, int x, int y, string& description, bool alignright);
 
 
+/**
+	\brief Draw labels of fragment ions.
+	\param painter reference to a painter
+	\param labels unordered set of labels
+	\param width widget width
+*/
+void drawLabels(QPainter& painter, unordered_set<cIonLabel, hash_cIonLabel>& labels, int width);
+
+
 /**
 	\brief Visualization of a linear peptide.
 */
diff --git a/CycloBranch/gui/cMainThread.cpp b/CycloBranch/gui/cMainThread.cpp
index f321350..93db270 100644
--- a/CycloBranch/gui/cMainThread.cpp
+++ b/CycloBranch/gui/cMainThread.cpp
@@ -87,6 +87,8 @@ void cMainThread::run() {
 	isotopepatterncache.clear();
 	isotopepatterncache.unlock();
 
+	int hrs, mins, secs;
+
 	QTime time;
 	time.start();
 
@@ -94,14 +96,23 @@ void cMainThread::run() {
 
 	*os << appname.toStdString() << " started at " << time.currentTime().toString().toStdString() << "." << endl << endl;
 
+	if (parameters.mode == denovoengine) {
+		if (parameters.peptidetype == other) {
+			*os << "Error: The peptide type 'other' cannot be used in this mode." << endl;
+			emitEndSignals();
+			return;
+		}
+	}
+
 	parameters.setOutputStream(*os);
 	if (parameters.checkAndPrepare(terminatecomputation) == -1) {
 		emitEndSignals();
 		return;
 	}
+
 	*os << parameters.printToString();
 
-	if (parameters.mode == singlecomparison) {
+	if ((parameters.mode == singlecomparison) && (parameters.peptidetype != other)) {
 		if (!checkRegex(parameters.peptidetype, parameters.searchedsequence, errormessage)) {
 			*os << "Error: " << errormessage << endl;
 			emitEndSignals();
@@ -109,7 +120,7 @@ void cMainThread::run() {
 		}
 	}
 
-	if ((parameters.mode == denovoengine) || (parameters.mode == singlecomparison) || (parameters.mode == databasesearch)) {
+	if ((parameters.mode == denovoengine) || ((parameters.mode == singlecomparison) && (parameters.peptidetype != other)) || ((parameters.mode == databasesearch) && (parameters.peptidetype != other))) {
 		if (!parameters.bricksdatabase.replaceAcronymsByIDs(parameters.searchedsequence, errormessage)) {
 			*os << "Error: " << errormessage << endl;
 			emitEndSignals();
@@ -136,13 +147,13 @@ void cMainThread::run() {
 		return;
 	}
 
-	int startscanno = ((parameters.mode == dereplication) || (parameters.mode == singlecomparison)) ? 0 : parameters.scannumber - 1;
-	int endscanno = ((parameters.mode == dereplication) || (parameters.mode == singlecomparison)) ? parameters.peaklistseries.size() : parameters.scannumber;
+	int startscanno = ((parameters.mode == dereplication) || (parameters.mode == compoundsearch) || (parameters.mode == singlecomparison)) ? 0 : parameters.scannumber - 1;
+	int endscanno = ((parameters.mode == dereplication) || (parameters.mode == compoundsearch) || (parameters.mode == singlecomparison)) ? parameters.peaklistseries.size() : parameters.scannumber;
 	for (int i = startscanno; i < endscanno; i++) {
 		parameters.peaklistseries[i].sortbyMass();
 
 		if (parameters.peaklistseries[i].normalizeIntenzity() == -1) {
-			if ((parameters.mode == dereplication) || (parameters.mode == singlecomparison)) {
+			if ((parameters.mode == dereplication) || (parameters.mode == compoundsearch) || (parameters.mode == singlecomparison)) {
 				*os << "Warning: the spectrum no. " << i + 1 << " is empty or the format of peaklist is incorrect." << endl;
 			}
 			else {
@@ -159,6 +170,12 @@ void cMainThread::run() {
 			parameters.peaklistseries[i].cropMaximumMZRatio(charge(uncharge(parameters.precursormass, parameters.precursorcharge), (parameters.precursorcharge > 0)?1:-1), parameters.precursormasserrortolerance);
 		}
 
+		if ((parameters.mode == dereplication) || (parameters.mode == compoundsearch)) {
+			if (parameters.maximummz > 0) {
+				parameters.peaklistseries[i].cropMaximumMZRatio(parameters.maximummz, parameters.fragmentmasserrortolerance);
+			}
+		}
+
 		parameters.peaklistseries[i].cropAbsoluteIntenzity(parameters.minimumabsoluteintensitythreshold);
 		parameters.peaklistseries[i].cropRelativeIntenzity(parameters.minimumrelativeintensitythreshold);
 
@@ -173,6 +190,32 @@ void cMainThread::run() {
 		}
 	}
 
+	if (parameters.prepareLossesAndCompounds(terminatecomputation) == -1) {
+		emitEndSignals();
+		return;
+	}
+
+	if (parameters.mode == compoundsearch) {
+		int compoundslimit = 5000000;
+		if (parameters.generateisotopepattern) {
+			compoundslimit = 1000000;
+		}
+		if (parameters.sequencedatabase.size() > compoundslimit) {
+			parameters.sequencedatabase.clear();
+			*os << "Error: The number of generated compounds exceeded the limit " + to_string(compoundslimit) + ". Please, adjust the settings to limit the number of compounds." << endl;
+
+			secs = time.elapsed() / 1000;
+			mins = (secs / 60) % 60;
+			hrs = (secs / 3600);
+			secs = secs % 60;
+
+			*os << "Execution time: " << to_string(hrs) << " hrs, " << to_string(mins) << " min, " << to_string(secs) << " sec." << endl << endl;
+
+			emitEndSignals();
+			return;
+		}
+	}
+
 	if ((parameters.mode == denovoengine) || (parameters.mode == singlecomparison) || (parameters.mode == databasesearch)) {
 		int startmodifid, endmodifid, middlemodifid;
 		
@@ -197,14 +240,28 @@ void cMainThread::run() {
 			cCandidate c;
 			vector<nodeEdge> netmp;
 
-			parseBranch(parameters.peptidetype, parameters.searchedsequence, v, branchstart, branchend);
-			// startmodifid, endmodifid and middlemodifid were filled up by checkModifications
-			c.setCandidate(v, netmp, fragmentIonTypeEnd, startmodifid, endmodifid, middlemodifid, branchstart, branchend);
-			cSummaryFormula formula = c.calculateSummaryFormula(parameters, parameters.peptidetype, parameters.precursormass);
+			cSummaryFormula formula;
+			string formstr;
+			if (parameters.peptidetype == other) {
+				v.push_back(to_string(1));
+				c.setCandidate(v, netmp, fragmentIonTypeEnd, 0, 0, 0, -1, -1);
+
+				formula.setFormula(parameters.searchedsequenceformula);
+				formstr = parameters.precursoradduct.empty() ? "" : "H-1";
+				formula.addFormula(formstr);
+				formstr = parameters.precursoradduct;
+				formula.addFormula(formstr);
+			}
+			else {
+				parseBranch(parameters.peptidetype, parameters.searchedsequence, v, branchstart, branchend);
+				// startmodifid, endmodifid and middlemodifid were filled up by checkModifications
+				c.setCandidate(v, netmp, fragmentIonTypeEnd, startmodifid, endmodifid, middlemodifid, branchstart, branchend);
+				formula = c.calculateSummaryFormulaFromBricks(parameters, parameters.peptidetype, parameters.precursormass);
+			}
+
 			c.setSummaryFormula(formula);
-	
 			candidates.getSet().insert(c);
-		
+
 			graphreaderisworking = false;
 		}
 	}
@@ -310,68 +367,80 @@ void cMainThread::run() {
 			errormessage = "";
 
 			// check peptide type
-			if (!calculatesummaries && (parameters.peptidetype != parameters.sequencedatabase[i].getPeptideType())) {
-				continue;
+			if (!calculatesummaries) {
+				if (parameters.peptidetype != other) {
+					if (parameters.peptidetype != parameters.sequencedatabase[i].getPeptideType()) {
+						continue;
+					}
+				}
 			}
 
-			// check format of sequence
-			if (!calculatesummaries && !checkRegex(parameters.sequencedatabase[i].getPeptideType(), parameters.sequencedatabase[i].getSequence(), errormessage)) {
-				*os << "Ignored sequence: " << errormessage << endl;
-				continue;
-			}
+			if (parameters.peptidetype != other) {
 
-			// replace acronyms of bricks by ids
-			composition = parameters.sequencedatabase[i].getSequence();
-			if (!parameters.bricksdatabase.replaceAcronymsByIDs(composition, errormessage)) {
-				*os << "Ignored sequence: " << errormessage << endl;
-				continue;
-			}
+				// check format of sequence
+				if (!calculatesummaries && !checkRegex(parameters.sequencedatabase[i].getPeptideType(), parameters.sequencedatabase[i].getSequence(), errormessage)) {
+					*os << "Ignored sequence: " << errormessage << endl;
+					continue;
+				}
 
-			// check whether modification are defined
-			if (!parameters.checkModifications(parameters.sequencedatabase[i], startmodifid, endmodifid, middlemodifid, errormessage)) {
-				*os << "Ignored sequence: " << errormessage << endl;
-				continue;
-			}
+				// replace acronyms of bricks by ids
+				composition = parameters.sequencedatabase[i].getSequence();
+				if (!parameters.bricksdatabase.replaceAcronymsByIDs(composition, errormessage)) {
+					*os << "Ignored sequence: " << errormessage << endl;
+					continue;
+				}
 
-			// parse branch of a branched or a branch-cyclic peptide
-			parseBranch(parameters.sequencedatabase[i].getPeptideType(), composition, v, branchstart, branchend);
+				// check whether modification are defined
+				if (!parameters.checkModifications(parameters.sequencedatabase[i], startmodifid, endmodifid, middlemodifid, errormessage)) {
+					*os << "Ignored sequence: " << errormessage << endl;
+					continue;
+				}
 
-			// set candidate
-			c.setCandidate(v, netmp, fragmentIonTypeEnd, startmodifid, endmodifid, middlemodifid, branchstart, branchend);
+				// parse branch of a branched or a branch-cyclic peptide
+				parseBranch(parameters.sequencedatabase[i].getPeptideType(), composition, v, branchstart, branchend);
 
-			if (!calculatesummaries && ((parameters.sequencedatabase[i].getPeptideType() == linearpolyketide) || (parameters.sequencedatabase[i].getPeptideType() == cyclicpolyketide))) {
+				// set candidate
+				c.setCandidate(v, netmp, fragmentIonTypeEnd, startmodifid, endmodifid, middlemodifid, branchstart, branchend);
 
-				if (!c.checkKetideSequence(parameters.bricksdatabase, parameters.sequencedatabase[i].getPeptideType(), parameters.regularblocksorder)) {
-					if (parameters.sequencedatabase[i].getPeptideType() == linearpolyketide) {
-						*os << "Ignored sequence: " << parameters.sequencedatabase[i].getName() << " " << parameters.sequencedatabase[i].getSequence() << "; the order of building blocks is not correct." << endl;
-					}
-					else {
-						*os << "Ignored sequence: " << parameters.sequencedatabase[i].getName() << " " << parameters.sequencedatabase[i].getSequence() << "; the number or order of building blocks is not correct." << endl;
+				if (!calculatesummaries && ((parameters.sequencedatabase[i].getPeptideType() == linearpolyketide) || (parameters.sequencedatabase[i].getPeptideType() == cyclicpolyketide))) {
+
+					if (!c.checkKetideSequence(parameters.bricksdatabase, parameters.sequencedatabase[i].getPeptideType(), parameters.regularblocksorder)) {
+						if (parameters.sequencedatabase[i].getPeptideType() == linearpolyketide) {
+							*os << "Ignored sequence: " << parameters.sequencedatabase[i].getName() << " " << parameters.sequencedatabase[i].getSequence() << "; the order of building blocks is not correct." << endl;
+						}
+						else {
+							*os << "Ignored sequence: " << parameters.sequencedatabase[i].getName() << " " << parameters.sequencedatabase[i].getSequence() << "; the number or order of building blocks is not correct." << endl;
+						}
+						continue;
 					}
-					continue;
-				}
 
-				eResidueLossType leftresiduelosstype = c.getLeftResidueType(parameters.bricksdatabase);
-				eResidueLossType rightresiduelosstype = c.getRightResidueType(parameters.bricksdatabase);
+					eResidueLossType leftresiduelosstype = c.getLeftResidueType(parameters.bricksdatabase);
+					eResidueLossType rightresiduelosstype = c.getRightResidueType(parameters.bricksdatabase);
 
-				if (parameters.peptidetype == linearpolyketide) {
-					if (((leftresiduelosstype == h2_loss) && (c.getStartModifID() > 0) && parameters.searchedmodifications[c.getStartModifID()].cterminal) 
-						|| ((rightresiduelosstype == h2_loss) && (c.getEndModifID() > 0) && parameters.searchedmodifications[c.getEndModifID()].cterminal)) {
-						*os << "Ignored sequence: " << parameters.sequencedatabase[i].getName() << " " << parameters.sequencedatabase[i].getSequence() << "; the C-terminal modification is attached to the N-terminus." << endl;
-						continue;
+					if (parameters.peptidetype == linearpolyketide) {
+						if (((leftresiduelosstype == h2_loss) && (c.getStartModifID() > 0) && parameters.searchedmodifications[c.getStartModifID()].cterminal)
+							|| ((rightresiduelosstype == h2_loss) && (c.getEndModifID() > 0) && parameters.searchedmodifications[c.getEndModifID()].cterminal)) {
+							*os << "Ignored sequence: " << parameters.sequencedatabase[i].getName() << " " << parameters.sequencedatabase[i].getSequence() << "; the C-terminal modification is attached to the N-terminus." << endl;
+							continue;
+						}
 					}
-				}
-				else {
-					if (((leftresiduelosstype == h2_loss) && (c.getStartModifID() > 0) && parameters.searchedmodifications[c.getStartModifID()].cterminal) 
-						|| ((leftresiduelosstype == h2o_loss) && (c.getStartModifID() > 0) && parameters.searchedmodifications[c.getStartModifID()].nterminal)
-						|| ((rightresiduelosstype == h2_loss) && (c.getEndModifID() > 0) && parameters.searchedmodifications[c.getEndModifID()].cterminal)
-						|| ((rightresiduelosstype == h2o_loss) && (c.getEndModifID() > 0) && parameters.searchedmodifications[c.getEndModifID()].nterminal)) {
-						*os << "Ignored sequence: " << parameters.sequencedatabase[i].getName() << " " << parameters.sequencedatabase[i].getSequence() << "; the N-terminal modification is attached to the C-terminus or vice versa." << endl;
-						continue;
+					else {
+						if (((leftresiduelosstype == h2_loss) && (c.getStartModifID() > 0) && parameters.searchedmodifications[c.getStartModifID()].cterminal)
+							|| ((leftresiduelosstype == h2o_loss) && (c.getStartModifID() > 0) && parameters.searchedmodifications[c.getStartModifID()].nterminal)
+							|| ((rightresiduelosstype == h2_loss) && (c.getEndModifID() > 0) && parameters.searchedmodifications[c.getEndModifID()].cterminal)
+							|| ((rightresiduelosstype == h2o_loss) && (c.getEndModifID() > 0) && parameters.searchedmodifications[c.getEndModifID()].nterminal)) {
+							*os << "Ignored sequence: " << parameters.sequencedatabase[i].getName() << " " << parameters.sequencedatabase[i].getSequence() << "; the N-terminal modification is attached to the C-terminus or vice versa." << endl;
+							continue;
+						}
 					}
+
 				}
 
 			}
+			else {
+				v.push_back(to_string(i + 1));
+				c.setCandidate(v, netmp, fragmentIonTypeEnd, 0, 0, 0, -1, -1);
+			}
 
 			// check the precursor mass error
 			formula.setFormula(parameters.sequencedatabase[i].getSummaryFormula());
@@ -393,8 +462,8 @@ void cMainThread::run() {
 			c.setSummaryFormula(formula);
 			candidates.getSet().insert(c);
 
-			if (calculatesummaries) {
-				*os << i + 1 << " " << c.calculateSummaryFormula(parameters, parameters.sequencedatabase[i].getPeptideType()).getSummary() << endl;
+			if (calculatesummaries && (parameters.peptidetype != other)) {
+				*os << i + 1 << " " << c.calculateSummaryFormulaFromBricks(parameters, parameters.sequencedatabase[i].getPeptideType()).getSummary() << endl;
 			}
 		}
 		
@@ -412,7 +481,7 @@ void cMainThread::run() {
 
 
 	// database search - MS mode
-	if (parameters.mode == dereplication) {
+	if ((parameters.mode == dereplication) || (parameters.mode == compoundsearch)) {
 		*os << "Generating theoretical peaks... ";
 
 		theoreticalspectrumlist->initialize(*os, parameters, &graph);
@@ -421,10 +490,15 @@ void cMainThread::run() {
 		ts.setParameters(&parameters);
 
 		if (parameters.generateisotopepattern) {
-			ts.generateFineMSSpectrum();
+			ts.generateFineMSSpectrum(terminatecomputation);
 		}
 		else {
-			ts.generateMSSpectrum(true);		
+			ts.generateMSSpectrum(terminatecomputation, true);
+		}
+
+		if (terminatecomputation) {
+			emitEndSignals();
+			return;
 		}
 
 		unordered_map<string, int> tempmap;
@@ -442,7 +516,6 @@ void cMainThread::run() {
 		*os << "ok" << endl;
 		*os << "Comparing theoretical peaks with the experimental peaklist(s)... " << endl;
 		*os << "Number of experimental peaklists: " << parameters.peaklistseries.size() << endl;
-		*os << "Processing the peaklist no. : " << endl;
 
 		vector<cPeaksList> unmatchedpeaks;
 		unmatchedpeaks.resize(parameters.peaklistseries.size());
@@ -456,6 +529,41 @@ void cMainThread::run() {
 			parameters.peaklistseries[i].sortbyMass();
 		}
 
+		vector< vector<int> > hintsindex;
+		hintsindex.resize(ts.getNumberOfPeaks());
+
+		bool lcms = (parameters.peaklistseries.size() > 1) && !((parameters.peaklistfileformat == mis) || (parameters.peaklistfileformat == imzML));
+
+		if (lcms || (parameters.peaklistfileformat == mis) || (parameters.peaklistfileformat == imzML)) {
+			*os << "Analyzing spectra : " << endl;
+
+			for (int i = 0; i < parameters.peaklistseries.size(); i++) {
+				if ((i + 1) % 100 == 0) {
+					*os << i + 1 << " ";
+				}
+				if ((i + 1) % 2500 == 0) {
+					*os << endl;
+				}
+
+				if (terminatecomputation) {
+					emitEndSignals();
+					return;
+				}
+
+				cTheoreticalSpectrum tstmp;
+				tstmp.setParameters(&parameters);
+				tstmp.getHintsIndex(i, ts, unmatchedpeaks[i], hintsindex);
+
+				for (auto& it : hintsindex) {
+					sort(it.begin(), it.end());
+				}
+			}
+
+			*os << " ok" << endl;
+		}
+
+		*os << "Processing the peaklist no. : " << endl;
+
 		for (int i = 0; i < parameters.peaklistseries.size(); i++) {
 			if ((i + 1) % 100 == 0) {
 				*os << i + 1 << " ";
@@ -471,7 +579,7 @@ void cMainThread::run() {
 
 			cTheoreticalSpectrum tstmp;
 			tstmp.setParameters(&parameters);
-			tstmp.compareMSSpectrum(i, ts, unmatchedpeaks[i]);
+			tstmp.compareMSSpectrum(i, ts, unmatchedpeaks[i], hintsindex);
 			if ((parameters.peaklistfileformat == mis) || (parameters.peaklistfileformat == imzML)) {
 				parameters.peaklistseries[i].clear();
 			}
@@ -584,7 +692,7 @@ void cMainThread::run() {
 	}
 	
 
-	if ((parameters.mode == denovoengine) || (parameters.mode == singlecomparison) || (parameters.mode == databasesearch)) {
+	if ((parameters.mode == denovoengine) || (parameters.mode == singlecomparison) || (parameters.mode == databasesearch)) {	
 		*os << "Comparing theoretical spectra of candidates with the peak list... " << endl;
 		theoreticalspectrumlist->initialize(*os, parameters, &graph);
 		if (theoreticalspectrumlist->parallelCompareAndStore(candidates, terminatecomputation) == -1) {
@@ -594,9 +702,9 @@ void cMainThread::run() {
 		*os << " ok" << endl;
 	}
 
-	int secs = time.elapsed() / 1000;
-	int mins = (secs / 60) % 60;
-	int hrs =  (secs / 3600);
+	secs = time.elapsed() / 1000;
+	mins = (secs / 60) % 60;
+	hrs =  (secs / 3600);
 	secs = secs % 60;
 
 	*os << endl << appname.toStdString() << " successfully finished at " << time.currentTime().toString().toStdString();
@@ -612,7 +720,7 @@ void cMainThread::run() {
 void cMainThread::emitEndSignals() {
 	emit setGraph(graph.printGraph());
 
-	if ((parameters.mode == dereplication) || (parameters.neutrallossesfortheoreticalspectra.size() > 10000)) {
+	if ((parameters.mode == dereplication) || (parameters.mode == compoundsearch) || (parameters.neutrallossesfortheoreticalspectra.size() > 10000)) {
 		parameters.neutrallossesdefinitions.clear();
 		parameters.neutrallossesfortheoreticalspectra.clear();
 	}
diff --git a/CycloBranch/gui/cMainWindow.cpp b/CycloBranch/gui/cMainWindow.cpp
index 0449c7d..715ca61 100644
--- a/CycloBranch/gui/cMainWindow.cpp
+++ b/CycloBranch/gui/cMainWindow.cpp
@@ -83,8 +83,8 @@ cMainWindow::cMainWindow() {
 	actionNorine = new QAction(QIcon(":/images/icons/25.png"), tr("&Norine"), this);
 	actionNorine->setShortcut(QKeySequence(Qt::CTRL + Qt::Key_1));
 
-	actionSmilesToMonomers = new QAction(QIcon(":/images/icons/5.png"), tr("Smiles2Monome&rs"), this);
-	actionSmilesToMonomers->setShortcut(QKeySequence(Qt::CTRL + Qt::Key_2));
+	actionBBDGNC = new QAction(QIcon(":/images/icons/5.png"), tr("Gene&rate Blocks and Sequences using BBDGNC"), this);
+	actionBBDGNC->setShortcut(QKeySequence(Qt::CTRL + Qt::Key_2));
 
 	actionShowIsomers = new QAction(QIcon(":/images/icons/95.png"), tr("Show &Isomers"), this);
 	actionShowIsomers->setShortcut(QKeySequence(Qt::CTRL + Qt::Key_I));
@@ -129,7 +129,7 @@ cMainWindow::cMainWindow() {
 	toolbarTools->addAction(actionImageWindow);
 	toolbarTools->addSeparator();
 	toolbarTools->addAction(actionNorine);
-	toolbarTools->addAction(actionSmilesToMonomers);
+	toolbarTools->addAction(actionBBDGNC);
 
 	toolbarView = addToolBar(tr("View"));
 	toolbarView->addAction(actionShowIsomers);
@@ -141,22 +141,45 @@ cMainWindow::cMainWindow() {
 	toolbarHelp->addAction(actionPDFManual);
 	toolbarHelp->addAction(actionAbout);
 
-	rowsfiltercombobox = new QComboBox();
-	rowsfiltercombobox->setToolTip("Column to be Searched");
-	rowsfiltercombobox->setSizeAdjustPolicy(QComboBox::AdjustToContents);
-
-	rowsfiltercomparatorcombobox = new QComboBox();
-	rowsfiltercomparatorcombobox->setToolTip("Type of Comparison");
-	rowsfiltercomparatorcombobox->addItem("=");
-	rowsfiltercomparatorcombobox->addItem("<");
-	rowsfiltercomparatorcombobox->addItem("<=");
-	rowsfiltercomparatorcombobox->addItem(">");
-	rowsfiltercomparatorcombobox->addItem(">=");
-	rowsfiltercomparatorcombobox->setSizeAdjustPolicy(QComboBox::AdjustToContents);
-	
-	rowsfilterline = new QLineEdit();
-	rowsfilterline->setMinimumWidth(300);
-	rowsfilterline->setToolTip("Text to Find");
+	rowsfilteroperator = new QComboBox();
+	rowsfilteroperator->setToolTip("OR = any condition must be met; AND = all conditions must be met.");
+	rowsfilteroperator->addItem("OR");
+	rowsfilteroperator->addItem("AND");
+	rowsfilteroperator->setSizeAdjustPolicy(QComboBox::AdjustToContents);
+
+	rowsfiltercombobox1 = new QComboBox();
+	rowsfiltercombobox1->setToolTip("Column to be Searched");
+	rowsfiltercombobox1->setSizeAdjustPolicy(QComboBox::AdjustToContents);
+
+	rowsfiltercomparatorcombobox1 = new QComboBox();
+	rowsfiltercomparatorcombobox1->setToolTip("Type of Comparison");
+	rowsfiltercomparatorcombobox1->addItem("=");
+	rowsfiltercomparatorcombobox1->addItem("<");
+	rowsfiltercomparatorcombobox1->addItem("<=");
+	rowsfiltercomparatorcombobox1->addItem(">");
+	rowsfiltercomparatorcombobox1->addItem(">=");
+	rowsfiltercomparatorcombobox1->setSizeAdjustPolicy(QComboBox::AdjustToContents);
+
+	rowsfilterline1 = new QLineEdit();
+	rowsfilterline1->setMinimumWidth(150);
+	rowsfilterline1->setToolTip("Text to Find");
+
+	rowsfiltercombobox2 = new QComboBox();
+	rowsfiltercombobox2->setToolTip("Column to be Searched");
+	rowsfiltercombobox2->setSizeAdjustPolicy(QComboBox::AdjustToContents);
+
+	rowsfiltercomparatorcombobox2 = new QComboBox();
+	rowsfiltercomparatorcombobox2->setToolTip("Type of Comparison");
+	rowsfiltercomparatorcombobox2->addItem("=");
+	rowsfiltercomparatorcombobox2->addItem("<");
+	rowsfiltercomparatorcombobox2->addItem("<=");
+	rowsfiltercomparatorcombobox2->addItem(">");
+	rowsfiltercomparatorcombobox2->addItem(">=");
+	rowsfiltercomparatorcombobox2->setSizeAdjustPolicy(QComboBox::AdjustToContents);
+
+	rowsfilterline2 = new QLineEdit();
+	rowsfilterline2->setMinimumWidth(150);
+	rowsfilterline2->setToolTip("Text to Find");
 
 	rowsfiltercasesensitive = new QCheckBox();
 	rowsfiltercasesensitive->setToolTip("Case Sensitive");
@@ -174,11 +197,19 @@ cMainWindow::cMainWindow() {
 	rowsfilterclearbutton->setShortcut(QKeySequence(Qt::CTRL + Qt::Key_R));
 
 	rowsfilterhbox = new QHBoxLayout();
-	rowsfilterhbox->addWidget(rowsfiltercombobox);
+	rowsfilterhbox->addWidget(rowsfiltercombobox1);
+	rowsfilterhbox->addSpacing(10);
+	rowsfilterhbox->addWidget(rowsfiltercomparatorcombobox1);
+	rowsfilterhbox->addSpacing(10);
+	rowsfilterhbox->addWidget(rowsfilterline1);
 	rowsfilterhbox->addSpacing(10);
-	rowsfilterhbox->addWidget(rowsfiltercomparatorcombobox);
+	rowsfilterhbox->addWidget(rowsfilteroperator);
 	rowsfilterhbox->addSpacing(10);
-	rowsfilterhbox->addWidget(rowsfilterline);
+	rowsfilterhbox->addWidget(rowsfiltercombobox2);
+	rowsfilterhbox->addSpacing(10);
+	rowsfilterhbox->addWidget(rowsfiltercomparatorcombobox2);
+	rowsfilterhbox->addSpacing(10);
+	rowsfilterhbox->addWidget(rowsfilterline2);
 	rowsfilterhbox->addSpacing(10);
 	rowsfilterhbox->addWidget(rowsfiltercasesensitive);
 	rowsfilterhbox->addSpacing(10);
@@ -198,7 +229,7 @@ cMainWindow::cMainWindow() {
 	results = new QTableView(this);
 	resultsmodel = new QStandardItemModel(0, 0, this);
 	resultsproxymodel = new cMainWindowProxyModel(this);
-	resultsproxymodel->initialize(rowsfiltercombobox, rowsfiltercomparatorcombobox);
+	resultsproxymodel->initialize(rowsfilteroperator, rowsfiltercombobox1, rowsfiltercomparatorcombobox1, rowsfilterline1, rowsfiltercombobox2, rowsfiltercomparatorcombobox2, rowsfilterline2);
 
 	logWindow = new QTextEdit(this);
 	logWindow->setPlainText("To start the program: click \"Search -> Settings\", configure the tool and then click \"Search -> Run\".");
@@ -230,7 +261,7 @@ cMainWindow::cMainWindow() {
 	connect(actionModifications, SIGNAL(triggered()), this, SLOT(showModifications()));
 	connect(actionDrawPeptide, SIGNAL(triggered()), this, SLOT(showDrawPeptideWidget()));
 	connect(actionNorine, SIGNAL(triggered()), this, SLOT(gotoNorine()));
-	connect(actionSmilesToMonomers, SIGNAL(triggered()), this, SLOT(gotoSmiles2Monomers()));
+	connect(actionBBDGNC, SIGNAL(triggered()), this, SLOT(gotoBBDGNC()));
 	connect(actionShowIsomers, SIGNAL(triggered()), this, SLOT(showIsomersStateChanged()));
 	connect(actionGraph, SIGNAL(triggered()), this, SLOT(showGraph()));
 	connect(actionSummaryTableOfMatchedPeaks, SIGNAL(triggered()), this, SLOT(showSummaryTableOfMatchedPeaks()));
@@ -246,10 +277,13 @@ cMainWindow::cMainWindow() {
 
 	connect(summarytableofmatchedpeaks, SIGNAL(tableCancelled()), this, SLOT(summaryPeaksTableCancelled()));
 	connect(summarytableofmatchedpeaks, SIGNAL(summaryPeaksTableRowDoubleClicked(int, double)), this, SLOT(summaryPeaksTableRowDoubleClicked(int, double)));
-	connect(summarytableofmatchedpeaks, SIGNAL(sendFilterOptionsToImageWindow(vector<cCoordinates>, string, string, string, bool, bool)), imagewindow, SLOT(setFilterOptionsSlot(vector<cCoordinates>, string, string, string, bool, bool)));
+	connect(summarytableofmatchedpeaks, SIGNAL(sendFilterOptionsToImageWindow(vector<cCoordinates>, bool, string, string, string, string, string, string, bool, bool)), imagewindow, SLOT(setFilterOptionsSlot(vector<cCoordinates>, bool, string, string, string, string, string, string, bool, bool)));
 	connect(summarytableofmatchedpeaks, SIGNAL(sendFilterOptionsToChromatogram(cPeaksList)), chromatogramwindow, SLOT(setFilterOptionsSlot(cPeaksList)));
 	connect(summarytableofmatchedpeaks, SIGNAL(resetRegion()), imagewindow, SLOT(clearSelection()));
 
+	connect(chromatogramwindow, SIGNAL(doubleClickedScanIDSignal(int)), this, SLOT(chromatogramDoubleClicked(int)));
+	connect(imagewindow, SIGNAL(doubleClickedSpectrumIDSignal(int)), this, SLOT(imageWindowDoubleClicked(int)));
+
 	menuFile->addAction(actionOpenResults);
 	menuFile->addAction(actionSaveResults);
 	menuFile->addSeparator();
@@ -274,7 +308,7 @@ cMainWindow::cMainWindow() {
 	menuTools->addAction(actionImageWindow);
 	menuTools->addSeparator();
 	menuTools->addAction(actionNorine);
-	menuTools->addAction(actionSmilesToMonomers);
+	menuTools->addAction(actionBBDGNC);
 
 	menuView->addAction(actionShowIsomers);
 	menuView->addSeparator();
@@ -325,7 +359,7 @@ cMainWindow::cMainWindow() {
 
 	setCentralWidget(splitter);
 
-	resize(1280, 780);
+	resize(defaultwinsizex, defaultwinsizey);
 
 	theoreticalspectrumlist.clear();
 	spectradetails.clear();
@@ -355,9 +389,13 @@ cMainWindow::cMainWindow() {
 cMainWindow::~cMainWindow() {
 	deleteResults();
 
-	delete rowsfiltercombobox;
-	delete rowsfiltercomparatorcombobox;
-	delete rowsfilterline;
+	delete rowsfilteroperator;
+	delete rowsfiltercombobox1;
+	delete rowsfiltercomparatorcombobox1;
+	delete rowsfilterline1;
+	delete rowsfiltercombobox2;
+	delete rowsfiltercomparatorcombobox2;
+	delete rowsfilterline2;
 	delete rowsfiltercasesensitive;
 	delete rowsfilterwholeword;
 	delete rowsfilterbutton;
@@ -396,7 +434,7 @@ cMainWindow::~cMainWindow() {
 	delete actionModifications;
 	delete actionDrawPeptide;
 	delete actionNorine;
-	delete actionSmilesToMonomers;
+	delete actionBBDGNC;
 	delete actionShowIsomers;
 	delete actionGraph;
 	delete actionSummaryTableOfMatchedPeaks;
@@ -419,7 +457,7 @@ cMainWindow::~cMainWindow() {
 
 void cMainWindow::keyPressEvent(QKeyEvent *event) {
 	if ((event->key() == Qt::Key_Enter) || (event->key() == Qt::Key_Return)) {
-		if (rowsfilterline->hasFocus()) {
+		if (rowsfilterline1->hasFocus() || rowsfilterline2->hasFocus()) {
 			filterResults();
 		}
 		else {
@@ -430,7 +468,7 @@ void cMainWindow::keyPressEvent(QKeyEvent *event) {
     }
 
 	if ((event->modifiers() == Qt::ControlModifier) && (event->key() == Qt::Key_F)) {
-		rowsfilterline->setFocus();
+		rowsfilterline1->setFocus();
 	}
 
 	if ((event->modifiers() == Qt::ControlModifier) && (event->key() == Qt::Key_T)) {
@@ -532,33 +570,33 @@ void cMainWindow::reportSpectrum(int row, cTheoreticalSpectrum& theoreticalspect
 		resultsmodel->setItem(row, 5 + searchspecificcolumncount, new QStandardItem());
 		resultsmodel->item(row, 5 + searchspecificcolumncount)->setData(QVariant::fromValue(getNumberOfBricks(theoreticalspectrum.getCandidate().getComposition())), Qt::DisplayRole);
 
-		switch (parameters.peptidetype)
-		{
-		case linear:
-		case linearpolyketide:
-			resultsmodel->setItem(row, 6 + searchspecificcolumncount, new QStandardItem());
-			resultsmodel->item(row, 6 + searchspecificcolumncount)->setText(parameters.searchedmodifications[theoreticalspectrum.getCandidate().getStartModifID()].name.c_str());
-			resultsmodel->setItem(row, 7 + searchspecificcolumncount, new QStandardItem());
-			resultsmodel->item(row, 7 + searchspecificcolumncount)->setText(parameters.searchedmodifications[theoreticalspectrum.getCandidate().getEndModifID()].name.c_str());
-			break;
-		case branched:
-			resultsmodel->setItem(row, 6 + searchspecificcolumncount, new QStandardItem());
-			resultsmodel->item(row, 6 + searchspecificcolumncount)->setText(parameters.searchedmodifications[theoreticalspectrum.getCandidate().getStartModifID()].name.c_str());
-			resultsmodel->setItem(row, 7 + searchspecificcolumncount, new QStandardItem());
-			resultsmodel->item(row, 7 + searchspecificcolumncount)->setText(parameters.searchedmodifications[theoreticalspectrum.getCandidate().getMiddleModifID()].name.c_str());
-			resultsmodel->setItem(row, 8 + searchspecificcolumncount, new QStandardItem());
-			resultsmodel->item(row, 8 + searchspecificcolumncount)->setText(parameters.searchedmodifications[theoreticalspectrum.getCandidate().getEndModifID()].name.c_str());
-			break;
-		case cyclic:
-		case cyclicpolyketide:
-			break;
-		case branchcyclic:
-			resultsmodel->setItem(row, 6 + searchspecificcolumncount, new QStandardItem());
-			resultsmodel->item(row, 6 + searchspecificcolumncount)->setText(parameters.searchedmodifications[theoreticalspectrum.getCandidate().getMiddleModifID()].name.c_str());
-			break;
-		case other:
-		default:
-			break;
+		switch (parameters.peptidetype) {
+			case linear:
+			case linearpolyketide:
+				resultsmodel->setItem(row, 6 + searchspecificcolumncount, new QStandardItem());
+				resultsmodel->item(row, 6 + searchspecificcolumncount)->setText(parameters.searchedmodifications[theoreticalspectrum.getCandidate().getStartModifID()].name.c_str());
+				resultsmodel->setItem(row, 7 + searchspecificcolumncount, new QStandardItem());
+				resultsmodel->item(row, 7 + searchspecificcolumncount)->setText(parameters.searchedmodifications[theoreticalspectrum.getCandidate().getEndModifID()].name.c_str());
+				break;
+			case branched:
+				resultsmodel->setItem(row, 6 + searchspecificcolumncount, new QStandardItem());
+				resultsmodel->item(row, 6 + searchspecificcolumncount)->setText(parameters.searchedmodifications[theoreticalspectrum.getCandidate().getStartModifID()].name.c_str());
+				resultsmodel->setItem(row, 7 + searchspecificcolumncount, new QStandardItem());
+				resultsmodel->item(row, 7 + searchspecificcolumncount)->setText(parameters.searchedmodifications[theoreticalspectrum.getCandidate().getMiddleModifID()].name.c_str());
+				resultsmodel->setItem(row, 8 + searchspecificcolumncount, new QStandardItem());
+				resultsmodel->item(row, 8 + searchspecificcolumncount)->setText(parameters.searchedmodifications[theoreticalspectrum.getCandidate().getEndModifID()].name.c_str());
+				break;
+			case cyclic:
+			case cyclicpolyketide:
+				break;
+			case branchcyclic:
+				resultsmodel->setItem(row, 6 + searchspecificcolumncount, new QStandardItem());
+				resultsmodel->item(row, 6 + searchspecificcolumncount)->setText(parameters.searchedmodifications[theoreticalspectrum.getCandidate().getMiddleModifID()].name.c_str());
+				break;
+			case other:
+				break;
+			default:
+				break;
 		}
 
 		resultsmodel->setItem(row, 6 + searchspecificcolumncount + resultsspecificcolumncount, new QStandardItem());
@@ -595,25 +633,38 @@ void cMainWindow::reportSpectrum(int row, cTheoreticalSpectrum& theoreticalspect
 	}
 
 
-	if (parameters.mode == dereplication) {
-		resultsmodel->setItem(row, 2, new QStandardItem());
-		resultsmodel->item(row, 2)->setText(theoreticalspectrum.getExperimentalSpectrum().getTitle().c_str());
+	if ((parameters.mode == dereplication) || (parameters.mode == compoundsearch)) {
+		int mscol = 2;
+
+		if ((parameters.peaklistfileformat != mis) && (parameters.peaklistfileformat != imzML)) {
+			resultsmodel->setItem(row, mscol, new QStandardItem());
+			resultsmodel->item(row, mscol)->setData(QVariant::fromValue(cropPrecisionToSixDecimalsByteArray(theoreticalspectrum.getExperimentalSpectrum().getRetentionTime())), Qt::DisplayRole);
+			mscol++;
+		}
+
+		resultsmodel->setItem(row, mscol, new QStandardItem());
+		resultsmodel->item(row, mscol)->setText(theoreticalspectrum.getExperimentalSpectrum().getTitle().c_str());
+		mscol++;
 
-		resultsmodel->setItem(row, 3, new QStandardItem());
-		resultsmodel->item(row, 3)->setData(QVariant::fromValue(theoreticalspectrum.getNumberOfMatchedPeaks()), Qt::DisplayRole);
+		resultsmodel->setItem(row, mscol, new QStandardItem());
+		resultsmodel->item(row, mscol)->setData(QVariant::fromValue(theoreticalspectrum.getNumberOfMatchedPeaks()), Qt::DisplayRole);
+		mscol++;
 
-		resultsmodel->setItem(row, 4, new QStandardItem());
-		resultsmodel->item(row, 4)->setData(QVariant::fromValue(cropPrecisionToSixDecimalsByteArray(theoreticalspectrum.getRatioOfMatchedPeaks()*100)), Qt::DisplayRole);
+		resultsmodel->setItem(row, mscol, new QStandardItem());
+		resultsmodel->item(row, mscol)->setData(QVariant::fromValue(cropPrecisionToSixDecimalsByteArray(theoreticalspectrum.getRatioOfMatchedPeaks()*100)), Qt::DisplayRole);
+		mscol++;
 
-		resultsmodel->setItem(row, 5, new QStandardItem());
-		resultsmodel->item(row, 5)->setData(QVariant::fromValue(cropPrecisionToSixDecimalsByteArray(theoreticalspectrum.getSumOfRelativeIntensities())), Qt::DisplayRole);
+		resultsmodel->setItem(row, mscol, new QStandardItem());
+		resultsmodel->item(row, mscol)->setData(QVariant::fromValue(cropPrecisionToSixDecimalsByteArray(theoreticalspectrum.getSumOfRelativeIntensities())), Qt::DisplayRole);
+		mscol++;
 
 		if ((parameters.peaklistfileformat == mis) || (parameters.peaklistfileformat == imzML)) {
-			resultsmodel->setItem(row, 6, new QStandardItem());
-			resultsmodel->item(row, 6)->setData(QVariant::fromValue(theoreticalspectrum.getExperimentalSpectrum().getCoordinateX()), Qt::DisplayRole);	
+			resultsmodel->setItem(row, mscol, new QStandardItem());
+			resultsmodel->item(row, mscol)->setData(QVariant::fromValue(theoreticalspectrum.getExperimentalSpectrum().getCoordinateX()), Qt::DisplayRole);
+			mscol++;
 
-			resultsmodel->setItem(row, 7, new QStandardItem());
-			resultsmodel->item(row, 7)->setData(QVariant::fromValue(theoreticalspectrum.getExperimentalSpectrum().getCoordinateY()), Qt::DisplayRole);		
+			resultsmodel->setItem(row, mscol, new QStandardItem());
+			resultsmodel->item(row, mscol)->setData(QVariant::fromValue(theoreticalspectrum.getExperimentalSpectrum().getCoordinateY()), Qt::DisplayRole);
 		}
 	}
 
@@ -728,6 +779,7 @@ void cMainWindow::showImageWindow() {
 
 void cMainWindow::showChromatogramWindow() {
 	if (prepareSummaryTableOfMatchedPeaks()) {
+		chromatogramwindow->recalculateTICChromatogram();
 		chromatogramwindow->show();
 		chromatogramwindow->activateWindow();
 		if (chromatogramwindow->isMinimized()) {
@@ -807,6 +859,7 @@ void cMainWindow::run() {
 		}
 	}
 
+	/*
 	rx = "\\.[mM][zZ][mM][lL]$";
 	if (regex_search(localparameters.peaklistfilename, rx)) {
 		string convertedmzml = localparameters.peaklistfilename.substr(0, (int)localparameters.peaklistfilename.size() - 5);
@@ -827,6 +880,7 @@ void cMainWindow::run() {
 			}
 		}
 	}
+	*/
 
 	#if OS_TYPE == WIN
 		if (localparameters.useprofiledata) {
@@ -926,7 +980,7 @@ void cMainWindow::enableButtonsHandlingResults(bool enable) {
 	actionSummaryTableOfMatchedPeaks->setEnabled(enable);
 	
 	if (enable) {
-		if (parameters.mode == dereplication) {
+		if ((parameters.mode == dereplication) || (parameters.mode == compoundsearch)) {
 			actionShowIsomers->setEnabled(false);
 			if ((parameters.peaklistfileformat == mis) || (parameters.peaklistfileformat == imzML)) {
 				actionImageWindow->setEnabled(true);
@@ -962,25 +1016,26 @@ void cMainWindow::reportSpectra() {
 		return;
 	}
 
-	switch (parameters.peptidetype)
-	{
-	case linear:
-	case linearpolyketide:
-		resultsspecificcolumncount = 2;
-		break;
-	case branched:
-		resultsspecificcolumncount = 3;
-		break;
-	case cyclic:
-	case cyclicpolyketide:
-		resultsspecificcolumncount = 0;
-		break;
-	case branchcyclic:
-		resultsspecificcolumncount = 1;
-		break;
-	case other:
-	default:
-		break;
+	switch (parameters.peptidetype) {
+		case linear:
+		case linearpolyketide:
+			resultsspecificcolumncount = 2;
+			break;
+		case branched:
+			resultsspecificcolumncount = 3;
+			break;
+		case cyclic:
+		case cyclicpolyketide:
+			resultsspecificcolumncount = 0;
+			break;
+		case branchcyclic:
+			resultsspecificcolumncount = 1;
+			break;
+		case other:
+			resultsspecificcolumncount = 0;
+			break;
+		default:
+			break;
 	}
 
 
@@ -1047,51 +1102,51 @@ void cMainWindow::reportSpectra() {
 		resultsmodel->horizontalHeaderItem(5 + searchspecificcolumncount)->setText("Number of Bricks");
 		results->setItemDelegateForColumn(5 + searchspecificcolumncount, new QItemDelegate());
 
-		switch (parameters.peptidetype)
-		{
-		case linear:
-			resultsmodel->setHorizontalHeaderItem(6 + searchspecificcolumncount, new QStandardItem());
-			resultsmodel->horizontalHeaderItem(6 + searchspecificcolumncount)->setText("N-terminal Modification");
-			results->setItemDelegateForColumn(6 + searchspecificcolumncount, new QItemDelegate());
-
-			resultsmodel->setHorizontalHeaderItem(7 + searchspecificcolumncount, new QStandardItem());
-			resultsmodel->horizontalHeaderItem(7 + searchspecificcolumncount)->setText("C-terminal Modification");
-			results->setItemDelegateForColumn(7 + searchspecificcolumncount, new QItemDelegate());
-			break;
-		case branched:
-			resultsmodel->setHorizontalHeaderItem(6 + searchspecificcolumncount, new QStandardItem());
-			resultsmodel->horizontalHeaderItem(6 + searchspecificcolumncount)->setText("N-terminal Modification");
-			results->setItemDelegateForColumn(6 + searchspecificcolumncount, new QItemDelegate());
-
-			resultsmodel->setHorizontalHeaderItem(7 + searchspecificcolumncount, new QStandardItem());
-			resultsmodel->horizontalHeaderItem(7 + searchspecificcolumncount)->setText("Branch Modification");
-			results->setItemDelegateForColumn(7 + searchspecificcolumncount, new QItemDelegate());
+		switch (parameters.peptidetype) {
+			case linear:
+				resultsmodel->setHorizontalHeaderItem(6 + searchspecificcolumncount, new QStandardItem());
+				resultsmodel->horizontalHeaderItem(6 + searchspecificcolumncount)->setText("N-terminal Modification");
+				results->setItemDelegateForColumn(6 + searchspecificcolumncount, new QItemDelegate());
 
-			resultsmodel->setHorizontalHeaderItem(8 + searchspecificcolumncount, new QStandardItem());
-			resultsmodel->horizontalHeaderItem(8 + searchspecificcolumncount)->setText("C-terminal Modification");
-			results->setItemDelegateForColumn(8 + searchspecificcolumncount, new QItemDelegate());
-			break;
-		case cyclic:
-		case cyclicpolyketide:
-			break;
-		case branchcyclic:
-			resultsmodel->setHorizontalHeaderItem(6 + searchspecificcolumncount, new QStandardItem());
-			resultsmodel->horizontalHeaderItem(6 + searchspecificcolumncount)->setText("Branch Modification");
-			results->setItemDelegateForColumn(6 + searchspecificcolumncount, new QItemDelegate());
-			break;
-		case linearpolyketide:
-			resultsmodel->setHorizontalHeaderItem(6 + searchspecificcolumncount, new QStandardItem());
-			resultsmodel->horizontalHeaderItem(6 + searchspecificcolumncount)->setText("Left Terminal Modification");
-			results->setItemDelegateForColumn(6 + searchspecificcolumncount, new QItemDelegate());
+				resultsmodel->setHorizontalHeaderItem(7 + searchspecificcolumncount, new QStandardItem());
+				resultsmodel->horizontalHeaderItem(7 + searchspecificcolumncount)->setText("C-terminal Modification");
+				results->setItemDelegateForColumn(7 + searchspecificcolumncount, new QItemDelegate());
+				break;
+			case branched:
+				resultsmodel->setHorizontalHeaderItem(6 + searchspecificcolumncount, new QStandardItem());
+				resultsmodel->horizontalHeaderItem(6 + searchspecificcolumncount)->setText("N-terminal Modification");
+				results->setItemDelegateForColumn(6 + searchspecificcolumncount, new QItemDelegate());
+
+				resultsmodel->setHorizontalHeaderItem(7 + searchspecificcolumncount, new QStandardItem());
+				resultsmodel->horizontalHeaderItem(7 + searchspecificcolumncount)->setText("Branch Modification");
+				results->setItemDelegateForColumn(7 + searchspecificcolumncount, new QItemDelegate());
+
+				resultsmodel->setHorizontalHeaderItem(8 + searchspecificcolumncount, new QStandardItem());
+				resultsmodel->horizontalHeaderItem(8 + searchspecificcolumncount)->setText("C-terminal Modification");
+				results->setItemDelegateForColumn(8 + searchspecificcolumncount, new QItemDelegate());
+				break;
+			case cyclic:
+			case cyclicpolyketide:
+				break;
+			case branchcyclic:
+				resultsmodel->setHorizontalHeaderItem(6 + searchspecificcolumncount, new QStandardItem());
+				resultsmodel->horizontalHeaderItem(6 + searchspecificcolumncount)->setText("Branch Modification");
+				results->setItemDelegateForColumn(6 + searchspecificcolumncount, new QItemDelegate());
+				break;
+			case linearpolyketide:
+				resultsmodel->setHorizontalHeaderItem(6 + searchspecificcolumncount, new QStandardItem());
+				resultsmodel->horizontalHeaderItem(6 + searchspecificcolumncount)->setText("Left Terminal Modification");
+				results->setItemDelegateForColumn(6 + searchspecificcolumncount, new QItemDelegate());
 
-			resultsmodel->setHorizontalHeaderItem(7 + searchspecificcolumncount, new QStandardItem());
-			resultsmodel->horizontalHeaderItem(7 + searchspecificcolumncount)->setText("Right Terminal Modification");
-			results->setItemDelegateForColumn(7 + searchspecificcolumncount, new QItemDelegate());
+				resultsmodel->setHorizontalHeaderItem(7 + searchspecificcolumncount, new QStandardItem());
+				resultsmodel->horizontalHeaderItem(7 + searchspecificcolumncount)->setText("Right Terminal Modification");
+				results->setItemDelegateForColumn(7 + searchspecificcolumncount, new QItemDelegate());
 
-			break;
-		case other:
-		default:
-			break;
+				break;
+			case other:
+				break;
+			default:
+				break;
 		}
 		
 		resultsmodel->setHorizontalHeaderItem(6 + searchspecificcolumncount + resultsspecificcolumncount, new QStandardItem());
@@ -1131,52 +1186,70 @@ void cMainWindow::reportSpectra() {
 	}
 
 
-	if (parameters.mode == dereplication) {
+	if ((parameters.mode == dereplication) || (parameters.mode == compoundsearch)) {
 		if ((parameters.peaklistfileformat == mis) || (parameters.peaklistfileformat == imzML)) {
 			resultsmodel->setColumnCount(8);
 		}
 		else {
-			resultsmodel->setColumnCount(6);
+			resultsmodel->setColumnCount(7);
 		}
 
-		resultsmodel->setHorizontalHeaderItem(0, new QStandardItem());
-		resultsmodel->horizontalHeaderItem(0)->setText("*");
-		results->setItemDelegateForColumn(0, new QItemDelegate());
+		int mscol = 0;
 
-		resultsmodel->setHorizontalHeaderItem(1, new QStandardItem());
-		resultsmodel->horizontalHeaderItem(1)->setText("Spectrum ID");
-		results->setItemDelegateForColumn(1, new QItemDelegate());
+		resultsmodel->setHorizontalHeaderItem(mscol, new QStandardItem());
+		resultsmodel->horizontalHeaderItem(mscol)->setText("*");
+		results->setItemDelegateForColumn(mscol, new QItemDelegate());
+		mscol++;
 
-		resultsmodel->setHorizontalHeaderItem(2, new QStandardItem());
-		resultsmodel->horizontalHeaderItem(2)->setText("Title");
-		results->setItemDelegateForColumn(2, new QItemDelegate());
+		resultsmodel->setHorizontalHeaderItem(mscol, new QStandardItem());
+		resultsmodel->horizontalHeaderItem(mscol)->setText("Spectrum ID");
+		results->setItemDelegateForColumn(mscol, new QItemDelegate());
+		mscol++;
 
-		resultsmodel->setHorizontalHeaderItem(3, new QStandardItem());
-		resultsmodel->horizontalHeaderItem(3)->setText("Matched Peaks");
-		results->setItemDelegateForColumn(3, new QItemDelegate());
+		if ((parameters.peaklistfileformat != mis) && (parameters.peaklistfileformat != imzML)) {
+			resultsmodel->setHorizontalHeaderItem(mscol, new QStandardItem());
+			resultsmodel->horizontalHeaderItem(mscol)->setText("Time");
+			results->setItemDelegateForColumn(mscol, new QItemDelegate());
+			mscol++;
+		}
 
-		resultsmodel->setHorizontalHeaderItem(4, new QStandardItem());
-		resultsmodel->horizontalHeaderItem(4)->setText("Ratio of Matched Peaks [%]");
-		results->setItemDelegateForColumn(4, new QItemDelegate());
+		resultsmodel->setHorizontalHeaderItem(mscol, new QStandardItem());
+		resultsmodel->horizontalHeaderItem(mscol)->setText("Title");
+		results->setItemDelegateForColumn(mscol, new QItemDelegate());
+		mscol++;
 
-		resultsmodel->setHorizontalHeaderItem(5, new QStandardItem());
-		resultsmodel->horizontalHeaderItem(5)->setText("Sum of Relative Intensities");
-		results->setItemDelegateForColumn(5, new QItemDelegate());
+		resultsmodel->setHorizontalHeaderItem(mscol, new QStandardItem());
+		resultsmodel->horizontalHeaderItem(mscol)->setText("Matched Peaks");
+		results->setItemDelegateForColumn(mscol, new QItemDelegate());
+		mscol++;
 
-		if ((parameters.peaklistfileformat == mis) || (parameters.peaklistfileformat == imzML)) {
-			resultsmodel->setHorizontalHeaderItem(6, new QStandardItem());
-			resultsmodel->horizontalHeaderItem(6)->setText("Coordinate X");
-			results->setItemDelegateForColumn(6, new QItemDelegate());
+		resultsmodel->setHorizontalHeaderItem(mscol, new QStandardItem());
+		resultsmodel->horizontalHeaderItem(mscol)->setText("Ratio of Matched Peaks [%]");
+		results->setItemDelegateForColumn(mscol, new QItemDelegate());
+		mscol++;
+
+		resultsmodel->setHorizontalHeaderItem(mscol, new QStandardItem());
+		resultsmodel->horizontalHeaderItem(mscol)->setText("Sum of Relative Intensities");
+		results->setItemDelegateForColumn(mscol, new QItemDelegate());
+		mscol++;
 
-			resultsmodel->setHorizontalHeaderItem(7, new QStandardItem());
-			resultsmodel->horizontalHeaderItem(7)->setText("Coordinate Y");
-			results->setItemDelegateForColumn(7, new QItemDelegate());			
+		if ((parameters.peaklistfileformat == mis) || (parameters.peaklistfileformat == imzML)) {
+			resultsmodel->setHorizontalHeaderItem(mscol, new QStandardItem());
+			resultsmodel->horizontalHeaderItem(mscol)->setText("Coordinate X");
+			results->setItemDelegateForColumn(mscol, new QItemDelegate());
+			mscol++;
+
+			resultsmodel->setHorizontalHeaderItem(mscol, new QStandardItem());
+			resultsmodel->horizontalHeaderItem(mscol)->setText("Coordinate Y");
+			results->setItemDelegateForColumn(mscol, new QItemDelegate());
 		}
 	}
 
-	rowsfiltercombobox->clear();
+	rowsfiltercombobox1->clear();
+	rowsfiltercombobox2->clear();
 	for (int i = 0; i < resultsmodel->columnCount(); i++) {
-		rowsfiltercombobox->addItem(resultsmodel->horizontalHeaderItem(i)->text());
+		rowsfiltercombobox1->addItem(resultsmodel->horizontalHeaderItem(i)->text());
+		rowsfiltercombobox2->addItem(resultsmodel->horizontalHeaderItem(i)->text());
 	}
 
 	results->resizeColumnsToContents();
@@ -1187,7 +1260,15 @@ void cMainWindow::reportSpectra() {
 			rawdata.resize(theoreticalspectrumlist.size());
 		}
 
-		if ((parameters.peaklistfileformat == imzML) && (parameters.mode == dereplication)) {
+		if (parameters.peaklistfileformat == dat) {
+			rawdata.resize(theoreticalspectrumlist.size());
+		}
+
+		if ((parameters.peaklistfileformat == mzML) || (parameters.peaklistfileformat == raw)) {
+			rawdata.resize(theoreticalspectrumlist.size());
+		}
+
+		if ((parameters.peaklistfileformat == imzML) && ((parameters.mode == dereplication) || (parameters.mode == compoundsearch))) {
 			rawdata.resize(theoreticalspectrumlist.size());
 			imzmlprofilemetadata.clear();
 			profilemz64precision = false;
@@ -1428,7 +1509,7 @@ void cMainWindow::exportToHTML() {
 			out << "</head>\n";
 			out << "<body style=\"font-family: Verdana, Arial; font-size: 10pt\">\n";
 
-			out << "<h1><a href=\"http://ms.biomed.cas.cz/cyclobranch/\">" << QString(title.c_str()) << "</a></h1>\n";
+			out << "<h1><a href=\"https://ms.biomed.cas.cz/cyclobranch/\">" << QString(title.c_str()) << "</a></h1>\n";
 
 			if (htmlexportdialog->checkboxparameters->isChecked()) {	
 				out << "<h2>Parameters</h2>\n";
@@ -1495,7 +1576,7 @@ void cMainWindow::exportToHTML() {
 
 				int columncount;
 				string tdwidth;
-				if (parameters.mode == dereplication) {
+				if ((parameters.mode == dereplication) || (parameters.mode == compoundsearch)) {
 					if ((parameters.peaklistfileformat == mis) || (parameters.peaklistfileformat == imzML)) {
 						if (parameters.generateisotopepattern) {
 							columncount = 15;
@@ -1506,10 +1587,10 @@ void cMainWindow::exportToHTML() {
 					}
 					else {
 						if (parameters.generateisotopepattern) {
-							columncount = 13;
+							columncount = 14;
 						}
 						else {
-							columncount = 10;
+							columncount = 11;
 						}
 					}
 				}
@@ -1534,11 +1615,14 @@ void cMainWindow::exportToHTML() {
 
 				out << "<th width=\"" << tdwidth.c_str() << "%\"><b>ID</b></th>";
 
-				if (parameters.mode == dereplication) {
+				if ((parameters.mode == dereplication) || (parameters.mode == compoundsearch)) {
 					if ((parameters.peaklistfileformat == mis) || (parameters.peaklistfileformat == imzML)) {
 						out << "<th width=\"" << tdwidth.c_str() << "%\"><b>Coordinate X</b></th>";
 						out << "<th width=\"" << tdwidth.c_str() << "%\"><b>Coordinate Y</b></th>";
 					}
+					else {
+						out << "<th width=\"" << tdwidth.c_str() << "%\"><b>Time</b></th>";
+					}
 					if (parameters.generateisotopepattern) {
 						out << "<th width=\"" << tdwidth.c_str() << "%\"><b>Pattern Type</b></th>";
 					}
@@ -1551,7 +1635,7 @@ void cMainWindow::exportToHTML() {
 					out << "<th width=\"" << tdwidth.c_str() << "%\"><b>Group ID</b></th>";
 				}
 
-				if (parameters.mode != dereplication) {
+				if ((parameters.mode == denovoengine) || (parameters.mode == singlecomparison) || (parameters.mode == databasesearch)) {
 					out << "<th width=\"" << tdwidth.c_str() << "%\"><b>Fragment Type</b></th>";
 				}
 
@@ -1566,7 +1650,7 @@ void cMainWindow::exportToHTML() {
 				out << "<th width=\"" << tdwidth.c_str() << "%\"><b>Absolute Intensity</b></th>";
 				out << "<th width=\"" << tdwidth.c_str() << "%\"><b>Error [ppm]</b></th>";
 
-				if (parameters.mode == dereplication) {
+				if ((parameters.mode == dereplication) || (parameters.mode == compoundsearch)) {
 					if (parameters.generateisotopepattern) {
 						out << "<th width=\"" << tdwidth.c_str() << "%\"><b>Score</b></th>";
 						out << "<th width=\"" << tdwidth.c_str() << "%\"><b>FDR</b></th>";
@@ -1825,7 +1909,7 @@ void cMainWindow::openResultsFile() {
 			parameters.load(infile);
 			parameterswidget->setAndRestoreParameters(parameters);
 
-			if (parameters.mode == dereplication) {
+			if ((parameters.mode == dereplication) || (parameters.mode == compoundsearch)) {
 				actionShowIsomers->setEnabled(false);
 				if ((parameters.peaklistfileformat == mis) || (parameters.peaklistfileformat == imzML)) {
 					actionImageWindow->setEnabled(true);
@@ -1910,7 +1994,7 @@ void cMainWindow::filterResults() {
 	resultsproxymodel->setWholeWord(rowsfilterwholeword->isChecked());
 	resultsproxymodel->setFilterKeyColumn(-1);
 	resultsproxymodel->setFilterCaseSensitivity(rowsfiltercasesensitive->isChecked()?Qt::CaseSensitive:Qt::CaseInsensitive);
-	resultsproxymodel->setFilterFixedString(rowsfilterline->text());
+	resultsproxymodel->setFilterFixedString("");
 
 	if (!summarytableofmatchedpeaks->isHidden() || !imagewindow->isHidden() || !chromatogramwindow->isHidden()) {
 		summarytableofmatchedpeaks->deleteTable();
@@ -1926,7 +2010,8 @@ void cMainWindow::filterResults() {
 
 
 void cMainWindow::resetFilter() {
-	rowsfilterline->setText("");
+	rowsfilterline1->setText("");
+	rowsfilterline2->setText("");
 
 	results->horizontalHeader()->setSortIndicator(-1, Qt::AscendingOrder);
 	resultsproxymodel->sort(-1);
@@ -1949,12 +2034,12 @@ void cMainWindow::resetFilter() {
 
 
 void cMainWindow::gotoNorine() {
-	QDesktopServices::openUrl(QUrl("http://bioinfo.lifl.fr/norine/"));
+	QDesktopServices::openUrl(QUrl("https://bioinfo.lifl.fr/norine/"));
 }
 
 
-void cMainWindow::gotoSmiles2Monomers() {
-	QDesktopServices::openUrl(QUrl("http://bioinfo.lifl.fr/norine/smiles2monomers.jsp"));
+void cMainWindow::gotoBBDGNC() {
+	QDesktopServices::openUrl(QUrl("https://ms.biomed.cas.cz/bbdgnc/"));
 }
 
 
@@ -1979,6 +2064,30 @@ void cMainWindow::updateSummaryPeaksTableFilterSlot(int xmin, int xmax, int ymin
 }
 
 
+void cMainWindow::chromatogramDoubleClicked(int scanid) {
+	if ((scanid >= 0) && (scanid < spectradetails.size())) {
+		spectradetails[scanid].prepareToShow(actionShowIsomers, &rawdata, &imzmlprofilemetadata, profilemz64precision, profileintensity64precision);
+		spectradetails[scanid].show();
+		spectradetails[scanid].activateWindow();
+		if (spectradetails[scanid].isMinimized()) {
+			spectradetails[scanid].showNormal();
+		}
+	}
+}
+
+
+void cMainWindow::imageWindowDoubleClicked(int spectrumid) {
+	if ((spectrumid >= 0) && (spectrumid < spectradetails.size())) {
+		spectradetails[spectrumid].prepareToShow(actionShowIsomers, &rawdata, &imzmlprofilemetadata, profilemz64precision, profileintensity64precision);
+		spectradetails[spectrumid].show();
+		spectradetails[spectrumid].activateWindow();
+		if (spectradetails[spectrumid].isMinimized()) {
+			spectradetails[spectrumid].showNormal();
+		}
+	}
+}
+
+
 /*
 void cMainWindow::showContextMenu(const QPoint &pt) {
     QMenu *menu = logWindow->createStandardContextMenu();
diff --git a/CycloBranch/gui/cMainWindow.h b/CycloBranch/gui/cMainWindow.h
index 8a71f06..756e0a6 100644
--- a/CycloBranch/gui/cMainWindow.h
+++ b/CycloBranch/gui/cMainWindow.h
@@ -102,7 +102,7 @@ class cMainWindow : public QMainWindow
 	QAction* actionModifications;
 	QAction *actionDrawPeptide;
 	QAction *actionNorine;
-	QAction *actionSmilesToMonomers;
+	QAction *actionBBDGNC;
 	QAction* actionShowIsomers;
 	QAction* actionGraph;
 	QAction* actionSummaryTableOfMatchedPeaks;
@@ -115,9 +115,13 @@ class cMainWindow : public QMainWindow
 
 	QWidget* rowsfilterwidget;
 	QHBoxLayout* rowsfilterhbox;
-	QComboBox* rowsfiltercombobox;
-	QComboBox* rowsfiltercomparatorcombobox;
-	QLineEdit* rowsfilterline;
+	QComboBox* rowsfilteroperator;
+	QComboBox* rowsfiltercombobox1;
+	QComboBox* rowsfiltercomparatorcombobox1;
+	QLineEdit* rowsfilterline1;
+	QComboBox* rowsfiltercombobox2;
+	QComboBox* rowsfiltercomparatorcombobox2;
+	QLineEdit* rowsfilterline2;
 	QCheckBox* rowsfiltercasesensitive;
 	QCheckBox* rowsfilterwholeword;
 	QPushButton* rowsfilterbutton;
@@ -250,7 +254,7 @@ private slots:
 
 	void gotoNorine();
 
-	void gotoSmiles2Monomers();
+	void gotoBBDGNC();
 
 	void summaryPeaksTableCancelled();
 
@@ -258,6 +262,10 @@ private slots:
 
 	void updateSummaryPeaksTableFilterSlot(int xmin, int xmax, int ymin, int ymax);
 
+	void chromatogramDoubleClicked(int scanid);
+
+	void imageWindowDoubleClicked(int spectrumid);
+
 	//void showContextMenu(const QPoint &pt);
 
 signals:
diff --git a/CycloBranch/gui/cMainWindowProxyModel.cpp b/CycloBranch/gui/cMainWindowProxyModel.cpp
index c251917..8829b38 100644
--- a/CycloBranch/gui/cMainWindowProxyModel.cpp
+++ b/CycloBranch/gui/cMainWindowProxyModel.cpp
@@ -6,9 +6,14 @@ cMainWindowProxyModel::cMainWindowProxyModel(QObject *parent) : QSortFilterProxy
 }
 
 
-void cMainWindowProxyModel::initialize(QComboBox* rowsfiltercombobox, QComboBox* rowsfiltercomparatorcombobox) {
-	this->rowsfiltercombobox = rowsfiltercombobox;
-	this->rowsfiltercomparatorcombobox = rowsfiltercomparatorcombobox;
+void cMainWindowProxyModel::initialize(QComboBox* rowsfilteroperator, QComboBox* rowsfiltercombobox1, QComboBox* rowsfiltercomparatorcombobox1, QLineEdit* rowsfilterline1, QComboBox* rowsfiltercombobox2, QComboBox* rowsfiltercomparatorcombobox2, QLineEdit* rowsfilterline2) {
+	filteroperator = rowsfilteroperator;
+	filtercombobox1 = rowsfiltercombobox1;
+	filtercomparatorcombobox1 = rowsfiltercomparatorcombobox1;
+	filterline1 = rowsfilterline1;
+	filtercombobox2 = rowsfiltercombobox2;
+	filtercomparatorcombobox2 = rowsfiltercomparatorcombobox2;
+	filterline2 = rowsfilterline2;
 }
 
 
@@ -18,116 +23,59 @@ void cMainWindowProxyModel::setWholeWord(bool wholeword) {
 
 
 bool cMainWindowProxyModel::filterAcceptsRow(int sourceRow, const QModelIndex &sourceParent) const {
-	if (filterRegExp().isEmpty()) {
+	if (filterline1->text().isEmpty() && filterline2->text().isEmpty()) {
 		return true;
 	}
 
-	int col = rowsfiltercombobox->currentIndex();
-
-	if (sourceModel()->data(sourceModel()->index(sourceRow, col, sourceParent)).type() == QVariant::ByteArray) {
-		switch (rowsfiltercomparatorcombobox->currentIndex()) {
-		case 0:
-			if (sourceModel()->data(sourceModel()->index(sourceRow, col, sourceParent)).toDouble() == filterRegExp().pattern().toDouble()) {
-				return true;
-			}
-			break;
-		case 1:
-			if (sourceModel()->data(sourceModel()->index(sourceRow, col, sourceParent)).toDouble() < filterRegExp().pattern().toDouble()) {
-				return true;
-			}
-			break;
-		case 2:
-			if (sourceModel()->data(sourceModel()->index(sourceRow, col, sourceParent)).toDouble() <= filterRegExp().pattern().toDouble()) {
-				return true;
-			}
-			break;
-		case 3:
-			if (sourceModel()->data(sourceModel()->index(sourceRow, col, sourceParent)).toDouble() > filterRegExp().pattern().toDouble()) {
-				return true;
-			}
-			break;
-		case 4:
-			if (sourceModel()->data(sourceModel()->index(sourceRow, col, sourceParent)).toDouble() >= filterRegExp().pattern().toDouble()) {
-				return true;
-			}
-			break;
-		default:
-			break;
+	int col1 = filtercombobox1->currentIndex();
+	int col2 = filtercombobox2->currentIndex();
+
+	bool result1 = false;
+	bool result2 = false;
+
+	if (!filterline1->text().isEmpty()) {
+		if (sourceModel()->data(sourceModel()->index(sourceRow, col1, sourceParent)).type() == QVariant::ByteArray) {
+			result1 = proxyModelCheckDouble(sourceModel(), filtercomparatorcombobox1->currentIndex(), sourceRow, col1, filterline1->text(), sourceParent);
+		}
+
+		if (sourceModel()->data(sourceModel()->index(sourceRow, col1, sourceParent)).type() == QVariant::String) {
+			QString qstr = sourceModel()->data(sourceModel()->index(sourceRow, col1, sourceParent)).toString();
+			result1 = proxyModelCheckString(sourceModel(), filtercomparatorcombobox1->currentIndex(), sourceRow, col1, qstr, filterline1->text(), sourceParent, wholeword, filterCaseSensitivity());
 		}
-	}
 
-	if (sourceModel()->data(sourceModel()->index(sourceRow, col, sourceParent)).type() == QVariant::String) {
-		switch (rowsfiltercomparatorcombobox->currentIndex()) {
-		case 0:
-			if (wholeword) {
-				if (sourceModel()->data(sourceModel()->index(sourceRow, col, sourceParent)).toString().compare(filterRegExp().pattern(), filterCaseSensitivity()) == 0) {
-					return true;
-				}
-			}
-			else {
-				if (sourceModel()->data(sourceModel()->index(sourceRow, col, sourceParent)).toString().contains(filterRegExp())) {
-					return true;
-				}
-			}
-			break;
-		case 1:
-			if (sourceModel()->data(sourceModel()->index(sourceRow, col, sourceParent)).toString().compare(filterRegExp().pattern(), filterCaseSensitivity()) < 0) {
-				return true;
-			}
-			break;
-		case 2:
-			if (sourceModel()->data(sourceModel()->index(sourceRow, col, sourceParent)).toString().compare(filterRegExp().pattern(), filterCaseSensitivity()) <= 0) {
-				return true;
-			}
-			break;
-		case 3:
-			if (sourceModel()->data(sourceModel()->index(sourceRow, col, sourceParent)).toString().compare(filterRegExp().pattern(), filterCaseSensitivity()) > 0) {
-				return true;
-			}
-			break;
-		case 4:
-			if (sourceModel()->data(sourceModel()->index(sourceRow, col, sourceParent)).toString().compare(filterRegExp().pattern(), filterCaseSensitivity()) >= 0) {
-				return true;
-			}
-			break;
-		default:
-			break;
+		if (sourceModel()->data(sourceModel()->index(sourceRow, col1, sourceParent)).type() == QVariant::Int) {
+			result1 = proxyModelCheckInt(sourceModel(), filtercomparatorcombobox1->currentIndex(), sourceRow, col1, filterline1->text(), sourceParent);
 		}
 	}
 
-	if (sourceModel()->data(sourceModel()->index(sourceRow, col, sourceParent)).type() == QVariant::Int) {
-		switch (rowsfiltercomparatorcombobox->currentIndex()) {
-		case 0:
-			if (sourceModel()->data(sourceModel()->index(sourceRow, col, sourceParent)).toInt() == filterRegExp().pattern().toInt()) {
-				return true;
-			}
-			break;
-		case 1:
-			if (sourceModel()->data(sourceModel()->index(sourceRow, col, sourceParent)).toInt() < filterRegExp().pattern().toInt()) {
-				return true;
-			}
-			break;
-		case 2:
-			if (sourceModel()->data(sourceModel()->index(sourceRow, col, sourceParent)).toInt() <= filterRegExp().pattern().toInt()) {
-				return true;
-			}
-			break;
-		case 3:
-			if (sourceModel()->data(sourceModel()->index(sourceRow, col, sourceParent)).toInt() > filterRegExp().pattern().toInt()) {
-				return true;
-			}
-			break;
-		case 4:
-			if (sourceModel()->data(sourceModel()->index(sourceRow, col, sourceParent)).toInt() >= filterRegExp().pattern().toInt()) {
-				return true;
-			}
-			break;
-		default:
-			break;
+	if (!filterline2->text().isEmpty()) {
+		if (sourceModel()->data(sourceModel()->index(sourceRow, col2, sourceParent)).type() == QVariant::ByteArray) {
+			result2 = proxyModelCheckDouble(sourceModel(), filtercomparatorcombobox2->currentIndex(), sourceRow, col2, filterline2->text(), sourceParent);
+		}
+
+		if (sourceModel()->data(sourceModel()->index(sourceRow, col2, sourceParent)).type() == QVariant::String) {
+			QString qstr = sourceModel()->data(sourceModel()->index(sourceRow, col2, sourceParent)).toString();
+			result2 = proxyModelCheckString(sourceModel(), filtercomparatorcombobox2->currentIndex(), sourceRow, col2, qstr, filterline2->text(), sourceParent, wholeword, filterCaseSensitivity());
 		}
+
+		if (sourceModel()->data(sourceModel()->index(sourceRow, col2, sourceParent)).type() == QVariant::Int) {
+			result2 = proxyModelCheckInt(sourceModel(), filtercomparatorcombobox2->currentIndex(), sourceRow, col2, filterline2->text(), sourceParent);
+		}
+	}
+
+	if (!filterline1->text().isEmpty() && filterline2->text().isEmpty()) {
+		return result1;
+	}
+
+	if (filterline1->text().isEmpty() && !filterline2->text().isEmpty()) {
+		return result2;
+	}
+
+	if (filteroperator->currentIndex() == 0) {
+		return result1 || result2;
 	}
 
-	return false;
+	return result1 && result2;
 }
 
 
diff --git a/CycloBranch/gui/cMainWindowProxyModel.h b/CycloBranch/gui/cMainWindowProxyModel.h
index 9546fa7..1ab5c65 100644
--- a/CycloBranch/gui/cMainWindowProxyModel.h
+++ b/CycloBranch/gui/cMainWindowProxyModel.h
@@ -9,8 +9,10 @@
 
 #include <QString>
 #include <QVariant>
-#include <QSortFilterProxyModel>
 #include <QComboBox>
+#include <QSortFilterProxyModel>
+#include <QLineEdit>
+#include "core/utilities.h"
 
 
 /**
@@ -22,8 +24,13 @@ class cMainWindowProxyModel : public QSortFilterProxyModel {
 
 private:
 
-	QComboBox* rowsfiltercombobox;
-	QComboBox* rowsfiltercomparatorcombobox;
+	QComboBox* filteroperator;
+	QComboBox* filtercombobox1;
+	QComboBox* filtercomparatorcombobox1;
+	QLineEdit* filterline1;
+	QComboBox* filtercombobox2;
+	QComboBox* filtercomparatorcombobox2;
+	QLineEdit* filterline2;
 	bool wholeword;
 
 public:
@@ -38,10 +45,15 @@ class cMainWindowProxyModel : public QSortFilterProxyModel {
 
 	/**
 		\brief Initialize the model.
-		\param rowsfiltercombobox reference to the combobox with selection of columns
-		\param rowsfiltercomparatorcombobox reference to the combobox with selection of comparator
+		\param rowsfilteroperator reference to the combobox with operator selection
+		\param rowsfiltercombobox1 reference to the combobox with selection of columns
+		\param rowsfiltercomparatorcombobox1 reference to the combobox with selection of comparator
+		\param rowsfilterline1 reference to a text field
+		\param rowsfiltercombobox2 reference to the combobox with selection of columns
+		\param rowsfiltercomparatorcombobox2 reference to the combobox with selection of comparator
+		\param rowsfilterline2 reference to a text field
 	*/
-	void initialize(QComboBox* rowsfiltercombobox, QComboBox* rowsfiltercomparatorcombobox);
+	void initialize(QComboBox* rowsfilteroperator, QComboBox* rowsfiltercombobox1, QComboBox* rowsfiltercomparatorcombobox1, QLineEdit* rowsfilterline1, QComboBox* rowsfiltercombobox2, QComboBox* rowsfiltercomparatorcombobox2, QLineEdit* rowsfilterline2);
 
 
 	/**
diff --git a/CycloBranch/gui/cModificationsProxyModel.cpp b/CycloBranch/gui/cModificationsProxyModel.cpp
index 2fe0239..a6d0566 100644
--- a/CycloBranch/gui/cModificationsProxyModel.cpp
+++ b/CycloBranch/gui/cModificationsProxyModel.cpp
@@ -6,9 +6,14 @@ cModificationsProxyModel::cModificationsProxyModel(QObject *parent) : QSortFilte
 }
 
 
-void cModificationsProxyModel::initialize(QComboBox* rowsfiltercombobox, QComboBox* rowsfiltercomparatorcombobox) {
-	this->rowsfiltercombobox = rowsfiltercombobox;
-	this->rowsfiltercomparatorcombobox = rowsfiltercomparatorcombobox;
+void cModificationsProxyModel::initialize(QComboBox* rowsfilteroperator, QComboBox* rowsfiltercombobox1, QComboBox* rowsfiltercomparatorcombobox1, QLineEdit* rowsfilterline1, QComboBox* rowsfiltercombobox2, QComboBox* rowsfiltercomparatorcombobox2, QLineEdit* rowsfilterline2) {
+	filteroperator = rowsfilteroperator;
+	filtercombobox1 = rowsfiltercombobox1;
+	filtercomparatorcombobox1 = rowsfiltercomparatorcombobox1;
+	filterline1 = rowsfilterline1;
+	filtercombobox2 = rowsfiltercombobox2;
+	filtercomparatorcombobox2 = rowsfiltercomparatorcombobox2;
+	filterline2 = rowsfilterline2;
 }
 
 
@@ -18,116 +23,59 @@ void cModificationsProxyModel::setWholeWord(bool wholeword) {
 
 
 bool cModificationsProxyModel::filterAcceptsRow(int sourceRow, const QModelIndex &sourceParent) const {
-	if (filterRegExp().isEmpty()) {
+	if (filterline1->text().isEmpty() && filterline2->text().isEmpty()) {
 		return true;
 	}
 
-	int col = rowsfiltercombobox->currentIndex() + 1;
-
-	if (sourceModel()->data(sourceModel()->index(sourceRow, col, sourceParent)).type() == QVariant::ByteArray) {
-		switch (rowsfiltercomparatorcombobox->currentIndex()) {
-		case 0:
-			if (sourceModel()->data(sourceModel()->index(sourceRow, col, sourceParent)).toDouble() == filterRegExp().pattern().toDouble()) {
-				return true;
-			}
-			break;
-		case 1:
-			if (sourceModel()->data(sourceModel()->index(sourceRow, col, sourceParent)).toDouble() < filterRegExp().pattern().toDouble()) {
-				return true;
-			}
-			break;
-		case 2:
-			if (sourceModel()->data(sourceModel()->index(sourceRow, col, sourceParent)).toDouble() <= filterRegExp().pattern().toDouble()) {
-				return true;
-			}
-			break;
-		case 3:
-			if (sourceModel()->data(sourceModel()->index(sourceRow, col, sourceParent)).toDouble() > filterRegExp().pattern().toDouble()) {
-				return true;
-			}
-			break;
-		case 4:
-			if (sourceModel()->data(sourceModel()->index(sourceRow, col, sourceParent)).toDouble() >= filterRegExp().pattern().toDouble()) {
-				return true;
-			}
-			break;
-		default:
-			break;
+	int col1 = filtercombobox1->currentIndex() + 1;
+	int col2 = filtercombobox2->currentIndex() + 1;
+
+	bool result1 = false;
+	bool result2 = false;
+
+	if (!filterline1->text().isEmpty()) {
+		if (sourceModel()->data(sourceModel()->index(sourceRow, col1, sourceParent)).type() == QVariant::ByteArray) {
+			result1 = proxyModelCheckDouble(sourceModel(), filtercomparatorcombobox1->currentIndex(), sourceRow, col1, filterline1->text(), sourceParent);
+		}
+
+		if (sourceModel()->data(sourceModel()->index(sourceRow, col1, sourceParent)).type() == QVariant::String) {
+			QString qstr = sourceModel()->data(sourceModel()->index(sourceRow, col1, sourceParent)).toString();
+			result1 = proxyModelCheckString(sourceModel(), filtercomparatorcombobox1->currentIndex(), sourceRow, col1, qstr, filterline1->text(), sourceParent, wholeword, filterCaseSensitivity());
 		}
-	}
 
-	if (sourceModel()->data(sourceModel()->index(sourceRow, col, sourceParent)).type() == QVariant::String) {
-		switch (rowsfiltercomparatorcombobox->currentIndex()) {
-		case 0:
-			if (wholeword) {
-				if (sourceModel()->data(sourceModel()->index(sourceRow, col, sourceParent)).toString().compare(filterRegExp().pattern(), filterCaseSensitivity()) == 0) {
-					return true;
-				}
-			}
-			else {
-				if (sourceModel()->data(sourceModel()->index(sourceRow, col, sourceParent)).toString().contains(filterRegExp())) {
-					return true;
-				}
-			}
-			break;
-		case 1:
-			if (sourceModel()->data(sourceModel()->index(sourceRow, col, sourceParent)).toString().compare(filterRegExp().pattern(), filterCaseSensitivity()) < 0) {
-				return true;
-			}
-			break;
-		case 2:
-			if (sourceModel()->data(sourceModel()->index(sourceRow, col, sourceParent)).toString().compare(filterRegExp().pattern(), filterCaseSensitivity()) <= 0) {
-				return true;
-			}
-			break;
-		case 3:
-			if (sourceModel()->data(sourceModel()->index(sourceRow, col, sourceParent)).toString().compare(filterRegExp().pattern(), filterCaseSensitivity()) > 0) {
-				return true;
-			}
-			break;
-		case 4:
-			if (sourceModel()->data(sourceModel()->index(sourceRow, col, sourceParent)).toString().compare(filterRegExp().pattern(), filterCaseSensitivity()) >= 0) {
-				return true;
-			}
-			break;
-		default:
-			break;
+		if (sourceModel()->data(sourceModel()->index(sourceRow, col1, sourceParent)).type() == QVariant::Int) {
+			result1 = proxyModelCheckInt(sourceModel(), filtercomparatorcombobox1->currentIndex(), sourceRow, col1, filterline1->text(), sourceParent);
 		}
 	}
 
-	if (sourceModel()->data(sourceModel()->index(sourceRow, col, sourceParent)).type() == QVariant::Int) {
-		switch (rowsfiltercomparatorcombobox->currentIndex()) {
-		case 0:
-			if (sourceModel()->data(sourceModel()->index(sourceRow, col, sourceParent)).toInt() == filterRegExp().pattern().toInt()) {
-				return true;
-			}
-			break;
-		case 1:
-			if (sourceModel()->data(sourceModel()->index(sourceRow, col, sourceParent)).toInt() < filterRegExp().pattern().toInt()) {
-				return true;
-			}
-			break;
-		case 2:
-			if (sourceModel()->data(sourceModel()->index(sourceRow, col, sourceParent)).toInt() <= filterRegExp().pattern().toInt()) {
-				return true;
-			}
-			break;
-		case 3:
-			if (sourceModel()->data(sourceModel()->index(sourceRow, col, sourceParent)).toInt() > filterRegExp().pattern().toInt()) {
-				return true;
-			}
-			break;
-		case 4:
-			if (sourceModel()->data(sourceModel()->index(sourceRow, col, sourceParent)).toInt() >= filterRegExp().pattern().toInt()) {
-				return true;
-			}
-			break;
-		default:
-			break;
+	if (!filterline2->text().isEmpty()) {
+		if (sourceModel()->data(sourceModel()->index(sourceRow, col2, sourceParent)).type() == QVariant::ByteArray) {
+			result2 = proxyModelCheckDouble(sourceModel(), filtercomparatorcombobox2->currentIndex(), sourceRow, col2, filterline2->text(), sourceParent);
+		}
+
+		if (sourceModel()->data(sourceModel()->index(sourceRow, col2, sourceParent)).type() == QVariant::String) {
+			QString qstr = sourceModel()->data(sourceModel()->index(sourceRow, col2, sourceParent)).toString();
+			result2 = proxyModelCheckString(sourceModel(), filtercomparatorcombobox2->currentIndex(), sourceRow, col2, qstr, filterline2->text(), sourceParent, wholeword, filterCaseSensitivity());
 		}
+
+		if (sourceModel()->data(sourceModel()->index(sourceRow, col2, sourceParent)).type() == QVariant::Int) {
+			result2 = proxyModelCheckInt(sourceModel(), filtercomparatorcombobox2->currentIndex(), sourceRow, col2, filterline2->text(), sourceParent);
+		}
+	}
+
+	if (!filterline1->text().isEmpty() && filterline2->text().isEmpty()) {
+		return result1;
+	}
+
+	if (filterline1->text().isEmpty() && !filterline2->text().isEmpty()) {
+		return result2;
+	}
+
+	if (filteroperator->currentIndex() == 0) {
+		return result1 || result2;
 	}
 
-	return false;
+	return result1 && result2;
 }
 
 
diff --git a/CycloBranch/gui/cModificationsProxyModel.h b/CycloBranch/gui/cModificationsProxyModel.h
index 787a19a..b5d22a7 100644
--- a/CycloBranch/gui/cModificationsProxyModel.h
+++ b/CycloBranch/gui/cModificationsProxyModel.h
@@ -11,7 +11,8 @@
 #include <QVariant>
 #include <QComboBox>
 #include <QSortFilterProxyModel>
-#include "core/cFragmentIons.h"
+#include <QLineEdit>
+#include "core/utilities.h"
 
 
 /**
@@ -23,8 +24,13 @@ class cModificationsProxyModel : public QSortFilterProxyModel {
 
 private:
 
-	QComboBox* rowsfiltercombobox;
-	QComboBox* rowsfiltercomparatorcombobox;
+	QComboBox* filteroperator;
+	QComboBox* filtercombobox1;
+	QComboBox* filtercomparatorcombobox1;
+	QLineEdit* filterline1;
+	QComboBox* filtercombobox2;
+	QComboBox* filtercomparatorcombobox2;
+	QLineEdit* filterline2;
 	bool wholeword;
 
 public:
@@ -39,10 +45,15 @@ class cModificationsProxyModel : public QSortFilterProxyModel {
 
 	/**
 		\brief Initialize the model.
-		\param rowsfiltercombobox reference to the combobox with selection of columns
-		\param rowsfiltercomparatorcombobox reference to the combobox with selection of comparator
+		\param rowsfilteroperator reference to the combobox with operator selection
+		\param rowsfiltercombobox1 reference to the combobox with selection of columns
+		\param rowsfiltercomparatorcombobox1 reference to the combobox with selection of comparator
+		\param rowsfilterline1 reference to a text field
+		\param rowsfiltercombobox2 reference to the combobox with selection of columns
+		\param rowsfiltercomparatorcombobox2 reference to the combobox with selection of comparator
+		\param rowsfilterline2 reference to a text field
 	*/
-	void initialize(QComboBox* rowsfiltercombobox, QComboBox* rowsfiltercomparatorcombobox);
+	void initialize(QComboBox* rowsfilteroperator, QComboBox* rowsfiltercombobox1, QComboBox* rowsfiltercomparatorcombobox1, QLineEdit* rowsfilterline1, QComboBox* rowsfiltercombobox2, QComboBox* rowsfiltercomparatorcombobox2, QLineEdit* rowsfilterline2);
 
 
 	/**
diff --git a/CycloBranch/gui/cModificationsWidget.cpp b/CycloBranch/gui/cModificationsWidget.cpp
index 7c2e6a8..e191fa3 100644
--- a/CycloBranch/gui/cModificationsWidget.cpp
+++ b/CycloBranch/gui/cModificationsWidget.cpp
@@ -30,22 +30,45 @@ cModificationsWidget::cModificationsWidget(QWidget* parent) {
 	menuEdit = new QMenu(tr("&Edit"), this);
 	menuHelp = new QMenu(tr("&Help"), this);
 
-	rowsfiltercombobox = new QComboBox();
-	rowsfiltercombobox->setToolTip("Column to be Searched");
-	rowsfiltercombobox->setSizeAdjustPolicy(QComboBox::AdjustToContents);
-
-	rowsfiltercomparatorcombobox = new QComboBox();
-	rowsfiltercomparatorcombobox->setToolTip("Type of Comparison");
-	rowsfiltercomparatorcombobox->addItem("=");
-	rowsfiltercomparatorcombobox->addItem("<");
-	rowsfiltercomparatorcombobox->addItem("<=");
-	rowsfiltercomparatorcombobox->addItem(">");
-	rowsfiltercomparatorcombobox->addItem(">=");
-	rowsfiltercomparatorcombobox->setSizeAdjustPolicy(QComboBox::AdjustToContents);
-
-	rowsfilterline = new QLineEdit();
-	rowsfilterline->setMinimumWidth(300);
-	rowsfilterline->setToolTip("Text to Find");
+	rowsfilteroperator = new QComboBox();
+	rowsfilteroperator->setToolTip("OR = any condition must be met; AND = all conditions must be met.");
+	rowsfilteroperator->addItem("OR");
+	rowsfilteroperator->addItem("AND");
+	rowsfilteroperator->setSizeAdjustPolicy(QComboBox::AdjustToContents);
+
+	rowsfiltercombobox1 = new QComboBox();
+	rowsfiltercombobox1->setToolTip("Column to be Searched");
+	rowsfiltercombobox1->setSizeAdjustPolicy(QComboBox::AdjustToContents);
+
+	rowsfiltercomparatorcombobox1 = new QComboBox();
+	rowsfiltercomparatorcombobox1->setToolTip("Type of Comparison");
+	rowsfiltercomparatorcombobox1->addItem("=");
+	rowsfiltercomparatorcombobox1->addItem("<");
+	rowsfiltercomparatorcombobox1->addItem("<=");
+	rowsfiltercomparatorcombobox1->addItem(">");
+	rowsfiltercomparatorcombobox1->addItem(">=");
+	rowsfiltercomparatorcombobox1->setSizeAdjustPolicy(QComboBox::AdjustToContents);
+
+	rowsfilterline1 = new QLineEdit();
+	rowsfilterline1->setMinimumWidth(150);
+	rowsfilterline1->setToolTip("Text to Find");
+
+	rowsfiltercombobox2 = new QComboBox();
+	rowsfiltercombobox2->setToolTip("Column to be Searched");
+	rowsfiltercombobox2->setSizeAdjustPolicy(QComboBox::AdjustToContents);
+
+	rowsfiltercomparatorcombobox2 = new QComboBox();
+	rowsfiltercomparatorcombobox2->setToolTip("Type of Comparison");
+	rowsfiltercomparatorcombobox2->addItem("=");
+	rowsfiltercomparatorcombobox2->addItem("<");
+	rowsfiltercomparatorcombobox2->addItem("<=");
+	rowsfiltercomparatorcombobox2->addItem(">");
+	rowsfiltercomparatorcombobox2->addItem(">=");
+	rowsfiltercomparatorcombobox2->setSizeAdjustPolicy(QComboBox::AdjustToContents);
+
+	rowsfilterline2 = new QLineEdit();
+	rowsfilterline2->setMinimumWidth(150);
+	rowsfilterline2->setToolTip("Text to Find");
 
 	rowsfiltercasesensitive = new QCheckBox();
 	rowsfiltercasesensitive->setToolTip("Case Sensitive");
@@ -63,11 +86,19 @@ cModificationsWidget::cModificationsWidget(QWidget* parent) {
 	rowsfilterclearbutton->setShortcut(QKeySequence(Qt::CTRL + Qt::Key_R));
 
 	rowsfilterhbox = new QHBoxLayout();
-	rowsfilterhbox->addWidget(rowsfiltercombobox);
+	rowsfilterhbox->addWidget(rowsfiltercombobox1);
 	rowsfilterhbox->addSpacing(10);
-	rowsfilterhbox->addWidget(rowsfiltercomparatorcombobox);
+	rowsfilterhbox->addWidget(rowsfiltercomparatorcombobox1);
 	rowsfilterhbox->addSpacing(10);
-	rowsfilterhbox->addWidget(rowsfilterline);
+	rowsfilterhbox->addWidget(rowsfilterline1);
+	rowsfilterhbox->addSpacing(10);
+	rowsfilterhbox->addWidget(rowsfilteroperator);
+	rowsfilterhbox->addSpacing(10);
+	rowsfilterhbox->addWidget(rowsfiltercombobox2);
+	rowsfilterhbox->addSpacing(10);
+	rowsfilterhbox->addWidget(rowsfiltercomparatorcombobox2);
+	rowsfilterhbox->addSpacing(10);
+	rowsfilterhbox->addWidget(rowsfilterline2);
 	rowsfilterhbox->addSpacing(10);
 	rowsfilterhbox->addWidget(rowsfiltercasesensitive);
 	rowsfilterhbox->addSpacing(10);
@@ -85,7 +116,7 @@ cModificationsWidget::cModificationsWidget(QWidget* parent) {
 	proxymodel = new cModificationsProxyModel(this);
 	proxymodel->setSourceModel(databasemodel);
 	proxymodel->setDynamicSortFilter(false);
-	proxymodel->initialize(rowsfiltercombobox, rowsfiltercomparatorcombobox);
+	proxymodel->initialize(rowsfilteroperator, rowsfiltercombobox1, rowsfiltercomparatorcombobox1, rowsfilterline1, rowsfiltercombobox2, rowsfiltercomparatorcombobox2, rowsfilterline2);
 	database->setModel(proxymodel);
 	database->setSortingEnabled(true);
 
@@ -115,7 +146,7 @@ cModificationsWidget::cModificationsWidget(QWidget* parent) {
 	actionSaveDatabase->setShortcut(QKeySequence(Qt::CTRL + Qt::Key_S));
 	actionSaveDatabase->setToolTip("Save Database... (Ctrl + S)");
 	toolbarFile->addAction(actionSaveDatabase);
-	connect(actionSaveDatabase, SIGNAL(triggered()), this, SLOT(saveDatabase()));
+	connect(actionSaveDatabase, SIGNAL(triggered()), this, SLOT(saveDatabaseCheck()));
 
 	actionSaveDatabaseAs = new QAction(QIcon(":/images/icons/86.png"), tr("Save &Database As..."), this);
 	actionSaveDatabaseAs->setShortcut(QKeySequence(Qt::CTRL + Qt::Key_D));
@@ -168,6 +199,8 @@ cModificationsWidget::cModificationsWidget(QWidget* parent) {
 	actionHTMLDocumentation->setToolTip("Show HTML Documentation (F1)");
 	toolbarHelp->addAction(actionHTMLDocumentation);
 	connect(actionHTMLDocumentation, SIGNAL(triggered()), this, SLOT(showHTMLDocumentation()));
+
+	addToolBarBreak();
 	
 	toolbarFilter = addToolBar(tr("Filter"));
 	toolbarFilter->addWidget(rowsfilterwidget);
@@ -203,7 +236,7 @@ cModificationsWidget::cModificationsWidget(QWidget* parent) {
 
 	setCentralWidget(mainwidget);
 
-	resize(1280, 780);
+	resize(defaultwinsizex, defaultwinsizey);
 
 	databasefile = "";
 
@@ -226,9 +259,13 @@ cModificationsWidget::~cModificationsWidget() {
 	delete proxymodel;
 	delete database;
 
-	delete rowsfiltercombobox;
-	delete rowsfiltercomparatorcombobox;
-	delete rowsfilterline;
+	delete rowsfilteroperator;
+	delete rowsfiltercombobox1;
+	delete rowsfiltercomparatorcombobox1;
+	delete rowsfilterline1;
+	delete rowsfiltercombobox2;
+	delete rowsfiltercomparatorcombobox2;
+	delete rowsfilterline2;
 	delete rowsfiltercasesensitive;
 	delete rowsfilterwholeword;
 	delete rowsfilterbutton;
@@ -290,9 +327,11 @@ void cModificationsWidget::resetHeader() {
 	databasemodel->setHorizontalHeaderItem(5, new QStandardItem("C-terminal"));
 	database->setItemDelegateForColumn(5, new cCheckBoxDelegate());
 
-	rowsfiltercombobox->clear();
+	rowsfiltercombobox1->clear();
+	rowsfiltercombobox2->clear();
 	for (int i = 1; i < databasemodel->columnCount() - 2; i++) {
-		rowsfiltercombobox->addItem(databasemodel->horizontalHeaderItem(i)->text());
+		rowsfiltercombobox1->addItem(databasemodel->horizontalHeaderItem(i)->text());
+		rowsfiltercombobox2->addItem(databasemodel->horizontalHeaderItem(i)->text());
 	}
 
 	database->horizontalHeader()->setStretchLastSection(true);
@@ -358,13 +397,13 @@ void cModificationsWidget::setDataModified(bool datamodified) {
 
 void cModificationsWidget::keyPressEvent(QKeyEvent *event) {
 	if ((event->key() == Qt::Key_Enter) || (event->key() == Qt::Key_Return)) {
-		if (rowsfilterline->hasFocus()) {
+		if (rowsfilterline1->hasFocus() || rowsfilterline2->hasFocus()) {
 			filterRows();
 		}
     }
 
 	if ((event->modifiers() == Qt::ControlModifier) && (event->key() == Qt::Key_F)) {
-		rowsfilterline->setFocus();
+		rowsfilterline1->setFocus();
 	}
 
 	if ((event->modifiers() == Qt::ControlModifier) && (event->key() == Qt::Key_T)) {
@@ -592,6 +631,18 @@ bool cModificationsWidget::saveDatabaseAs() {
 }
 
 
+void cModificationsWidget::saveDatabaseCheck() {
+	QMessageBox::StandardButton reply;
+	reply = QMessageBox::question(this, appname, "Save changes ?", QMessageBox::Yes | QMessageBox::No);
+
+	if (reply == QMessageBox::No) {
+		return;
+	}
+
+	saveDatabase();
+}
+
+
 void cModificationsWidget::addRow() {
 	resetFilter();
 
@@ -654,12 +705,13 @@ void cModificationsWidget::filterRows() {
 	proxymodel->setWholeWord(rowsfilterwholeword->isChecked());
 	proxymodel->setFilterKeyColumn(-1);
 	proxymodel->setFilterCaseSensitivity(rowsfiltercasesensitive->isChecked()?Qt::CaseSensitive:Qt::CaseInsensitive);
-	proxymodel->setFilterFixedString(rowsfilterline->text());
+	proxymodel->setFilterFixedString("");
 }
 
 
 void cModificationsWidget::resetFilter() {
-	rowsfilterline->setText("");
+	rowsfilterline1->setText("");
+	rowsfilterline2->setText("");
 
 	database->horizontalHeader()->setSortIndicator(-1, Qt::AscendingOrder);
 	proxymodel->sort(-1);
diff --git a/CycloBranch/gui/cModificationsWidget.h b/CycloBranch/gui/cModificationsWidget.h
index 494c1e9..cb1678c 100644
--- a/CycloBranch/gui/cModificationsWidget.h
+++ b/CycloBranch/gui/cModificationsWidget.h
@@ -96,9 +96,13 @@ class cModificationsWidget : public QMainWindow
 	QToolBar* toolbarFilter;
 	QWidget* rowsfilterwidget;
 	QHBoxLayout* rowsfilterhbox;
-	QComboBox* rowsfiltercombobox;
-	QComboBox* rowsfiltercomparatorcombobox;
-	QLineEdit* rowsfilterline;
+	QComboBox* rowsfilteroperator;
+	QComboBox* rowsfiltercombobox1;
+	QComboBox* rowsfiltercomparatorcombobox1;
+	QLineEdit* rowsfilterline1;
+	QComboBox* rowsfiltercombobox2;
+	QComboBox* rowsfiltercomparatorcombobox2;
+	QLineEdit* rowsfilterline2;
 	QCheckBox* rowsfiltercasesensitive;
 	QCheckBox* rowsfilterwholeword;
 	QPushButton* rowsfilterbutton;
@@ -148,6 +152,8 @@ private slots:
 
 	bool saveDatabaseAs();
 
+	void saveDatabaseCheck();
+
 	void addRow();
 
 	void removeSelectedRows();
diff --git a/CycloBranch/gui/cMultipleButtonDelegate.cpp b/CycloBranch/gui/cMultipleButtonDelegate.cpp
index d02c8c7..ddf0e0f 100644
--- a/CycloBranch/gui/cMultipleButtonDelegate.cpp
+++ b/CycloBranch/gui/cMultipleButtonDelegate.cpp
@@ -42,7 +42,7 @@ void cMultipleButtonDelegate::paint(QPainter* painter, const QStyleOptionViewIte
 bool cMultipleButtonDelegate::editorEvent(QEvent* event, QAbstractItemModel* model, const QStyleOptionViewItem& option, const QModelIndex& index) {
 	if (event->type() == QEvent::MouseButtonRelease) {
 		QString acronyms = index.model()->index(index.row(), 2).data(Qt::DisplayRole).toString();
-		QString references = index.model()->index(index.row(), 6).data(Qt::DisplayRole).toString();
+		QString references = index.model()->index(index.row(), 7).data(Qt::DisplayRole).toString();
 
 		if (acronyms.isEmpty() || references.isEmpty()) {
 			return false;
diff --git a/CycloBranch/gui/cNeutralLossesListWidget.cpp b/CycloBranch/gui/cNeutralLossesListWidget.cpp
index 2555745..d17be24 100644
--- a/CycloBranch/gui/cNeutralLossesListWidget.cpp
+++ b/CycloBranch/gui/cNeutralLossesListWidget.cpp
@@ -14,8 +14,8 @@ cNeutralLossesListWidget::cNeutralLossesListWidget(QObject* parent) {
 	hbox = new QHBoxLayout();
 
 	list = new QListWidget();
-	list->setMinimumHeight(180);
-	list->setMaximumHeight(180);
+	list->setMinimumHeight(175);
+	list->setMaximumHeight(175);
 	list->setSelectionMode(QAbstractItemView::MultiSelection);
 
 	selectallbutton = new QPushButton("Select All");
@@ -28,6 +28,8 @@ cNeutralLossesListWidget::cNeutralLossesListWidget(QObject* parent) {
 	removebutton->setToolTip("Remove selected items.");
 	defaultbutton = new QPushButton("Default");
 	defaultbutton->setToolTip("Set default items.");
+	hconbutton = new QPushButton("HCON");
+	hconbutton->setToolTip("Set the default chemical elements H, C, O, N, S, and P.");
 
 	vbox1->addWidget(list);
 	vbox1->addStretch(1);
@@ -37,6 +39,7 @@ cNeutralLossesListWidget::cNeutralLossesListWidget(QObject* parent) {
 	vbox2->addWidget(addbutton);
 	vbox2->addWidget(removebutton);
 	vbox2->addWidget(defaultbutton);
+	vbox2->addWidget(hconbutton);
 	vbox2->addStretch(1);
 
 	hbox->setMargin(0);
@@ -48,6 +51,7 @@ cNeutralLossesListWidget::cNeutralLossesListWidget(QObject* parent) {
 	connect(addbutton, SIGNAL(released()), this, SLOT(addEmptyItem()));
 	connect(removebutton, SIGNAL(released()), this, SLOT(removeItem()));
 	connect(defaultbutton, SIGNAL(released()), this, SLOT(setDefaultItems()));
+	connect(hconbutton, SIGNAL(released()), this, SLOT(setHCON()));
 
 	setLayout(hbox);
 
@@ -62,6 +66,7 @@ cNeutralLossesListWidget::~cNeutralLossesListWidget() {
 	delete addbutton;
 	delete removebutton;
 	delete defaultbutton;
+	delete hconbutton;
 	
 	delete vbox1;
 	delete vbox2;
@@ -132,5 +137,8 @@ void cNeutralLossesListWidget::setHCON() {
 	addItem("N");
 
 	selectAllItems();
+
+	addItem("S:1");
+	addItem("P:1");
 }
 
diff --git a/CycloBranch/gui/cNeutralLossesListWidget.h b/CycloBranch/gui/cNeutralLossesListWidget.h
index 563455b..3c9ff6e 100644
--- a/CycloBranch/gui/cNeutralLossesListWidget.h
+++ b/CycloBranch/gui/cNeutralLossesListWidget.h
@@ -65,6 +65,7 @@ class cNeutralLossesListWidget : public QWidget
 	QPushButton* addbutton;
 	QPushButton* removebutton;
 	QPushButton* defaultbutton;
+	QPushButton* hconbutton;
 	
 	QHBoxLayout* hbox;
 	QVBoxLayout* vbox1;
diff --git a/CycloBranch/gui/cParametersWidget.cpp b/CycloBranch/gui/cParametersWidget.cpp
index 3d4e654..5acd447 100644
--- a/CycloBranch/gui/cParametersWidget.cpp
+++ b/CycloBranch/gui/cParametersWidget.cpp
@@ -28,8 +28,8 @@
 cParametersWidget::cParametersWidget(QWidget* parent) {
 	this->parent = parent;
 
-	int leftdefaultwidth = 370;
-	int rightdefaultwidth = 370;
+	int leftdefaultwidth = 400;
+	int rightdefaultwidth = 400;
 	int searchedsequencedefaultwidth = 510;
 	int checkboxfieldwidth = 80;
 
@@ -67,11 +67,17 @@ cParametersWidget::cParametersWidget(QWidget* parent) {
 
 	mode = new QComboBox();
 	mode->setSizeAdjustPolicy(QComboBox::AdjustToContents);
-	mode->setToolTip("'De Novo Search Engine' - the default mode of the application.\n'Compare Peaklist(s) with Spectrum of Searched Sequence' - a theoretical spectrum is generated for the input 'Searched Sequence' and is compared with the peaklist(s).\n'Compare Peaklist with Database - MS/MS data' - a peaklist is compared with theoretical spectra generated from a database of sequences.\n'Compare Peaklist(s) with Database - MS or MSI data' - compound search; dereplication; the peaklists are compared with theoretical peaks generated from a database of compounds/sequences.");
-	mode->addItem(tr("De Novo Search Engine"));
-	mode->addItem(tr("Compare Peaklist(s) with Spectrum of Searched Sequence"));
-	mode->addItem(tr("Compare Peaklist with Database - MS/MS data"));
-	mode->addItem(tr("Compare Peaklist(s) with Database - MS or MSI data"));
+	QString modetooltip = "'De Novo Search Engine - MS/MS': perform the de novo sequencing.\n";
+	modetooltip += "'Compare Peaklist(s) with Spectrum of Searched Sequence - MS/MS': a theoretical spectrum is generated from the input 'Searched Sequence' and compared with the peaklist(s).\n";
+	modetooltip += "'Compare Peaklist with Database - MS/MS': a peaklist is compared with theoretical spectra generated from a database of sequences.\n";
+	modetooltip += "'Compare Peaklist(s) with Database - MS, LC-MS, MSI': dereplication; the peaklist(s) are compared with a theoretical peaklist generated from a database of compounds.\n";
+	modetooltip += "'Compound Search - MS, LC-MS, MSI': the peaklist(s) are compared with a theoretical peaklist generated from a list of input chemical elements (a database-free search method).";
+	mode->setToolTip(modetooltip);
+	mode->addItem(tr("De Novo Search Engine - MS/MS"));
+	mode->addItem(tr("Compare Peaklist(s) with Spectrum of Searched Sequence - MS/MS"));
+	mode->addItem(tr("Compare Peaklist with Database - MS/MS"));
+	mode->addItem(tr("Compare Peaklist(s) with Database - MS, LC-MS, MSI"));
+	mode->addItem(tr("Compound Search - MS, LC-MS, MSI"));
 	mode->setFixedWidth(leftdefaultwidth);
 	modelabel = new QLabel("Mode:");
 	searchgridlayout->addWidget(modelabel, 0, 0);
@@ -102,7 +108,7 @@ cParametersWidget::cParametersWidget(QWidget* parent) {
 	peptidetype->addItem(tr("Branch-cyclic"));
 	peptidetype->addItem(tr("Linear polyketide"));
 	peptidetype->addItem(tr("Cyclic polyketide"));
-	//peptidetype->addItem(tr("Other"));
+	peptidetype->addItem(tr("Other"));
 	peptidetype->setFixedWidth(leftdefaultwidth);
 	peptidetypelabel = new QLabel("Peptide Type:");
 	experimentalspectragridlayout->addWidget(peptidetypelabel, 0, 0);
@@ -152,7 +158,7 @@ cParametersWidget::cParametersWidget(QWidget* parent) {
 	experimentalspectragridlayout->addWidget(precursormass, 3, 1);
 
 	precursoradduct = new QLineEdit();
-	precursoradduct->setToolTip("Enter the formula of a precursor ion adduct (e.g., Na, K, Li).\nH is used by default if the field is empty.\nSee the manual for more options.");
+	precursoradduct->setToolTip("Enter the formula of a precursor ion adduct (e.g., Na, K, Li).\nH is used by default if the field is empty.\nm/z ratios of theoretical peaks are shifted by mass of adduct.\nSee the manual for more details.");
 	precursoradduct->setFixedWidth(leftdefaultwidth);
 	precursoradductlabel = new QLabel("Precursor Ion Adduct:");
 	experimentalspectragridlayout->addWidget(precursoradductlabel, 4, 0);
@@ -212,12 +218,27 @@ cParametersWidget::cParametersWidget(QWidget* parent) {
 	minimummz = new QDoubleSpinBox();
 	minimummz->setToolTip("Enter the minimum m/z ratio. Peaks with m/z ratios below the threshold are removed from the peaklist.");
 	minimummz->setDecimals(3);
-	minimummz->setRange(0, 10000);
+	minimummz->setRange(0, 100000);
 	minimummz->setSingleStep(1);
-	minimummz->setFixedWidth(leftdefaultwidth);
-	minimummzlabel = new QLabel("Minimum m/z Ratio:");
-	experimentalspectragridlayout->addWidget(minimummzlabel, 10, 0);
-	experimentalspectragridlayout->addWidget(minimummz, 10, 1);
+	minimummz->setPrefix("minimum: ");
+
+	maximummz = new QDoubleSpinBox();
+	maximummz->setToolTip("Enter the maximum m/z ratio. Peaks with m/z ratios above the threshold are removed from the peaklist (0 = disabled).");
+	maximummz->setDecimals(3);
+	maximummz->setRange(0, 100000);
+	maximummz->setSingleStep(1);
+	maximummz->setPrefix("maximum: ");
+
+	mzratiolayout = new QHBoxLayout();
+	mzratiolayout->addWidget(minimummz);
+	mzratiolayout->addWidget(maximummz);
+	mzratiolayout->setMargin(0);
+	mzratiowidget = new QWidget();
+	mzratiowidget->setLayout(mzratiolayout);
+	mzratiowidget->setFixedWidth(leftdefaultwidth);
+	mzratiolabel = new QLabel("m/z Ratio:");
+	experimentalspectragridlayout->addWidget(mzratiolabel, 10, 0);
+	experimentalspectragridlayout->addWidget(mzratiowidget, 10, 1);
 
 	fwhm = new QDoubleSpinBox();
 	fwhm->setToolTip("Full width at half maximum. The value is used if the profile spectra are converted into peaklists (mzML and imzML) and if the full isotope patterns of compounds are generated.");
@@ -326,14 +347,14 @@ cParametersWidget::cParametersWidget(QWidget* parent) {
 	miscgridlayout = new QGridLayout();
 
 	similaritysearch = new QCheckBox();
-	similaritysearch->setToolTip("Disable the filtering of sequence candidates by precursor mass. This option can be used to determine a peptide family when a modified peptide is included in a sequence database.");
+	similaritysearch->setToolTip("Disable the filtering of compounds by precursor mass.");
 	similaritysearch->setFixedWidth(checkboxfieldwidth);
 	similaritysearchlabel = new QLabel("Disable Precursor Mass Filter:");
 	miscgridlayout->addWidget(similaritysearchlabel, 0, 0);
 	miscgridlayout->addWidget(similaritysearch, 0, 1);
 
 	internalfragments = new QCheckBox();
-	internalfragments->setToolTip("Generate internal fragment ions in theoretical spectra.");
+	internalfragments->setToolTip("Generate internal fragment ions in theoretical spectra.\nThis feature is currently available only for branch-cyclic peptides.");
 	internalfragments->setFixedWidth(checkboxfieldwidth);
 	internalfragmentslabel = new QLabel("Internal Fragments:");
 	miscgridlayout->addWidget(internalfragmentslabel, 1, 0);
@@ -427,18 +448,18 @@ cParametersWidget::cParametersWidget(QWidget* parent) {
 	theoreticalspectragridlayout->addWidget(iontypes, 4, 1);
 
 	neutrallosstypes = new cNeutralLossesListWidget(this);
-	neutrallosstypes->setToolTip("Define and select the types of neutral losses which will be generated in theoretical spectra.");
+	neutrallosstypes->setToolTip("Define and select the types of neutral losses or chemical elements which will be used when generating theoretical spectra.");
 	neutrallosstypes->setFixedWidth(rightdefaultwidth);
-	neutrallosstypeslabel = new QLabel("Neutral Losses:");
+	neutrallosstypeslabel = new QLabel("Neutral Losses / Chemical Elements:");
 	theoreticalspectragridlayout->addWidget(neutrallosstypeslabel, 5, 0);
 	theoreticalspectragridlayout->addWidget(neutrallosstypes, 5, 1);
 
 	maximumcombinedlosses = new QSpinBox();
-	maximumcombinedlosses->setToolTip("Maximum number of combined neutral losses.");
+	maximumcombinedlosses->setToolTip("Maximum number of combined neutral losses or chemical elements.");
 	maximumcombinedlosses->setRange(0, 10000);
 	maximumcombinedlosses->setSingleStep(1);
 	maximumcombinedlosses->setFixedWidth(rightdefaultwidth);
-	maximumcombinedlosseslabel = new QLabel("Maximum Number of Combined Losses:");
+	maximumcombinedlosseslabel = new QLabel("Maximum Number of Combined Losses/Elements:");
 	theoreticalspectragridlayout->addWidget(maximumcombinedlosseslabel, 6, 0);
 	theoreticalspectragridlayout->addWidget(maximumcombinedlosses, 6, 1);
 
@@ -462,29 +483,74 @@ cParametersWidget::cParametersWidget(QWidget* parent) {
 	theoreticalspectragridlayout->addWidget(generateisotopepattern, 8, 1);
 
 	minimumpatternsize = new QSpinBox();
-	minimumpatternsize->setToolTip("The minimum number of matched peaks in an isotope pattern to be reported. The option \"Generate Full Isotope Patterns\" must be enabled.");
+	minimumpatternsize->setToolTip("The minimum number of peaks which must be annotated in an isotopic pattern. The option \"Generate Full Isotope Patterns\" must be enabled.");
 	minimumpatternsize->setRange(1, 100);
 	minimumpatternsize->setSingleStep(1);
 	minimumpatternsize->setFixedWidth(rightdefaultwidth);
-	minimumpatternsizelabel = new QLabel("Minimum Pattern Size:");
+	minimumpatternsizelabel = new QLabel("Minimum Number of Isotopic Peaks:");
 	theoreticalspectragridlayout->addWidget(minimumpatternsizelabel, 9, 0);
 	theoreticalspectragridlayout->addWidget(minimumpatternsize, 9, 1);
 
 	minimumfeaturesize = new QSpinBox();
-	minimumfeaturesize->setToolTip("The minimum number of consecutive scans in which a compound must be identified to be reported (LC-MS data only).");
+	minimumfeaturesize->setToolTip("The minimum number of spectra in which a compound must be identified to be reported.\nLC-MS data = the minimum number of consecutive scans;\nMSI data = the minimum number of pixels.");
 	minimumfeaturesize->setRange(1, 10000);
 	minimumfeaturesize->setSingleStep(1);
 	minimumfeaturesize->setFixedWidth(rightdefaultwidth);
-	minimumfeaturesizelabel = new QLabel("Minimum Feature Size:");
+	minimumfeaturesizelabel = new QLabel("Minimum Number of Spectra:");
 	theoreticalspectragridlayout->addWidget(minimumfeaturesizelabel, 10, 0);
 	theoreticalspectragridlayout->addWidget(minimumfeaturesize, 10, 1);
 
-	allionsmustbepresent = new QCheckBox();
-	allionsmustbepresent->setToolTip("If enabled, all ions must be annotated in a spectrum for a compound to be reported.");
-	allionsmustbepresent->setFixedWidth(rightdefaultwidth);
-	allionsmustbepresentlabel = new QLabel("All Ions Must be Annotated:");
-	theoreticalspectragridlayout->addWidget(allionsmustbepresentlabel, 11, 0);
-	theoreticalspectragridlayout->addWidget(allionsmustbepresent, 11, 1);
+	minimumiontypes = new QSpinBox();
+	minimumiontypes->setToolTip("The minimum number of ion types which must be matched to report a given compound.");
+	minimumiontypes->setRange(1, 100);
+	minimumiontypes->setSingleStep(1);
+	minimumiontypes->setFixedWidth(rightdefaultwidth);
+	minimumiontypeslabel = new QLabel("Minimum Number of Ion Types:");
+	theoreticalspectragridlayout->addWidget(minimumiontypeslabel, 11, 0);
+	theoreticalspectragridlayout->addWidget(minimumiontypes, 11, 1);
+
+	basicformulacheck = new QCheckBox();
+	basicformulacheck->setToolTip("Apply Senior's filtering rules.");
+	basicformulacheck->setFixedWidth(rightdefaultwidth);
+	basicformulachecklabel = new QLabel("Basic Formula Check:");
+	theoreticalspectragridlayout->addWidget(basicformulachecklabel, 12, 0);
+	theoreticalspectragridlayout->addWidget(basicformulacheck, 12, 1);
+
+	advancedformulacheck = new QCheckBox();
+	advancedformulacheck->setToolTip("Apply advanced filtering rules if molecular formulas of compounds are generated.");
+	advancedformulacheck->setFixedWidth(rightdefaultwidth);
+	advancedformulachecklabel = new QLabel("Advanced Formula Check:");
+	theoreticalspectragridlayout->addWidget(advancedformulachecklabel, 13, 0);
+	theoreticalspectragridlayout->addWidget(advancedformulacheck, 13, 1);
+
+	noratiocheck = new QCheckBox();
+	noratiocheck->setToolTip("Check if the number of nitrogen atoms is less or equal to the number of oxygen atoms.");
+	noratiocheck->setFixedWidth(rightdefaultwidth);
+	noratiochecklabel = new QLabel("N/O Ratio Check:");
+	theoreticalspectragridlayout->addWidget(noratiochecklabel, 14, 0);
+	theoreticalspectragridlayout->addWidget(noratiocheck, 14, 1);
+
+	mzdifftolerance = new QDoubleSpinBox();
+	mzdifftolerance->setToolTip("The maximum m/z error of difference between an isotopic peak and the monoisotopic peak in an experimental and theoretical isotopic pattern (0 = disabled) [ppm].");
+	mzdifftolerance->setDecimals(3);
+	mzdifftolerance->setRange(0, 10000);
+	mzdifftolerance->setSingleStep(1);
+	mzdifftolerance->setSuffix(" ppm");
+	mzdifftolerance->setFixedWidth(rightdefaultwidth);
+	mzdifftolerancelabel = new QLabel("Isotope m/z Tolerance:");
+	theoreticalspectragridlayout->addWidget(mzdifftolerancelabel, 15, 0);
+	theoreticalspectragridlayout->addWidget(mzdifftolerance, 15, 1);
+
+	intensitytolerance = new QDoubleSpinBox();
+	intensitytolerance->setToolTip("The maximum error tolerance of intensities of matched isotopes (0 = disabled) [in % of relative intensity of monoisotopic peak].\nExample:\nIsotope Intensity Tolerance = 10%, Relative Intensity of Monoisotopic Peak = 100% => the tolerance of relative intensities of isotopes is 10%;\nIsotope Intensity Tolerance = 10%, Relative Intensity of Monoisotopic Peak = 50% => the tolerance of relative intensities of isotopes is 5%; etc.");
+	intensitytolerance->setDecimals(3);
+	intensitytolerance->setRange(0, 100);
+	intensitytolerance->setSingleStep(1);
+	intensitytolerance->setSuffix(" %");
+	intensitytolerance->setFixedWidth(rightdefaultwidth);
+	intensitytolerancelabel = new QLabel("Isotope Intensity Tolerance:");
+	theoreticalspectragridlayout->addWidget(intensitytolerancelabel, 16, 0);
+	theoreticalspectragridlayout->addWidget(intensitytolerance, 16, 1);
 
 	theoreticalspectragroupbox = new QGroupBox("Theoretical Spectrum/Spectra");
 	theoreticalspectragroupbox->setLayout(theoreticalspectragridlayout);
@@ -512,26 +578,36 @@ cParametersWidget::cParametersWidget(QWidget* parent) {
 
 	searchedsequenceNtermmodif = new QLineEdit();
 	searchedsequenceNtermmodif->setToolTip("A name of an N-terminal modification which belongs to the searched peptide. The name must be defined in \"N-/C-terminal Modifications File\".");
-	searchedsequenceNtermmodif->setFixedWidth(searchedsequencedefaultwidth);
-	searchedsequenceNtermmodiflabel = new QLabel("N-terminal Modification:");
-	searchedsequencegridlayout->addWidget(searchedsequenceNtermmodiflabel, 1, 0);
-	searchedsequencegridlayout->addWidget(searchedsequenceNtermmodif, 1, 1);
+	searchedsequenceNtermmodif->setPlaceholderText("N-terminal");
 
 	searchedsequenceCtermmodif = new QLineEdit();
 	searchedsequenceCtermmodif->setToolTip("A name of a C-terminal modification which belongs to the searched peptide. The name must be defined in \"N-/C-terminal Modifications File\".");
-	searchedsequenceCtermmodif->setFixedWidth(searchedsequencedefaultwidth);
-	searchedsequenceCtermmodiflabel = new QLabel("C-terminal Modification:");
-	searchedsequencegridlayout->addWidget(searchedsequenceCtermmodiflabel, 2, 0);
-	searchedsequencegridlayout->addWidget(searchedsequenceCtermmodif, 2, 1);
+	searchedsequenceCtermmodif->setPlaceholderText("C-terminal");
 
 	searchedsequenceTmodif = new QLineEdit();
 	searchedsequenceTmodif->setToolTip("A name of an N-terminal or C-terminal modification which belongs to a branch of a searched peptide (branched and branch-cyclic peptides only). The name must be defined in \"N-/C-terminal Modifications File\".");
-	searchedsequenceTmodif->setFixedWidth(searchedsequencedefaultwidth);
-	searchedsequenceTmodiflabel = new QLabel("Branch Modification:");
-	searchedsequencegridlayout->addWidget(searchedsequenceTmodiflabel, 3, 0);
-	searchedsequencegridlayout->addWidget(searchedsequenceTmodif, 3, 1);
-
-	searchedsequencegroupbox = new QGroupBox("Searched Sequence");
+	searchedsequenceTmodif->setPlaceholderText("Branch");
+
+	searchedsequencemodiflayout = new QHBoxLayout();
+	searchedsequencemodiflayout->addWidget(searchedsequenceNtermmodif);
+	searchedsequencemodiflayout->addWidget(searchedsequenceCtermmodif);
+	searchedsequencemodiflayout->addWidget(searchedsequenceTmodif);
+	searchedsequencemodiflayout->setMargin(0);
+	searchedsequencemodifwidget = new QWidget();
+	searchedsequencemodifwidget->setLayout(searchedsequencemodiflayout);
+	searchedsequencemodifwidget->setFixedWidth(searchedsequencedefaultwidth);
+	searchedsequencemodiflabel = new QLabel("Modifications:");
+	searchedsequencegridlayout->addWidget(searchedsequencemodiflabel, 1, 0);
+	searchedsequencegridlayout->addWidget(searchedsequencemodifwidget, 1, 1);
+
+	searchedsequenceformula = new QLineEdit();
+	searchedsequenceformula->setToolTip("Formula of searched sequence.");
+	searchedsequenceformula->setFixedWidth(searchedsequencedefaultwidth);
+	searchedsequenceformulalabel = new QLabel("Formula:");
+	searchedsequencegridlayout->addWidget(searchedsequenceformulalabel, 2, 0);
+	searchedsequencegridlayout->addWidget(searchedsequenceformula, 2, 1);
+
+	searchedsequencegroupbox = new QGroupBox("Searched Sequence/Compound");
 	searchedsequencegroupbox->setLayout(searchedsequencegridlayout);
 
 
@@ -566,7 +642,7 @@ cParametersWidget::cParametersWidget(QWidget* parent) {
 
 	setLayout(vlayout);
 
-	resize(1280, 780);
+	resize(defaultwinsizex, defaultwinsizey);
 
 	connect(load, SIGNAL(released()), this, SLOT(loadSettings()));
 	connect(save, SIGNAL(released()), this, SLOT(saveSettings()));
@@ -593,24 +669,26 @@ cParametersWidget::cParametersWidget(QWidget* parent) {
 	#if OS_TYPE == WIN
 		lastdirloadsettings = "./Settings/";
 		lastdirsavesettings = "./Settings/";
-		lastdirselectpeaklist = "./PeakLists/";
-		lastdirselectbricksdatabase = "./BrickDatabases/";
-		lastdirselectmodifications = "./Modifications/";
-		lastdirselectsequencedatabase = "./SequenceDatabases/";
+
+		defaultdirselectpeaklist = "./PeakLists/";
+		defaultdirselectbricksdatabase = "./BrickDatabases/";
+		defaultdirselectmodifications = "./Modifications/";
+		defaultdirselectsequencedatabase = "./SequenceDatabases/";
 	#else
 		lastdirloadsettings = installdir + "Settings/";
 		lastdirsavesettings = installdir + "Settings/";
-		lastdirselectpeaklist = installdir + "PeakLists/";
-		lastdirselectbricksdatabase = installdir + "BrickDatabases/";
-		lastdirselectmodifications = installdir + "Modifications/";
-		lastdirselectsequencedatabase = installdir + "SequenceDatabases/";
+
+		defaultdirselectpeaklist = installdir + "PeakLists/";
+		defaultdirselectbricksdatabase = installdir + "BrickDatabases/";
+		defaultdirselectmodifications = installdir + "Modifications/";
+		defaultdirselectsequencedatabase = installdir + "SequenceDatabases/";
 	#endif
 	
+	mode->setCurrentIndex(dereplication);
 }
 
 
 cParametersWidget::~cParametersWidget() {
-
 	delete stdbuttons;
 	delete load;
 	delete save;
@@ -648,8 +726,11 @@ cParametersWidget::~cParametersWidget() {
 	delete minimumrelativeintensitythreshold;
 	delete minimumabsoluteintensitythresholdlabel;
 	delete minimumabsoluteintensitythreshold;
-	delete minimummzlabel;
+	delete mzratiolabel;
 	delete minimummz;
+	delete maximummz;
+	delete mzratiolayout;
+	delete mzratiowidget;
 	delete fwhmlabel;
 	delete fwhm;
 	delete experimentalspectragridlayout;
@@ -719,8 +800,18 @@ cParametersWidget::~cParametersWidget() {
 	delete minimumpatternsize;
 	delete minimumfeaturesizelabel;
 	delete minimumfeaturesize;
-	delete allionsmustbepresentlabel;
-	delete allionsmustbepresent;
+	delete minimumiontypeslabel;
+	delete minimumiontypes;
+	delete basicformulachecklabel;
+	delete basicformulacheck;
+	delete advancedformulachecklabel;
+	delete advancedformulacheck;
+	delete noratiochecklabel;
+	delete noratiocheck;
+	delete mzdifftolerancelabel;
+	delete mzdifftolerance;
+	delete intensitytolerancelabel;
+	delete intensitytolerance;
 	delete theoreticalspectragridlayout;
 	delete theoreticalspectragroupbox;
 
@@ -729,12 +820,14 @@ cParametersWidget::~cParametersWidget() {
 	delete searchedsequencebutton;
 	delete searchedsequencelayout;
 	delete searchedsequencewidget;
-	delete searchedsequenceNtermmodiflabel;
+	delete searchedsequencemodiflabel;
 	delete searchedsequenceNtermmodif;
-	delete searchedsequenceCtermmodiflabel;
 	delete searchedsequenceCtermmodif;
-	delete searchedsequenceTmodiflabel;
 	delete searchedsequenceTmodif;
+	delete searchedsequencemodiflayout;
+	delete searchedsequencemodifwidget;
+	delete searchedsequenceformulalabel;
+	delete searchedsequenceformula;
 	delete searchedsequencegridlayout;
 	delete searchedsequencegroupbox;
 
@@ -774,7 +867,7 @@ void cParametersWidget::closeEvent(QCloseEvent *event) {
 
 
 void cParametersWidget::setSequence(int peptidetypeindex, QString sequence) {
-	if ((eModeType)mode->currentIndex() == dereplication) {
+	if (((eModeType)mode->currentIndex() == dereplication) || ((eModeType)mode->currentIndex() == compoundsearch)) {
 		mode->setCurrentIndex(denovoengine);
 	}
 	peptidetype->setCurrentIndex(peptidetypeindex);
@@ -783,7 +876,7 @@ void cParametersWidget::setSequence(int peptidetypeindex, QString sequence) {
 
 
 void cParametersWidget::setTag(int peptidetypeindex, QString tag) {
-	if ((eModeType)mode->currentIndex() == dereplication) {
+	if (((eModeType)mode->currentIndex() == dereplication) || ((eModeType)mode->currentIndex() == compoundsearch)) {
 		mode->setCurrentIndex(denovoengine);
 	}
 	peptidetype->setCurrentIndex(peptidetypeindex);
@@ -809,6 +902,9 @@ void cParametersWidget::keyPressEvent(QKeyEvent *event) {
 			emit clearIonSelection();
 			emit setHCON();
 		}
+		if (mode->currentIndex() == (int)compoundsearch) {
+			emit setHCON();
+		}
 	}
 
 	if (event->key() == Qt::Key_F1) {
@@ -836,7 +932,7 @@ void cParametersWidget::loadSettings() {
 		save->setText(QString("  Save '") + QString(settingsfile.toStdString().substr(settingsfile.toStdString().rfind('/') + 1, settingsfile.toStdString().size()).c_str()) + QString("'  "));
 		QSettings settings(settingsfile, QSettings::IniFormat);
 
-		mode->setCurrentIndex(settings.value("mode", 0).toInt());
+		mode->setCurrentIndex(settings.value("mode", 3).toInt());
 		maximumnumberofthreads->setValue(settings.value("maximumnumberofthreads", 1).toInt());
 
 		peptidetype->setCurrentIndex(settings.value("peptidetype", 0).toInt());
@@ -855,6 +951,7 @@ void cParametersWidget::loadSettings() {
 		minimumrelativeintensitythreshold->setValue(settings.value("minimumrelativeintensitythreshold", 1).toDouble());
 		minimumabsoluteintensitythreshold->setValue(settings.value("minimumabsoluteintensitythreshold", 0).toUInt());
 		minimummz->setValue(settings.value("minimummz", 150).toDouble());
+		maximummz->setValue(settings.value("maximummz", 0).toDouble());
 		fwhm->setValue(settings.value("fwhm", 0.05).toDouble());
 
 		brickdatabaseline->setText(settings.value("brickdatabase", "").toString());
@@ -904,12 +1001,18 @@ void cParametersWidget::loadSettings() {
 		settings.value("generateisotopepattern", 0).toInt() == 0 ? generateisotopepattern->setChecked(false) : generateisotopepattern->setChecked(true);
 		minimumpatternsize->setValue(settings.value("minimumpatternsize", 1).toInt());
 		minimumfeaturesize->setValue(settings.value("minimumfeaturesize", 1).toInt());
-		settings.value("allionsmustbepresent", 0).toInt() == 0 ? allionsmustbepresent->setChecked(false) : allionsmustbepresent->setChecked(true);
+		minimumiontypes->setValue(settings.value("minimumiontypes", 1).toInt());
+		settings.value("basicformulacheck", 1).toInt() == 0 ? basicformulacheck->setChecked(false) : basicformulacheck->setChecked(true);
+		settings.value("advancedformulacheck", 1).toInt() == 0 ? advancedformulacheck->setChecked(false) : advancedformulacheck->setChecked(true);
+		settings.value("noratiocheck", 1).toInt() == 0 ? noratiocheck->setChecked(false) : noratiocheck->setChecked(true);
+		mzdifftolerance->setValue(settings.value("mzdifftolerance", 0).toDouble());
+		intensitytolerance->setValue(settings.value("intensitytolerance", 0).toDouble());
 
 		searchedsequenceline->setText(settings.value("searchedsequence", "").toString());
 		searchedsequenceNtermmodif->setText(settings.value("searchedsequenceNtermmodif", "").toString());
 		searchedsequenceCtermmodif->setText(settings.value("searchedsequenceCtermmodif", "").toString());
 		searchedsequenceTmodif->setText(settings.value("searchedsequenceTmodif", "").toString());
+		searchedsequenceformula->setText(settings.value("searchedsequenceformula", "").toString());
 	}
 
 }
@@ -942,6 +1045,7 @@ void cParametersWidget::saveSettings() {
 	settings.setValue("minimumrelativeintensitythreshold", minimumrelativeintensitythreshold->value());
 	settings.setValue("minimumabsoluteintensitythreshold", minimumabsoluteintensitythreshold->value());
 	settings.setValue("minimummz", minimummz->value());
+	settings.setValue("maximummz", maximummz->value());
 	settings.setValue("fwhm", fwhm->value());
 
 	settings.setValue("brickdatabase", brickdatabaseline->text());
@@ -983,12 +1087,18 @@ void cParametersWidget::saveSettings() {
 	generateisotopepattern->isChecked() ? settings.setValue("generateisotopepattern", 1) : settings.setValue("generateisotopepattern", 0);
 	settings.setValue("minimumpatternsize", minimumpatternsize->value());
 	settings.setValue("minimumfeaturesize", minimumfeaturesize->value());
-	allionsmustbepresent->isChecked() ? settings.setValue("allionsmustbepresent", 1) : settings.setValue("allionsmustbepresent", 0);
+	settings.setValue("minimumiontypes", minimumiontypes->value());
+	basicformulacheck->isChecked() ? settings.setValue("basicformulacheck", 1) : settings.setValue("basicformulacheck", 0);
+	advancedformulacheck->isChecked() ? settings.setValue("advancedformulacheck", 1) : settings.setValue("advancedformulacheck", 0);
+	noratiocheck->isChecked() ? settings.setValue("noratiocheck", 1) : settings.setValue("noratiocheck", 0);
+	settings.setValue("mzdifftolerance", mzdifftolerance->value());
+	settings.setValue("intensitytolerance", intensitytolerance->value());
 
 	settings.setValue("searchedsequence", searchedsequenceline->text());
 	settings.setValue("searchedsequenceNtermmodif", searchedsequenceNtermmodif->text());
 	settings.setValue("searchedsequenceCtermmodif", searchedsequenceCtermmodif->text());
 	settings.setValue("searchedsequenceTmodif", searchedsequenceTmodif->text());
+	settings.setValue("searchedsequenceformula", searchedsequenceformula->text());
 
 }
 
@@ -1007,44 +1117,60 @@ void cParametersWidget::saveSettingsAs() {
 
 
 void cParametersWidget::peaklistButtonReleased() {
+	QString currentdir = peaklistline->text();
+	if (!checkFile(currentdir.toStdString())) {
+		currentdir = defaultdirselectpeaklist;
+	}
+
 	#if OS_TYPE != WIN
-		QString filename = QFileDialog::getOpenFileName(this, tr("Select Peaklist..."), lastdirselectpeaklist, tr("Peak Lists (*.txt *.mgf *.mzML *.mzXML *.imzML)"));
+		QString filename = QFileDialog::getOpenFileName(this, tr("Select Peaklist..."), currentdir, tr("Peak Lists (*.txt *.mgf *.mzML *.mzXML *.imzML)"));
 	#else
-		QString filename = QFileDialog::getOpenFileName(this, tr("Select Peaklist..."), lastdirselectpeaklist, tr("Peak Lists (*.txt *.mgf *.mzML *.mzXML *.imzML *.baf *.raw *.dat *.mis ser)"));
+		QString filename = QFileDialog::getOpenFileName(this, tr("Select Peaklist..."), currentdir, tr("Peak Lists (*.txt *.mgf *.mzML *.mzXML *.imzML *.baf *.raw *.dat *.mis ser)"));
 	#endif
 
 	if (!filename.isEmpty()) {
-		lastdirselectpeaklist = filename;
 		peaklistline->setText(filename);
 	}
 }
 
 
 void cParametersWidget::brickDatabaseButtonReleased() {
-	QString filename = QFileDialog::getOpenFileName(this, tr("Select Building Blocks Database..."), lastdirselectbricksdatabase, tr("Text Files (*.txt)"));
+	QString currentdir = brickdatabaseline->text();
+	if (!checkFile(currentdir.toStdString())) {
+		currentdir = defaultdirselectbricksdatabase;
+	}
+
+	QString filename = QFileDialog::getOpenFileName(this, tr("Select Building Blocks Database..."), currentdir, tr("Text Files (*.txt)"));
 	
 	if (!filename.isEmpty()) {
-		lastdirselectbricksdatabase = filename;
 		brickdatabaseline->setText(filename);
 	}
 }
 
 
 void cParametersWidget::modificationsButtonReleased() {
-	QString filename = QFileDialog::getOpenFileName(this, tr("Select Modifications File..."), lastdirselectmodifications, tr("Text Files (*.txt)"));
+	QString currentdir = modificationsline->text();
+	if (!checkFile(currentdir.toStdString())) {
+		currentdir = defaultdirselectmodifications;
+	}
+
+	QString filename = QFileDialog::getOpenFileName(this, tr("Select Modifications File..."), currentdir, tr("Text Files (*.txt)"));
 	
 	if (!filename.isEmpty()) {
-		lastdirselectmodifications = filename;
 		modificationsline->setText(filename);
 	}
 }
 
 
 void cParametersWidget::sequenceDatabaseButtonReleased() {
-	QString filename = QFileDialog::getOpenFileName(this, tr("Select Sequence Database..."), lastdirselectsequencedatabase, tr("Text Files (*.txt)"));
+	QString currentdir = sequencedatabaseline->text();
+	if (!checkFile(currentdir.toStdString())) {
+		currentdir = defaultdirselectsequencedatabase;
+	}
+
+	QString filename = QFileDialog::getOpenFileName(this, tr("Select Sequence Database..."), currentdir, tr("Text Files (*.txt)"));
 
 	if (!filename.isEmpty()) {
-		lastdirselectsequencedatabase = filename;
 		sequencedatabaseline->setText(filename);
 	}
 }
@@ -1065,7 +1191,7 @@ bool cParametersWidget::updateParameters() {
 		return false;
 	}
 
-	if ((brickdatabaseline->text().toStdString().compare("") == 0) && (((eModeType)mode->currentIndex() == denovoengine) || ((eModeType)mode->currentIndex() == singlecomparison) || ((eModeType)mode->currentIndex() == databasesearch))) {
+	if ((brickdatabaseline->text().toStdString().compare("") == 0) && (((eModeType)mode->currentIndex() == denovoengine) || (((eModeType)mode->currentIndex() == databasesearch) && ((ePeptideType)peptidetype->currentIndex() != other)) || (((eModeType)mode->currentIndex() == singlecomparison) && ((ePeptideType)peptidetype->currentIndex() != other)))) {
 		errstr = "A database of building blocks must be specified!";
 		msgBox.setText(errstr);
 		msgBox.exec();
@@ -1093,6 +1219,43 @@ bool cParametersWidget::updateParameters() {
 		return false;
 	}
 
+	if (((eModeType)mode->currentIndex() == compoundsearch) && (maximummz->value() <= minimummz->value())) {
+		errstr = "The maximum m/z ratio must be bigger than the minimum m/z ratio!";
+		msgBox.setText(errstr);
+		msgBox.exec();
+		return false;
+	}
+
+	if ((eModeType)mode->currentIndex() == denovoengine) {
+		if ((ePeptideType)peptidetype->currentIndex() == other) {
+			errstr = "The peptide type 'Other' cannot be used in this mode!";
+			msgBox.setText(errstr);
+			msgBox.exec();
+			return false;
+		}
+	}
+
+	if ((eModeType)mode->currentIndex() == singlecomparison) {
+		if ((ePeptideType)peptidetype->currentIndex() == other) {
+			if (searchedsequenceformula->text().isEmpty()) {
+				errstr = "The field 'Formula' is empty!";
+				msgBox.setText(errstr);
+				msgBox.exec();
+				return false;
+			}
+
+			tmpstring = searchedsequenceformula->text().toStdString();
+			tmpformula.setFormula(tmpstring, false);
+			if (!tmpformula.isValid(errmsg)) {
+				errstr = "The field 'Formula' is not valid!\n\n";
+				errstr += errmsg.c_str();
+				msgBox.setText(errstr);
+				msgBox.exec();
+				return false;
+			}
+		}
+	}
+
 	/*
 	if ((maximumbricksincombinationmiddle->value() < 2) && ((eModeType)mode->currentIndex() == denovoengine) && (((ePeptideType)peptidetype->currentIndex() == branched) || ((ePeptideType)peptidetype->currentIndex() == branchcyclic))) {
 		errstr = "'Maximum Number of Combined Blocks (middle)' must be at least 2 when a branched or a branch-cyclic peptide is searched! (One block represents a branched residue, the other block(s) corresponds to a branch.)";
@@ -1104,8 +1267,12 @@ bool cParametersWidget::updateParameters() {
 
 	for (int i = 0; i < neutrallosstypes->getList()->count(); i++) {
 		tmpstring = neutrallosstypes->getList()->item(i)->text().toStdString();
-		tmpformula.setFormula(tmpstring, false);
+		
+		if (tmpstring.rfind(':') != string::npos) {
+			tmpstring = tmpstring.substr(0, tmpstring.rfind(':'));
+		}		
 
+		tmpformula.setFormula(tmpstring, false);
 		if (!tmpformula.isValid(errmsg)) {
 			errstr = "A molecular formula of a neutral loss is not valid!\n\n";
 			errstr += errmsg.c_str();
@@ -1130,6 +1297,7 @@ bool cParametersWidget::updateParameters() {
 	parameters.minimumrelativeintensitythreshold = minimumrelativeintensitythreshold->value();
 	parameters.minimumabsoluteintensitythreshold = minimumabsoluteintensitythreshold->value();
 	parameters.minimummz = minimummz->value();
+	parameters.maximummz = maximummz->value();
 	parameters.fwhm = fwhm->value();
 
 	parameters.bricksdatabasefilename = brickdatabaseline->text().toStdString();
@@ -1155,35 +1323,37 @@ bool cParametersWidget::updateParameters() {
 	parameters.originalsequencetag = parameters.sequencetag;
 
 	parameters.ionsfortheoreticalspectra.clear();
-	int start;
-
-	if ((eModeType)mode->currentIndex() == dereplication) {
+	
+	int start = -1;
+	if (((eModeType)mode->currentIndex() == dereplication) || ((eModeType)mode->currentIndex() == compoundsearch)) {
 		start = ms_Hplus;
 	}
 	else {
-		switch ((ePeptideType)peptidetype->currentIndex())
-		{
-		case linear:
-		case branched:
-		case cyclic:
-		case branchcyclic:
-			start = a_ion;
-			break;
-		case linearpolyketide:
-			start = l1h_ion;
-			break;
-		case cyclicpolyketide:
-			start = l1h_ion; // l0h_ion;
-			break;
-		case other:
-		default:
-			break;
+		switch ((ePeptideType)peptidetype->currentIndex()) {
+			case linear:
+			case branched:
+			case cyclic:
+			case branchcyclic:
+				start = a_ion;
+				break;
+			case linearpolyketide:
+				start = l1h_ion;
+				break;
+			case cyclicpolyketide:
+				start = l1h_ion; // l0h_ion;
+				break;
+			case other:
+				break;
+			default:
+				break;
 		}
 	}
 
-	for (int i = 0; i < iontypes->getList()->count(); i++) {
-		if (iontypes->getList()->item(i)->isSelected()) {
-			parameters.ionsfortheoreticalspectra.push_back((eFragmentIonType)(i + start));
+	if (start != -1) {
+		for (int i = 0; i < iontypes->getList()->count(); i++) {
+			if (iontypes->getList()->item(i)->isSelected()) {
+				parameters.ionsfortheoreticalspectra.push_back((eFragmentIonType)(i + start));
+			}
 		}
 	}
 
@@ -1205,13 +1375,19 @@ bool cParametersWidget::updateParameters() {
 	parameters.generateisotopepattern = generateisotopepattern->isChecked();
 	parameters.minimumpatternsize = minimumpatternsize->value();
 	parameters.minimumfeaturesize = minimumfeaturesize->value();
-	parameters.allionsmustbepresent = allionsmustbepresent->isChecked();
+	parameters.minimumiontypes = minimumiontypes->value();
+	parameters.basicformulacheck = basicformulacheck->isChecked();
+	parameters.advancedformulacheck = advancedformulacheck->isChecked();
+	parameters.noratiocheck = noratiocheck->isChecked();
+	parameters.mzdifftolerance = mzdifftolerance->value();
+	parameters.intensitytolerance = intensitytolerance->value();
 
 	parameters.searchedsequence = searchedsequenceline->text().toStdString();
 	parameters.originalsearchedsequence = parameters.searchedsequence;
 	parameters.searchedsequenceNtermmodif = searchedsequenceNtermmodif->text().toStdString();
 	parameters.searchedsequenceCtermmodif = searchedsequenceCtermmodif->text().toStdString();
 	parameters.searchedsequenceTmodif = searchedsequenceTmodif->text().toStdString();
+	parameters.searchedsequenceformula = searchedsequenceformula->text().toStdString();
 
 	parameters.updateFragmentDefinitions();
 
@@ -1244,6 +1420,7 @@ void cParametersWidget::restoreParameters() {
 	minimumrelativeintensitythreshold->setValue(parameters.minimumrelativeintensitythreshold);
 	minimumabsoluteintensitythreshold->setValue(parameters.minimumabsoluteintensitythreshold);
 	minimummz->setValue(parameters.minimummz);
+	maximummz->setValue(parameters.maximummz);
 	fwhm->setValue(parameters.fwhm);
 
 	brickdatabaseline->setText(parameters.bricksdatabasefilename.c_str());
@@ -1266,33 +1443,35 @@ void cParametersWidget::restoreParameters() {
 	hitsreported->setValue(parameters.hitsreported);
 	sequencetag->setText(parameters.sequencetag.c_str());
 
-	int start;
-	if (parameters.mode == dereplication) {
+	int start = -1;
+	if ((parameters.mode == dereplication) || (parameters.mode == compoundsearch)) {
 		start = ms_Hplus;
 	}
 	else {
-		switch (parameters.peptidetype)
-		{
-		case linear:
-		case branched:
-		case cyclic:
-		case branchcyclic:
-			start = a_ion;
-			break;
-		case linearpolyketide:
-			start = l1h_ion;
-			break;
-		case cyclicpolyketide:
-			start = l1h_ion; // l0h_ion;
-			break;
-		case other:
-		default:
-			break;
+		switch (parameters.peptidetype) {
+			case linear:
+			case branched:
+			case cyclic:
+			case branchcyclic:
+				start = a_ion;
+				break;
+			case linearpolyketide:
+				start = l1h_ion;
+				break;
+			case cyclicpolyketide:
+				start = l1h_ion; // l0h_ion;
+				break;
+			case other:
+				break;
+			default:
+				break;
 		}
 	}
 
-	for (int i = 0; i < (int)parameters.ionsfortheoreticalspectra.size(); i++) {
-		iontypes->getList()->item(parameters.ionsfortheoreticalspectra[i] - start)->setSelected(true);
+	if (start != -1) {
+		for (int i = 0; i < (int)parameters.ionsfortheoreticalspectra.size(); i++) {
+			iontypes->getList()->item(parameters.ionsfortheoreticalspectra[i] - start)->setSelected(true);
+		}
 	}
 
 	neutrallosstypes->getList()->clear();
@@ -1310,12 +1489,18 @@ void cParametersWidget::restoreParameters() {
 	generateisotopepattern->setChecked(parameters.generateisotopepattern);
 	minimumpatternsize->setValue(parameters.minimumpatternsize);
 	minimumfeaturesize->setValue(parameters.minimumfeaturesize);
-	allionsmustbepresent->setChecked(parameters.allionsmustbepresent);
+	minimumiontypes->setValue(parameters.minimumiontypes);
+	basicformulacheck->setChecked(parameters.basicformulacheck);
+	advancedformulacheck->setChecked(parameters.advancedformulacheck);
+	noratiocheck->setChecked(parameters.noratiocheck);
+	mzdifftolerance->setValue(parameters.mzdifftolerance);
+	intensitytolerance->setValue(parameters.intensitytolerance);
 
 	searchedsequenceline->setText(parameters.searchedsequence.c_str());
 	searchedsequenceNtermmodif->setText(parameters.searchedsequenceNtermmodif.c_str());
 	searchedsequenceCtermmodif->setText(parameters.searchedsequenceCtermmodif.c_str());
 	searchedsequenceTmodif->setText(parameters.searchedsequenceTmodif.c_str());
+	searchedsequenceformula->setText(parameters.searchedsequenceformula.c_str());
 
 	settingsfile = oldsettingsfile;
 	if (settingsfile.toStdString().compare("") == 0) {
@@ -1331,261 +1516,452 @@ void cParametersWidget::restoreParameters() {
 
 void cParametersWidget::updateSettingsWhenPeptideTypeChanged(int index) {
 
-	if (!(((eModeType)mode->currentIndex() != oldmodetype) && ((eModeType)mode->currentIndex() != dereplication) && (oldmodetype != dereplication))) {
+	if (!(((eModeType)mode->currentIndex() != oldmodetype) 
+		&& (((eModeType)mode->currentIndex() == denovoengine) || ((eModeType)mode->currentIndex() == singlecomparison) || ((eModeType)mode->currentIndex() == databasesearch))
+		&& ((oldmodetype == denovoengine) || (oldmodetype == singlecomparison) || (oldmodetype == databasesearch))
+		)) {
 		resetFragmentIonTypes();
 	}
 
-	switch ((ePeptideType)index)
-	{
-	case linear:
-		modificationsline->setDisabled(false);
-		modificationsbutton->setDisabled(false);
-		cyclicnterminus->setDisabled(false);
-		cycliccterminus->setDisabled(false);
-		internalfragments->setDisabled(true);
-		enablescrambling->setDisabled(true);
-		regularblocksorder->setDisabled(true);
-		searchedsequenceNtermmodif->setDisabled(false);
-		searchedsequenceCtermmodif->setDisabled(false);
-		searchedsequenceTmodif->setDisabled(true);
-		break;
-	case cyclic:
-		modificationsline->setDisabled(true);
-		modificationsbutton->setDisabled(true);
-		cyclicnterminus->setDisabled(true);
-		cycliccterminus->setDisabled(true);
-		internalfragments->setDisabled(true);
-		enablescrambling->setDisabled(false);
-		regularblocksorder->setDisabled(true);
-		searchedsequenceNtermmodif->setDisabled(true);
-		searchedsequenceCtermmodif->setDisabled(true);
-		searchedsequenceTmodif->setDisabled(true);
-		break;
-	case branched:
-		modificationsline->setDisabled(false);
-		modificationsbutton->setDisabled(false);
-		cyclicnterminus->setDisabled(true);
-		cycliccterminus->setDisabled(true);
-		internalfragments->setDisabled(true);
-		enablescrambling->setDisabled(true);
-		regularblocksorder->setDisabled(true);
-		searchedsequenceNtermmodif->setDisabled(false);
-		searchedsequenceCtermmodif->setDisabled(false);
-		searchedsequenceTmodif->setDisabled(false);
-		break;
-	case branchcyclic:
-		modificationsline->setDisabled(false);
-		modificationsbutton->setDisabled(false);
-		cyclicnterminus->setDisabled(true);
-		cycliccterminus->setDisabled(true);
-		internalfragments->setDisabled(false);
-		enablescrambling->setDisabled(true);
-		regularblocksorder->setDisabled(true);
-		searchedsequenceNtermmodif->setDisabled(true);
-		searchedsequenceCtermmodif->setDisabled(true);
-		searchedsequenceTmodif->setDisabled(false);
-		break;
-	case linearpolyketide:
-		modificationsline->setDisabled(false);
-		modificationsbutton->setDisabled(false);
-		cyclicnterminus->setDisabled(false);
-		cycliccterminus->setDisabled(false);
-		internalfragments->setDisabled(true);
-		enablescrambling->setDisabled(true);
-		regularblocksorder->setDisabled(false);
-		searchedsequenceNtermmodif->setDisabled(false);
-		searchedsequenceCtermmodif->setDisabled(false);
-		searchedsequenceTmodif->setDisabled(true);
-		break;
-	case cyclicpolyketide:
-		modificationsline->setDisabled(true);
-		modificationsbutton->setDisabled(true);
-		cyclicnterminus->setDisabled(true);
-		cycliccterminus->setDisabled(true);
-		internalfragments->setDisabled(true);
-		enablescrambling->setDisabled(true);
-		regularblocksorder->setDisabled(false);
-		searchedsequenceNtermmodif->setDisabled(true);
-		searchedsequenceCtermmodif->setDisabled(true);
-		searchedsequenceTmodif->setDisabled(true);
-		break;
-	case other:
-		break;
-	default:
-		break;
+	bool denovostate = (mode->currentIndex() == denovoengine) ? false : true;
+	bool sequencetagstate = (mode->currentIndex() == denovoengine) || (mode->currentIndex() == databasesearch) ? false : true;
+
+	switch ((ePeptideType)index) {
+		case linear:
+			brickdatabaseline->setDisabled(false);
+			brickdatabasebutton->setDisabled(false);
+			maximumbricksincombinationbegin->setDisabled(denovostate);
+			maximumbricksincombinationmiddle->setDisabled(denovostate);
+			maximumbricksincombinationend->setDisabled(denovostate);
+			blindedges->setDisabled(denovostate);
+			maximumcumulativemass->setDisabled(denovostate);
+			modificationsline->setDisabled(false);
+			modificationsbutton->setDisabled(false);
+			cyclicnterminus->setDisabled(false);
+			cycliccterminus->setDisabled(false);
+			internalfragments->setDisabled(true);
+			enablescrambling->setDisabled(true);
+			regularblocksorder->setDisabled(true);
+			sequencetag->setDisabled(sequencetagstate);
+			iontypes->setDisabled(false);
+			searchedsequenceline->setDisabled(false);
+			searchedsequencebutton->setDisabled(false);
+			searchedsequenceNtermmodif->setDisabled(false);
+			searchedsequenceCtermmodif->setDisabled(false);
+			searchedsequenceTmodif->setDisabled(true);
+			searchedsequenceformula ->setDisabled(true);
+			break;
+		case cyclic:
+			brickdatabaseline->setDisabled(false);
+			brickdatabasebutton->setDisabled(false);
+			maximumbricksincombinationbegin->setDisabled(denovostate);
+			maximumbricksincombinationmiddle->setDisabled(denovostate);
+			maximumbricksincombinationend->setDisabled(denovostate);
+			blindedges->setDisabled(denovostate);
+			maximumcumulativemass->setDisabled(denovostate);
+			modificationsline->setDisabled(true);
+			modificationsbutton->setDisabled(true);
+			cyclicnterminus->setDisabled(true);
+			cycliccterminus->setDisabled(true);
+			internalfragments->setDisabled(true);
+			enablescrambling->setDisabled(false);
+			regularblocksorder->setDisabled(true);
+			sequencetag->setDisabled(sequencetagstate);
+			iontypes->setDisabled(false);
+			searchedsequenceline->setDisabled(false);
+			searchedsequencebutton->setDisabled(false);
+			searchedsequenceNtermmodif->setDisabled(true);
+			searchedsequenceCtermmodif->setDisabled(true);
+			searchedsequenceTmodif->setDisabled(true);
+			searchedsequenceformula->setDisabled(true);
+			break;
+		case branched:
+			brickdatabaseline->setDisabled(false);
+			brickdatabasebutton->setDisabled(false);
+			maximumbricksincombinationbegin->setDisabled(denovostate);
+			maximumbricksincombinationmiddle->setDisabled(denovostate);
+			maximumbricksincombinationend->setDisabled(denovostate);
+			blindedges->setDisabled(denovostate);
+			maximumcumulativemass->setDisabled(denovostate);
+			modificationsline->setDisabled(false);
+			modificationsbutton->setDisabled(false);
+			cyclicnterminus->setDisabled(true);
+			cycliccterminus->setDisabled(true);
+			internalfragments->setDisabled(true);
+			enablescrambling->setDisabled(true);
+			regularblocksorder->setDisabled(true);
+			sequencetag->setDisabled(sequencetagstate);
+			iontypes->setDisabled(false);
+			searchedsequenceline->setDisabled(false);
+			searchedsequencebutton->setDisabled(false);
+			searchedsequenceNtermmodif->setDisabled(false);
+			searchedsequenceCtermmodif->setDisabled(false);
+			searchedsequenceTmodif->setDisabled(false);
+			searchedsequenceformula->setDisabled(true);
+			break;
+		case branchcyclic:
+			brickdatabaseline->setDisabled(false);
+			brickdatabasebutton->setDisabled(false);
+			maximumbricksincombinationbegin->setDisabled(denovostate);
+			maximumbricksincombinationmiddle->setDisabled(denovostate);
+			maximumbricksincombinationend->setDisabled(denovostate);
+			blindedges->setDisabled(denovostate);
+			maximumcumulativemass->setDisabled(denovostate);
+			modificationsline->setDisabled(false);
+			modificationsbutton->setDisabled(false);
+			cyclicnterminus->setDisabled(true);
+			cycliccterminus->setDisabled(true);
+			internalfragments->setDisabled(false);
+			enablescrambling->setDisabled(true);
+			regularblocksorder->setDisabled(true);
+			sequencetag->setDisabled(sequencetagstate);
+			iontypes->setDisabled(false);
+			searchedsequenceline->setDisabled(false);
+			searchedsequencebutton->setDisabled(false);
+			searchedsequenceNtermmodif->setDisabled(true);
+			searchedsequenceCtermmodif->setDisabled(true);
+			searchedsequenceTmodif->setDisabled(false);
+			searchedsequenceformula->setDisabled(true);
+			break;
+		case linearpolyketide:
+			brickdatabaseline->setDisabled(false);
+			brickdatabasebutton->setDisabled(false);
+			maximumbricksincombinationbegin->setDisabled(denovostate);
+			maximumbricksincombinationmiddle->setDisabled(denovostate);
+			maximumbricksincombinationend->setDisabled(denovostate);
+			blindedges->setDisabled(denovostate);
+			maximumcumulativemass->setDisabled(denovostate);
+			modificationsline->setDisabled(false);
+			modificationsbutton->setDisabled(false);
+			cyclicnterminus->setDisabled(false);
+			cycliccterminus->setDisabled(false);
+			internalfragments->setDisabled(true);
+			enablescrambling->setDisabled(true);
+			regularblocksorder->setDisabled(false);
+			sequencetag->setDisabled(sequencetagstate);
+			iontypes->setDisabled(false);
+			searchedsequenceline->setDisabled(false);
+			searchedsequencebutton->setDisabled(false);
+			searchedsequenceNtermmodif->setDisabled(false);
+			searchedsequenceCtermmodif->setDisabled(false);
+			searchedsequenceTmodif->setDisabled(true);
+			searchedsequenceformula->setDisabled(true);
+			break;
+		case cyclicpolyketide:
+			brickdatabaseline->setDisabled(false);
+			brickdatabasebutton->setDisabled(false);
+			maximumbricksincombinationbegin->setDisabled(denovostate);
+			maximumbricksincombinationmiddle->setDisabled(denovostate);
+			maximumbricksincombinationend->setDisabled(denovostate);
+			blindedges->setDisabled(denovostate);
+			maximumcumulativemass->setDisabled(denovostate);
+			modificationsline->setDisabled(true);
+			modificationsbutton->setDisabled(true);
+			cyclicnterminus->setDisabled(true);
+			cycliccterminus->setDisabled(true);
+			internalfragments->setDisabled(true);
+			enablescrambling->setDisabled(true);
+			regularblocksorder->setDisabled(false);
+			sequencetag->setDisabled((mode->currentIndex() == denovoengine) || (mode->currentIndex() == databasesearch) ? false : true);
+			iontypes->setDisabled(false);
+			searchedsequenceline->setDisabled(false);
+			searchedsequencebutton->setDisabled(false);
+			searchedsequenceNtermmodif->setDisabled(true);
+			searchedsequenceCtermmodif->setDisabled(true);
+			searchedsequenceTmodif->setDisabled(true);
+			searchedsequenceformula->setDisabled(true);
+			break;
+		case other:
+			brickdatabaseline->setDisabled(true);
+			brickdatabasebutton->setDisabled(true);
+			maximumbricksincombinationbegin->setDisabled(true);
+			maximumbricksincombinationmiddle->setDisabled(true);
+			maximumbricksincombinationend->setDisabled(true);
+			blindedges->setDisabled(true);
+			maximumcumulativemass->setDisabled(true);
+			modificationsline->setDisabled(true);
+			modificationsbutton->setDisabled(true);
+			cyclicnterminus->setDisabled(true);
+			cycliccterminus->setDisabled(true);
+			internalfragments->setDisabled(true);
+			enablescrambling->setDisabled(true);
+			regularblocksorder->setDisabled(true);
+			sequencetag->setDisabled(true);
+			iontypes->setDisabled(true);
+			searchedsequenceline->setDisabled(true);
+			searchedsequencebutton->setDisabled(true);
+			searchedsequenceNtermmodif->setDisabled(true);
+			searchedsequenceCtermmodif->setDisabled(true);
+			searchedsequenceTmodif->setDisabled(true);
+			searchedsequenceformula->setDisabled(false);
+			break;
+		default:
+			break;
 	}
 }
 
 
 void cParametersWidget::updateSettingsWhenModeChanged(int index) {
 
-	switch ((eModeType)index)
-	{
-	case denovoengine:
-		peptidetype->setDisabled(false);
-		scannumber->setDisabled(false);
-		precursormass->setDisabled(false);
-		precursoradduct->setDisabled(false);
-		precursorcharge->setDisabled(false);
-		precursormasserrortolerance->setDisabled(false);
-		fwhm->setDisabled(false);
-		brickdatabaseline->setDisabled(false);
-		brickdatabasebutton->setDisabled(false);
-		maximumbricksincombinationbegin->setDisabled(false);
-		maximumbricksincombinationmiddle->setDisabled(false);
-		maximumbricksincombinationend->setDisabled(false);
-		maximumcumulativemass->setDisabled(false);
-		modificationsline->setDisabled(false);
-		modificationsbutton->setDisabled(false);
-		sequencedatabaseline->setDisabled(true);
-		sequencedatabasebutton->setDisabled(true);
-		blindedges->setDisabled(false);
-		similaritysearch->setDisabled(true);
-		maximumnumberofthreads->setDisabled(false);
-		scoretype->setDisabled(false);
-		hitsreported->setDisabled(false);
-		sequencetag->setDisabled(false);
-		iontypes->setDisabled(false);
-		neutrallosstypes->setDisabled(false);
-		maximumcombinedlosses->setDisabled(false);
-		//clearhitswithoutparent->setDisabled(false);
-		reportunmatchedtheoreticalpeaks->setDisabled(false);
-		generateisotopepattern->setDisabled(false);
-		minimumpatternsize->setDisabled(false);
-		minimumfeaturesize->setDisabled(true);
-		allionsmustbepresent->setDisabled(true);
-		searchedsequenceline->setDisabled(false);
-		searchedsequencebutton->setDisabled(false);
-
-		updateSettingsWhenPeptideTypeChanged(peptidetype->currentIndex());
-		break;
-	case singlecomparison:
-		peptidetype->setDisabled(false);
-		scannumber->setDisabled(true);
-		precursormass->setDisabled(false);
-		precursoradduct->setDisabled(false);
-		precursorcharge->setDisabled(false);
-		precursormasserrortolerance->setDisabled(false);
-		fwhm->setDisabled(false);
-		brickdatabaseline->setDisabled(false);
-		brickdatabasebutton->setDisabled(false);
-		maximumbricksincombinationbegin->setDisabled(true);
-		maximumbricksincombinationmiddle->setDisabled(true);
-		maximumbricksincombinationend->setDisabled(true);
-		maximumcumulativemass->setDisabled(true);
-		modificationsline->setDisabled(false);
-		modificationsbutton->setDisabled(false);
-		sequencedatabaseline->setDisabled(true);
-		sequencedatabasebutton->setDisabled(true);
-		blindedges->setDisabled(true);
-		similaritysearch->setDisabled(true);
-		maximumnumberofthreads->setDisabled(true);
-		scoretype->setDisabled(true);
-		hitsreported->setDisabled(true);
-		sequencetag->setDisabled(true);
-		iontypes->setDisabled(false);
-		neutrallosstypes->setDisabled(false);
-		maximumcombinedlosses->setDisabled(false);
-		//clearhitswithoutparent->setDisabled(false);
-		reportunmatchedtheoreticalpeaks->setDisabled(false);
-		generateisotopepattern->setDisabled(false);
-		minimumpatternsize->setDisabled(false);
-		minimumfeaturesize->setDisabled(true);
-		allionsmustbepresent->setDisabled(true);
-		searchedsequenceline->setDisabled(false);
-		searchedsequencebutton->setDisabled(false);
-
-		updateSettingsWhenPeptideTypeChanged(peptidetype->currentIndex());
-		break;
-	case databasesearch:
-		peptidetype->setDisabled(false);
-		scannumber->setDisabled(false);
-		precursormass->setDisabled(false);
-		precursoradduct->setDisabled(false);
-		precursorcharge->setDisabled(false);
-		precursormasserrortolerance->setDisabled(false);
-		fwhm->setDisabled(false);
-		brickdatabaseline->setDisabled(false);
-		brickdatabasebutton->setDisabled(false);
-		maximumbricksincombinationbegin->setDisabled(true);
-		maximumbricksincombinationmiddle->setDisabled(true);
-		maximumbricksincombinationend->setDisabled(true);
-		maximumcumulativemass->setDisabled(true);
-		modificationsline->setDisabled(false);
-		modificationsbutton->setDisabled(false);
-		blindedges->setDisabled(true);
-		similaritysearch->setDisabled(false);
-		sequencedatabaseline->setDisabled(false);
-		sequencedatabasebutton->setDisabled(false);
-		maximumnumberofthreads->setDisabled(false);
-		scoretype->setDisabled(false);
-		hitsreported->setDisabled(false);
-		sequencetag->setDisabled(false);
-		iontypes->setDisabled(false);
-		neutrallosstypes->setDisabled(false);
-		maximumcombinedlosses->setDisabled(false);
-		//clearhitswithoutparent->setDisabled(false);
-		reportunmatchedtheoreticalpeaks->setDisabled(false);
-		generateisotopepattern->setDisabled(false);
-		minimumpatternsize->setDisabled(false);
-		minimumfeaturesize->setDisabled(true);
-		allionsmustbepresent->setDisabled(true);
-		searchedsequenceline->setDisabled(false);
-		searchedsequencebutton->setDisabled(false);
-
-		updateSettingsWhenPeptideTypeChanged(peptidetype->currentIndex());
-		break;
-	case dereplication:
-		peptidetype->setDisabled(true);
-		scannumber->setDisabled(true);
-		precursormass->setDisabled(true);
-		precursoradduct->setDisabled(true);
-		precursorcharge->setDisabled(false);
-		precursormasserrortolerance->setDisabled(true);
-		fwhm->setDisabled(false);
-		brickdatabaseline->setDisabled(true);
-		brickdatabasebutton->setDisabled(true);
-		maximumbricksincombinationbegin->setDisabled(true);
-		maximumbricksincombinationmiddle->setDisabled(true);
-		maximumbricksincombinationend->setDisabled(true);
-		maximumcumulativemass->setDisabled(true);
-		modificationsline->setDisabled(true);
-		modificationsbutton->setDisabled(true);
-		blindedges->setDisabled(true);
-		similaritysearch->setDisabled(true);
-		sequencedatabaseline->setDisabled(false);
-		sequencedatabasebutton->setDisabled(false);
-		maximumnumberofthreads->setDisabled(true);
-		scoretype->setDisabled(true);
-		hitsreported->setDisabled(true);
-		sequencetag->setDisabled(true);
-		iontypes->setDisabled(false);
-		neutrallosstypes->setDisabled(false);
-		maximumcombinedlosses->setDisabled(false);
-		//clearhitswithoutparent->setDisabled(true);
-		reportunmatchedtheoreticalpeaks->setDisabled(false);
-		generateisotopepattern->setDisabled(false);
-		minimumpatternsize->setDisabled(false);
-		minimumfeaturesize->setDisabled(false);
-		allionsmustbepresent->setDisabled(false);
-		searchedsequenceline->setDisabled(true);
-		searchedsequencebutton->setDisabled(true);
-
-		resetFragmentIonTypes();
+	switch ((eModeType)index) {
+		case denovoengine:
+			peptidetype->setDisabled(false);
+			scannumber->setDisabled(false);
+			precursormass->setDisabled(false);
+			precursoradduct->setDisabled(false);
+			precursorcharge->setDisabled(false);
+			precursormasserrortolerance->setDisabled(false);
+			maximummz->setDisabled(true);
+			fwhm->setDisabled(false);
+			brickdatabaseline->setDisabled(false);
+			brickdatabasebutton->setDisabled(false);
+			maximumbricksincombinationbegin->setDisabled(false);
+			maximumbricksincombinationmiddle->setDisabled(false);
+			maximumbricksincombinationend->setDisabled(false);
+			blindedges->setDisabled(false);
+			maximumcumulativemass->setDisabled(false);
+			modificationsline->setDisabled(false);
+			modificationsbutton->setDisabled(false);
+			sequencedatabaseline->setDisabled(true);
+			sequencedatabasebutton->setDisabled(true);
+			similaritysearch->setDisabled(true);
+			maximumnumberofthreads->setDisabled(false);
+			scoretype->setDisabled(false);
+			hitsreported->setDisabled(false);
+			sequencetag->setDisabled(false);
+			iontypes->setDisabled(false);
+			neutrallosstypes->setDisabled(false);
+			maximumcombinedlosses->setDisabled(false);
+			//clearhitswithoutparent->setDisabled(false);
+			basicformulacheck->setDisabled(false);
+			advancedformulacheck->setDisabled(true);
+			noratiocheck->setDisabled(true);
+			mzdifftolerance->setDisabled(true);
+			intensitytolerance->setDisabled(true);
+			reportunmatchedtheoreticalpeaks->setDisabled(false);
+			generateisotopepattern->setDisabled(false);
+			minimumpatternsize->setDisabled(false);
+			minimumfeaturesize->setDisabled(true);
+			minimumiontypes->setDisabled(true);
+			searchedsequenceline->setDisabled(false);
+			searchedsequencebutton->setDisabled(false);
+
+			updateSettingsWhenPeptideTypeChanged(peptidetype->currentIndex());
+			break;
+		case singlecomparison:
+			peptidetype->setDisabled(false);
+			scannumber->setDisabled(true);
+			precursormass->setDisabled(false);
+			precursoradduct->setDisabled(false);
+			precursorcharge->setDisabled(false);
+			precursormasserrortolerance->setDisabled(false);
+			maximummz->setDisabled(true);
+			fwhm->setDisabled(false);
+			brickdatabaseline->setDisabled(false);
+			brickdatabasebutton->setDisabled(false);
+			maximumbricksincombinationbegin->setDisabled(true);
+			maximumbricksincombinationmiddle->setDisabled(true);
+			maximumbricksincombinationend->setDisabled(true);
+			blindedges->setDisabled(true);
+			maximumcumulativemass->setDisabled(true);
+			modificationsline->setDisabled(false);
+			modificationsbutton->setDisabled(false);
+			sequencedatabaseline->setDisabled(true);
+			sequencedatabasebutton->setDisabled(true);
+			similaritysearch->setDisabled(true);
+			maximumnumberofthreads->setDisabled(true);
+			scoretype->setDisabled(true);
+			hitsreported->setDisabled(true);
+			sequencetag->setDisabled(true);
+			iontypes->setDisabled(false);
+			neutrallosstypes->setDisabled(false);
+			maximumcombinedlosses->setDisabled(false);
+			//clearhitswithoutparent->setDisabled(false);
+			basicformulacheck->setDisabled(false);
+			advancedformulacheck->setDisabled(true);
+			noratiocheck->setDisabled(true);
+			mzdifftolerance->setDisabled(true);
+			intensitytolerance->setDisabled(true);
+			reportunmatchedtheoreticalpeaks->setDisabled(false);
+			generateisotopepattern->setDisabled(false);
+			minimumpatternsize->setDisabled(false);
+			minimumfeaturesize->setDisabled(true);
+			minimumiontypes->setDisabled(true);
+			searchedsequenceline->setDisabled(false);
+			searchedsequencebutton->setDisabled(false);
+
+			updateSettingsWhenPeptideTypeChanged(peptidetype->currentIndex());
+			break;
+		case databasesearch:
+			peptidetype->setDisabled(false);
+			scannumber->setDisabled(false);
+			precursormass->setDisabled(false);
+			precursoradduct->setDisabled(false);
+			precursorcharge->setDisabled(false);
+			precursormasserrortolerance->setDisabled(false);
+			maximummz->setDisabled(true);
+			fwhm->setDisabled(false);
+			brickdatabaseline->setDisabled(false);
+			brickdatabasebutton->setDisabled(false);
+			maximumbricksincombinationbegin->setDisabled(true);
+			maximumbricksincombinationmiddle->setDisabled(true);
+			maximumbricksincombinationend->setDisabled(true);
+			blindedges->setDisabled(true);
+			maximumcumulativemass->setDisabled(true);
+			modificationsline->setDisabled(false);
+			modificationsbutton->setDisabled(false);
+			similaritysearch->setDisabled(false);
+			sequencedatabaseline->setDisabled(false);
+			sequencedatabasebutton->setDisabled(false);
+			maximumnumberofthreads->setDisabled(false);
+			scoretype->setDisabled(false);
+			hitsreported->setDisabled(false);
+			sequencetag->setDisabled(false);
+			iontypes->setDisabled(false);
+			neutrallosstypes->setDisabled(false);
+			maximumcombinedlosses->setDisabled(false);
+			//clearhitswithoutparent->setDisabled(false);
+			basicformulacheck->setDisabled(false);
+			advancedformulacheck->setDisabled(true);
+			noratiocheck->setDisabled(true);
+			mzdifftolerance->setDisabled(true);
+			intensitytolerance->setDisabled(true);
+			reportunmatchedtheoreticalpeaks->setDisabled(false);
+			generateisotopepattern->setDisabled(false);
+			minimumpatternsize->setDisabled(false);
+			minimumfeaturesize->setDisabled(true);
+			minimumiontypes->setDisabled(true);
+			searchedsequenceline->setDisabled(false);
+			searchedsequencebutton->setDisabled(false);
+
+			updateSettingsWhenPeptideTypeChanged(peptidetype->currentIndex());
+			break;
+		case dereplication:
+			peptidetype->setDisabled(true);
+			scannumber->setDisabled(true);
+			precursormass->setDisabled(true);
+			precursoradduct->setDisabled(true);
+			precursorcharge->setDisabled(false);
+			precursormasserrortolerance->setDisabled(true);
+			maximummz->setDisabled(false);
+			fwhm->setDisabled(false);
+			brickdatabaseline->setDisabled(true);
+			brickdatabasebutton->setDisabled(true);
+			maximumbricksincombinationbegin->setDisabled(true);
+			maximumbricksincombinationmiddle->setDisabled(true);
+			maximumbricksincombinationend->setDisabled(true);
+			blindedges->setDisabled(true);
+			maximumcumulativemass->setDisabled(true);
+			modificationsline->setDisabled(true);
+			modificationsbutton->setDisabled(true);
+			similaritysearch->setDisabled(true);
+			sequencedatabaseline->setDisabled(false);
+			sequencedatabasebutton->setDisabled(false);
+			maximumnumberofthreads->setDisabled(true);
+			scoretype->setDisabled(true);
+			hitsreported->setDisabled(true);
+			sequencetag->setDisabled(true);
+			iontypes->setDisabled(false);
+			neutrallosstypes->setDisabled(false);
+			maximumcombinedlosses->setDisabled(false);
+			//clearhitswithoutparent->setDisabled(true);
+			basicformulacheck->setDisabled(false);
+			advancedformulacheck->setDisabled(true);
+			noratiocheck->setDisabled(true);
+			mzdifftolerance->setDisabled(false);
+			intensitytolerance->setDisabled(false);
+			reportunmatchedtheoreticalpeaks->setDisabled(false);
+			generateisotopepattern->setDisabled(false);
+			minimumpatternsize->setDisabled(false);
+			minimumfeaturesize->setDisabled(false);
+			minimumiontypes->setDisabled(false);
+			searchedsequenceline->setDisabled(true);
+			searchedsequencebutton->setDisabled(true);
+
+			if ((oldmodetype == denovoengine) || (oldmodetype == singlecomparison) || (oldmodetype == databasesearch)) {
+				resetFragmentIonTypes();
+			}
 		
-		modificationsline->setDisabled(true);
-		modificationsbutton->setDisabled(true);
-		cyclicnterminus->setDisabled(true);
-		cycliccterminus->setDisabled(true);
-		internalfragments->setDisabled(true);
-		enablescrambling->setDisabled(true);
-		regularblocksorder->setDisabled(true);
-		searchedsequenceNtermmodif->setDisabled(true);
-		searchedsequenceCtermmodif->setDisabled(true);
-		searchedsequenceTmodif->setDisabled(true);
-		break;
-	default:
-		break;
+			brickdatabaseline->setDisabled(true);
+			brickdatabasebutton->setDisabled(true);
+			modificationsline->setDisabled(true);
+			modificationsbutton->setDisabled(true);
+			cyclicnterminus->setDisabled(true);
+			cycliccterminus->setDisabled(true);
+			internalfragments->setDisabled(true);
+			enablescrambling->setDisabled(true);
+			regularblocksorder->setDisabled(true);
+			sequencetag->setDisabled(true);
+			iontypes->setDisabled(false);
+			searchedsequenceNtermmodif->setDisabled(true);
+			searchedsequenceCtermmodif->setDisabled(true);
+			searchedsequenceTmodif->setDisabled(true);
+			searchedsequenceformula->setDisabled(true);
+			break;
+		case compoundsearch:
+			peptidetype->setDisabled(true);
+			scannumber->setDisabled(true);
+			precursormass->setDisabled(true);
+			precursoradduct->setDisabled(true);
+			precursorcharge->setDisabled(false);
+			precursormasserrortolerance->setDisabled(true);
+			maximummz->setDisabled(false);
+			fwhm->setDisabled(false);
+			brickdatabaseline->setDisabled(true);
+			brickdatabasebutton->setDisabled(true);
+			maximumbricksincombinationbegin->setDisabled(true);
+			maximumbricksincombinationmiddle->setDisabled(true);
+			maximumbricksincombinationend->setDisabled(true);
+			blindedges->setDisabled(true);
+			maximumcumulativemass->setDisabled(true);
+			modificationsline->setDisabled(true);
+			modificationsbutton->setDisabled(true);
+			similaritysearch->setDisabled(true);
+			sequencedatabaseline->setDisabled(true);
+			sequencedatabasebutton->setDisabled(true);
+			maximumnumberofthreads->setDisabled(true);
+			scoretype->setDisabled(true);
+			hitsreported->setDisabled(true);
+			sequencetag->setDisabled(true);
+			iontypes->setDisabled(false);
+			neutrallosstypes->setDisabled(false);
+			maximumcombinedlosses->setDisabled(false);
+			//clearhitswithoutparent->setDisabled(true);
+			basicformulacheck->setDisabled(false);
+			advancedformulacheck->setDisabled(false);
+			noratiocheck->setDisabled(false);
+			mzdifftolerance->setDisabled(false);
+			intensitytolerance->setDisabled(false);
+			reportunmatchedtheoreticalpeaks->setDisabled(false);
+			generateisotopepattern->setDisabled(false);
+			minimumpatternsize->setDisabled(false);
+			minimumfeaturesize->setDisabled(false);
+			minimumiontypes->setDisabled(false);
+			searchedsequenceline->setDisabled(true);
+			searchedsequencebutton->setDisabled(true);
+
+			if ((oldmodetype == denovoengine) || (oldmodetype == singlecomparison) || (oldmodetype == databasesearch)) {
+				resetFragmentIonTypes();
+			}
+
+			brickdatabaseline->setDisabled(true);
+			brickdatabasebutton->setDisabled(true);
+			modificationsline->setDisabled(true);
+			modificationsbutton->setDisabled(true);
+			cyclicnterminus->setDisabled(true);
+			cycliccterminus->setDisabled(true);
+			internalfragments->setDisabled(true);
+			enablescrambling->setDisabled(true);
+			regularblocksorder->setDisabled(true);
+			sequencetag->setDisabled(true);
+			iontypes->setDisabled(false);
+			searchedsequenceNtermmodif->setDisabled(true);
+			searchedsequenceCtermmodif->setDisabled(true);
+			searchedsequenceTmodif->setDisabled(true);
+			searchedsequenceformula->setDisabled(true);
+			break;
+		default:
+			break;
 	}
 
 	oldmodetype = (eModeType)mode->currentIndex();
@@ -1596,83 +1972,83 @@ void cParametersWidget::resetFragmentIonTypes() {
 	iontypes->getList()->clear();
 	eFragmentIonType start, end;
 	
-	if ((eModeType)mode->currentIndex() == dereplication) {
+	if (((eModeType)mode->currentIndex() == dereplication) || ((eModeType)mode->currentIndex() == compoundsearch)) {
 		start = ms_Hplus;
 		end = ms_MGa4H;
 	}
 	else {
 		switch ((ePeptideType)peptidetype->currentIndex()) {
-		case linear:
-		case branched:
-			start = a_ion;
-			end = z_ion;
-			break;
-		case cyclic:
-			start = a_ion;
-			end = c_ion;
-			break;
-		case branchcyclic:
-			start = a_ion;
-			end = z_ion;
-			break;
-		case linearpolyketide:
-			start = l1h_ion;
-			end = r2oh_ion;
-			break;
-		case cyclicpolyketide:
-			start = l1h_ion; // l0h_ion;
-			end = l2h_ion;
-			break;
-		case other:
-			break;
-		default:
-			break;
-		}
-	}
-
-	for (int i = (int)start; i <= (int)end; i++) {
-
-		iontypes->getList()->addItem(tr(parameters.iondefinitions[(eFragmentIonType)i].name.c_str()));
-
-		if ((eModeType)mode->currentIndex() == dereplication) {
-			if ((eFragmentIonType)i == ms_Hplus) {
-				iontypes->getList()->item(i-start)->setSelected(true);
-			}
-		}
-		else {
-			switch ((ePeptideType)peptidetype->currentIndex()) {
 			case linear:
 			case branched:
-				if (((eFragmentIonType)i == b_ion) || ((eFragmentIonType)i == y_ion)) {
-					iontypes->getList()->item(i-start)->setSelected(true);
-				}
+				start = a_ion;
+				end = z_ion;
 				break;
 			case cyclic:
-				if ((eFragmentIonType)i == b_ion) {
-					iontypes->getList()->item(i-start)->setSelected(true);
-				}
+				start = a_ion;
+				end = c_ion;
 				break;
 			case branchcyclic:
-				if (((eFragmentIonType)i == b_ion) || ((eFragmentIonType)i == y_ion)) {
-					iontypes->getList()->item(i-start)->setSelected(true);
-				}
+				start = a_ion;
+				end = z_ion;
 				break;
 			case linearpolyketide:
-				if (((eFragmentIonType)i == l1h_ion) || ((eFragmentIonType)i == l2h_ion) || ((eFragmentIonType)i == r1h_ion) || ((eFragmentIonType)i == r2h_ion) ||
-					((eFragmentIonType)i == l1oh_ion) || ((eFragmentIonType)i == l2oh_ion) || ((eFragmentIonType)i == r1oh_ion) || ((eFragmentIonType)i == r2oh_ion)
-					) {
-					iontypes->getList()->item(i-start)->setSelected(true);
-				}
+				start = l1h_ion;
+				end = r2oh_ion;
 				break;
 			case cyclicpolyketide:
-				if (/*((eFragmentIonType)i == l0h_ion) ||*/ ((eFragmentIonType)i == l1h_ion) || ((eFragmentIonType)i == l2h_ion)) {
-					iontypes->getList()->item(i-start)->setSelected(true);
-				}
+				start = l1h_ion; // l0h_ion;
+				end = l2h_ion;
 				break;
 			case other:
-				break;
+				return;
 			default:
 				break;
+		}
+	}
+
+	for (int i = (int)start; i <= (int)end; i++) {
+
+		iontypes->getList()->addItem(tr(parameters.iondefinitions[(eFragmentIonType)i].name.c_str()));
+
+		if (((eModeType)mode->currentIndex() == dereplication) || ((eModeType)mode->currentIndex() == compoundsearch)) {
+			if ((eFragmentIonType)i == ms_Hplus) {
+				iontypes->getList()->item(i-start)->setSelected(true);
+			}
+		}
+		else {
+			switch ((ePeptideType)peptidetype->currentIndex()) {
+				case linear:
+				case branched:
+					if (((eFragmentIonType)i == b_ion) || ((eFragmentIonType)i == y_ion)) {
+						iontypes->getList()->item(i-start)->setSelected(true);
+					}
+					break;
+				case cyclic:
+					if ((eFragmentIonType)i == b_ion) {
+						iontypes->getList()->item(i-start)->setSelected(true);
+					}
+					break;
+				case branchcyclic:
+					if (((eFragmentIonType)i == b_ion) || ((eFragmentIonType)i == y_ion)) {
+						iontypes->getList()->item(i-start)->setSelected(true);
+					}
+					break;
+				case linearpolyketide:
+					if (((eFragmentIonType)i == l1h_ion) || ((eFragmentIonType)i == l2h_ion) || ((eFragmentIonType)i == r1h_ion) || ((eFragmentIonType)i == r2h_ion) ||
+						((eFragmentIonType)i == l1oh_ion) || ((eFragmentIonType)i == l2oh_ion) || ((eFragmentIonType)i == r1oh_ion) || ((eFragmentIonType)i == r2oh_ion)
+						) {
+						iontypes->getList()->item(i-start)->setSelected(true);
+					}
+					break;
+				case cyclicpolyketide:
+					if (/*((eFragmentIonType)i == l0h_ion) ||*/ ((eFragmentIonType)i == l1h_ion) || ((eFragmentIonType)i == l2h_ion)) {
+						iontypes->getList()->item(i-start)->setSelected(true);
+					}
+					break;
+				case other:
+					break;
+				default:
+					break;
 			}
 		}
 
diff --git a/CycloBranch/gui/cParametersWidget.h b/CycloBranch/gui/cParametersWidget.h
index 09c31da..8dcabc8 100644
--- a/CycloBranch/gui/cParametersWidget.h
+++ b/CycloBranch/gui/cParametersWidget.h
@@ -162,8 +162,11 @@ class cParametersWidget : public QWidget
 	QDoubleSpinBox* minimumrelativeintensitythreshold;
 	QLabel* minimumabsoluteintensitythresholdlabel;
 	QSpinBox* minimumabsoluteintensitythreshold;
-	QLabel* minimummzlabel;
+	QLabel* mzratiolabel;
 	QDoubleSpinBox* minimummz;
+	QDoubleSpinBox* maximummz;
+	QHBoxLayout* mzratiolayout;
+	QWidget* mzratiowidget;
 	QLabel* fwhmlabel;
 	QDoubleSpinBox* fwhm;
 
@@ -233,8 +236,18 @@ class cParametersWidget : public QWidget
 	QSpinBox* minimumpatternsize;
 	QLabel* minimumfeaturesizelabel;
 	QSpinBox* minimumfeaturesize;
-	QLabel* allionsmustbepresentlabel;
-	QCheckBox* allionsmustbepresent;
+	QLabel* minimumiontypeslabel;
+	QSpinBox* minimumiontypes;
+	QLabel* basicformulachecklabel;
+	QCheckBox* basicformulacheck;
+	QLabel* advancedformulachecklabel;
+	QCheckBox* advancedformulacheck;
+	QLabel* noratiochecklabel;
+	QCheckBox* noratiocheck;
+	QLabel* mzdifftolerancelabel;
+	QDoubleSpinBox* mzdifftolerance;
+	QLabel* intensitytolerancelabel;
+	QDoubleSpinBox* intensitytolerance;
 
 	QGroupBox* searchedsequencegroupbox;
 	QGridLayout* searchedsequencegridlayout;
@@ -243,19 +256,22 @@ class cParametersWidget : public QWidget
 	QPushButton* searchedsequencebutton;
 	QHBoxLayout* searchedsequencelayout;
 	QWidget* searchedsequencewidget;
-	QLabel* searchedsequenceNtermmodiflabel;
+	QLabel* searchedsequencemodiflabel;
 	QLineEdit* searchedsequenceNtermmodif;
-	QLabel* searchedsequenceCtermmodiflabel;
 	QLineEdit* searchedsequenceCtermmodif;
-	QLabel* searchedsequenceTmodiflabel;
 	QLineEdit* searchedsequenceTmodif;
+	QHBoxLayout* searchedsequencemodiflayout;
+	QWidget* searchedsequencemodifwidget;
+	QLabel* searchedsequenceformulalabel;
+	QLineEdit* searchedsequenceformula;
 
 	QString lastdirloadsettings;
 	QString lastdirsavesettings;
-	QString lastdirselectpeaklist;
-	QString lastdirselectbricksdatabase;
-	QString lastdirselectmodifications;
-	QString lastdirselectsequencedatabase;
+
+	QString defaultdirselectpeaklist;
+	QString defaultdirselectbricksdatabase;
+	QString defaultdirselectmodifications;
+	QString defaultdirselectsequencedatabase;
 
 
 protected:
diff --git a/CycloBranch/gui/cSequenceDatabaseProxyModel.cpp b/CycloBranch/gui/cSequenceDatabaseProxyModel.cpp
index 8965a8f..32f1477 100644
--- a/CycloBranch/gui/cSequenceDatabaseProxyModel.cpp
+++ b/CycloBranch/gui/cSequenceDatabaseProxyModel.cpp
@@ -6,9 +6,14 @@ cSequenceDatabaseProxyModel::cSequenceDatabaseProxyModel(QObject *parent) : QSor
 }
 
 
-void cSequenceDatabaseProxyModel::initialize(QComboBox* rowsfiltercombobox, QComboBox* rowsfiltercomparatorcombobox) {
-	this->rowsfiltercombobox = rowsfiltercombobox;
-	this->rowsfiltercomparatorcombobox = rowsfiltercomparatorcombobox;
+void cSequenceDatabaseProxyModel::initialize(QComboBox* rowsfilteroperator, QComboBox* rowsfiltercombobox1, QComboBox* rowsfiltercomparatorcombobox1, QLineEdit* rowsfilterline1, QComboBox* rowsfiltercombobox2, QComboBox* rowsfiltercomparatorcombobox2, QLineEdit* rowsfilterline2) {
+	filteroperator = rowsfilteroperator;
+	filtercombobox1 = rowsfiltercombobox1;
+	filtercomparatorcombobox1 = rowsfiltercomparatorcombobox1;
+	filterline1 = rowsfilterline1;
+	filtercombobox2 = rowsfiltercombobox2;
+	filtercomparatorcombobox2 = rowsfiltercomparatorcombobox2;
+	filterline2 = rowsfilterline2;
 }
 
 
@@ -18,162 +23,71 @@ void cSequenceDatabaseProxyModel::setWholeWord(bool wholeword) {
 
 
 bool cSequenceDatabaseProxyModel::filterAcceptsRow(int sourceRow, const QModelIndex &sourceParent) const {
-	if (filterRegExp().isEmpty()) {
+	if (filterline1->text().isEmpty() && filterline2->text().isEmpty()) {
 		return true;
 	}
 
-	int col = rowsfiltercombobox->currentIndex() + 1;
+	int col1 = filtercombobox1->currentIndex() + 1;
+	int col2 = filtercombobox2->currentIndex() + 1;
 
-	if (col == 1) {
+	bool result1 = false;
+	bool result2 = false;
 
-		QString qstr = getStringFromPeptideType((ePeptideType)sourceModel()->data(sourceModel()->index(sourceRow, col, sourceParent)).toInt()).c_str();
-
-		switch (rowsfiltercomparatorcombobox->currentIndex()) {
-		case 0:
-			if (wholeword) {
-				if (qstr.compare(filterRegExp().pattern(), filterCaseSensitivity()) == 0) {
-					return true;
-				}
-			}
-			else {
-				if (qstr.contains(filterRegExp())) {
-					return true;
-				}
-			}
-			break;
-		case 1:
-			if (qstr.compare(filterRegExp().pattern(), filterCaseSensitivity()) < 0) {
-				return true;
-			}
-			break;
-		case 2:
-			if (qstr.compare(filterRegExp().pattern(), filterCaseSensitivity()) <= 0) {
-				return true;
+	if (!filterline1->text().isEmpty()) {
+		if (col1 == 1) {
+			QString qstr = getStringFromPeptideType((ePeptideType)sourceModel()->data(sourceModel()->index(sourceRow, col1, sourceParent)).toInt()).c_str();
+			result1 = proxyModelCheckString(sourceModel(), filtercomparatorcombobox1->currentIndex(), sourceRow, col1, qstr, filterline1->text(), sourceParent, wholeword, filterCaseSensitivity());
+		}
+		else {
+			if (sourceModel()->data(sourceModel()->index(sourceRow, col1, sourceParent)).type() == QVariant::ByteArray) {
+				result1 = proxyModelCheckDouble(sourceModel(), filtercomparatorcombobox1->currentIndex(), sourceRow, col1, filterline1->text(), sourceParent);
 			}
-			break;
-		case 3:
-			if (qstr.compare(filterRegExp().pattern(), filterCaseSensitivity()) > 0) {
-				return true;
+
+			if (sourceModel()->data(sourceModel()->index(sourceRow, col1, sourceParent)).type() == QVariant::String) {
+				QString qstr = sourceModel()->data(sourceModel()->index(sourceRow, col1, sourceParent)).toString();
+				result1 = proxyModelCheckString(sourceModel(), filtercomparatorcombobox1->currentIndex(), sourceRow, col1, qstr, filterline1->text(), sourceParent, wholeword, filterCaseSensitivity());
 			}
-			break;
-		case 4:
-			if (qstr.compare(filterRegExp().pattern(), filterCaseSensitivity()) >= 0) {
-				return true;
+
+			if (sourceModel()->data(sourceModel()->index(sourceRow, col1, sourceParent)).type() == QVariant::Int) {
+				result1 = proxyModelCheckInt(sourceModel(), filtercomparatorcombobox1->currentIndex(), sourceRow, col1, filterline1->text(), sourceParent);
 			}
-			break;
-		default:
-			break;
 		}
-
 	}
-	else {
-
-		if (sourceModel()->data(sourceModel()->index(sourceRow, col, sourceParent)).type() == QVariant::ByteArray) {
-			switch (rowsfiltercomparatorcombobox->currentIndex()) {
-			case 0:
-				if (sourceModel()->data(sourceModel()->index(sourceRow, col, sourceParent)).toDouble() == filterRegExp().pattern().toDouble()) {
-					return true;
-				}
-				break;
-			case 1:
-				if (sourceModel()->data(sourceModel()->index(sourceRow, col, sourceParent)).toDouble() < filterRegExp().pattern().toDouble()) {
-					return true;
-				}
-				break;
-			case 2:
-				if (sourceModel()->data(sourceModel()->index(sourceRow, col, sourceParent)).toDouble() <= filterRegExp().pattern().toDouble()) {
-					return true;
-				}
-				break;
-			case 3:
-				if (sourceModel()->data(sourceModel()->index(sourceRow, col, sourceParent)).toDouble() > filterRegExp().pattern().toDouble()) {
-					return true;
-				}
-				break;
-			case 4:
-				if (sourceModel()->data(sourceModel()->index(sourceRow, col, sourceParent)).toDouble() >= filterRegExp().pattern().toDouble()) {
-					return true;
-				}
-				break;
-			default:
-				break;
-			}
+
+	if (!filterline2->text().isEmpty()) {
+		if (col2 == 1) {
+			QString qstr = getStringFromPeptideType((ePeptideType)sourceModel()->data(sourceModel()->index(sourceRow, col2, sourceParent)).toInt()).c_str();
+			result2 = proxyModelCheckString(sourceModel(), filtercomparatorcombobox2->currentIndex(), sourceRow, col2, qstr, filterline2->text(), sourceParent, wholeword, filterCaseSensitivity());
 		}
+		else {
+			if (sourceModel()->data(sourceModel()->index(sourceRow, col2, sourceParent)).type() == QVariant::ByteArray) {
+				result2 = proxyModelCheckDouble(sourceModel(), filtercomparatorcombobox2->currentIndex(), sourceRow, col2, filterline2->text(), sourceParent);
+			}
 
-		if (sourceModel()->data(sourceModel()->index(sourceRow, col, sourceParent)).type() == QVariant::String) {
-			switch (rowsfiltercomparatorcombobox->currentIndex()) {
-			case 0:
-				if (wholeword) {
-					if (sourceModel()->data(sourceModel()->index(sourceRow, col, sourceParent)).toString().compare(filterRegExp().pattern(), filterCaseSensitivity()) == 0) {
-						return true;
-					}
-				}
-				else {
-					if (sourceModel()->data(sourceModel()->index(sourceRow, col, sourceParent)).toString().contains(filterRegExp())) {
-						return true;
-					}
-				}
-				break;
-			case 1:
-				if (sourceModel()->data(sourceModel()->index(sourceRow, col, sourceParent)).toString().compare(filterRegExp().pattern(), filterCaseSensitivity()) < 0) {
-					return true;
-				}
-				break;
-			case 2:
-				if (sourceModel()->data(sourceModel()->index(sourceRow, col, sourceParent)).toString().compare(filterRegExp().pattern(), filterCaseSensitivity()) <= 0) {
-					return true;
-				}
-				break;
-			case 3:
-				if (sourceModel()->data(sourceModel()->index(sourceRow, col, sourceParent)).toString().compare(filterRegExp().pattern(), filterCaseSensitivity()) > 0) {
-					return true;
-				}
-				break;
-			case 4:
-				if (sourceModel()->data(sourceModel()->index(sourceRow, col, sourceParent)).toString().compare(filterRegExp().pattern(), filterCaseSensitivity()) >= 0) {
-					return true;
-				}
-				break;
-			default:
-				break;
+			if (sourceModel()->data(sourceModel()->index(sourceRow, col2, sourceParent)).type() == QVariant::String) {
+				QString qstr = sourceModel()->data(sourceModel()->index(sourceRow, col2, sourceParent)).toString();
+				result2 = proxyModelCheckString(sourceModel(), filtercomparatorcombobox2->currentIndex(), sourceRow, col2, qstr, filterline2->text(), sourceParent, wholeword, filterCaseSensitivity());
 			}
-		}
 
-		if (sourceModel()->data(sourceModel()->index(sourceRow, col, sourceParent)).type() == QVariant::Int) {
-			switch (rowsfiltercomparatorcombobox->currentIndex()) {
-			case 0:
-				if (sourceModel()->data(sourceModel()->index(sourceRow, col, sourceParent)).toInt() == filterRegExp().pattern().toInt()) {
-					return true;
-				}
-				break;
-			case 1:
-				if (sourceModel()->data(sourceModel()->index(sourceRow, col, sourceParent)).toInt() < filterRegExp().pattern().toInt()) {
-					return true;
-				}
-				break;
-			case 2:
-				if (sourceModel()->data(sourceModel()->index(sourceRow, col, sourceParent)).toInt() <= filterRegExp().pattern().toInt()) {
-					return true;
-				}
-				break;
-			case 3:
-				if (sourceModel()->data(sourceModel()->index(sourceRow, col, sourceParent)).toInt() > filterRegExp().pattern().toInt()) {
-					return true;
-				}
-				break;
-			case 4:
-				if (sourceModel()->data(sourceModel()->index(sourceRow, col, sourceParent)).toInt() >= filterRegExp().pattern().toInt()) {
-					return true;
-				}
-				break;
-			default:
-				break;
+			if (sourceModel()->data(sourceModel()->index(sourceRow, col2, sourceParent)).type() == QVariant::Int) {
+				result2 = proxyModelCheckInt(sourceModel(), filtercomparatorcombobox2->currentIndex(), sourceRow, col2, filterline2->text(), sourceParent);
 			}
 		}
+	}
+
+	if (!filterline1->text().isEmpty() && filterline2->text().isEmpty()) {
+		return result1;
+	}
+
+	if (filterline1->text().isEmpty() && !filterline2->text().isEmpty()) {
+		return result2;
+	}
 
+	if (filteroperator->currentIndex() == 0) {
+		return result1 || result2;
 	}
 
-	return false;
+	return result1 && result2;
 }
 
 
diff --git a/CycloBranch/gui/cSequenceDatabaseProxyModel.h b/CycloBranch/gui/cSequenceDatabaseProxyModel.h
index 46067cd..bd11a88 100644
--- a/CycloBranch/gui/cSequenceDatabaseProxyModel.h
+++ b/CycloBranch/gui/cSequenceDatabaseProxyModel.h
@@ -9,9 +9,10 @@
 
 #include <QString>
 #include <QVariant>
-#include <QSortFilterProxyModel>
 #include <QComboBox>
-#include "core/cFragmentIons.h"
+#include <QSortFilterProxyModel>
+#include <QLineEdit>
+#include "core/utilities.h"
 
 
 /**
@@ -23,8 +24,13 @@ class cSequenceDatabaseProxyModel : public QSortFilterProxyModel {
 
 private:
 
-	QComboBox* rowsfiltercombobox;
-	QComboBox* rowsfiltercomparatorcombobox;
+	QComboBox* filteroperator;
+	QComboBox* filtercombobox1;
+	QComboBox* filtercomparatorcombobox1;
+	QLineEdit* filterline1;
+	QComboBox* filtercombobox2;
+	QComboBox* filtercomparatorcombobox2;
+	QLineEdit* filterline2;
 	bool wholeword;
 
 public:
@@ -39,10 +45,15 @@ class cSequenceDatabaseProxyModel : public QSortFilterProxyModel {
 
 	/**
 		\brief Initialize the model.
-		\param rowsfiltercombobox reference to the combobox with selection of columns
-		\param rowsfiltercomparatorcombobox reference to the combobox with selection of comparator
+		\param rowsfilteroperator reference to the combobox with operator selection
+		\param rowsfiltercombobox1 reference to the combobox with selection of columns
+		\param rowsfiltercomparatorcombobox1 reference to the combobox with selection of comparator
+		\param rowsfilterline1 reference to a text field
+		\param rowsfiltercombobox2 reference to the combobox with selection of columns
+		\param rowsfiltercomparatorcombobox2 reference to the combobox with selection of comparator
+		\param rowsfilterline2 reference to a text field
 	*/
-	void initialize(QComboBox* rowsfiltercombobox, QComboBox* rowsfiltercomparatorcombobox);
+	void initialize(QComboBox* rowsfilteroperator, QComboBox* rowsfiltercombobox1, QComboBox* rowsfiltercomparatorcombobox1, QLineEdit* rowsfilterline1, QComboBox* rowsfiltercombobox2, QComboBox* rowsfiltercomparatorcombobox2, QLineEdit* rowsfilterline2);
 
 
 	/**
diff --git a/CycloBranch/gui/cSequenceDatabaseWidget.cpp b/CycloBranch/gui/cSequenceDatabaseWidget.cpp
index 2b0bc5c..904d9de 100644
--- a/CycloBranch/gui/cSequenceDatabaseWidget.cpp
+++ b/CycloBranch/gui/cSequenceDatabaseWidget.cpp
@@ -32,22 +32,45 @@ cSequenceDatabaseWidget::cSequenceDatabaseWidget(QWidget* parent) {
 	menuEdit = new QMenu(tr("&Edit"), this);
 	menuHelp = new QMenu(tr("&Help"), this);
 
-	rowsfiltercombobox = new QComboBox();
-	rowsfiltercombobox->setToolTip("Column to be Searched");
-	rowsfiltercombobox->setSizeAdjustPolicy(QComboBox::AdjustToContents);
-
-	rowsfiltercomparatorcombobox = new QComboBox();
-	rowsfiltercomparatorcombobox->setToolTip("Type of Comparison");
-	rowsfiltercomparatorcombobox->addItem("=");
-	rowsfiltercomparatorcombobox->addItem("<");
-	rowsfiltercomparatorcombobox->addItem("<=");
-	rowsfiltercomparatorcombobox->addItem(">");
-	rowsfiltercomparatorcombobox->addItem(">=");
-	rowsfiltercomparatorcombobox->setSizeAdjustPolicy(QComboBox::AdjustToContents);
-
-	rowsfilterline = new QLineEdit();
-	rowsfilterline->setMinimumWidth(300);
-	rowsfilterline->setToolTip("Text to Find");
+	rowsfilteroperator = new QComboBox();
+	rowsfilteroperator->setToolTip("OR = any condition must be met; AND = all conditions must be met.");
+	rowsfilteroperator->addItem("OR");
+	rowsfilteroperator->addItem("AND");
+	rowsfilteroperator->setSizeAdjustPolicy(QComboBox::AdjustToContents);
+
+	rowsfiltercombobox1 = new QComboBox();
+	rowsfiltercombobox1->setToolTip("Column to be Searched");
+	rowsfiltercombobox1->setSizeAdjustPolicy(QComboBox::AdjustToContents);
+
+	rowsfiltercomparatorcombobox1 = new QComboBox();
+	rowsfiltercomparatorcombobox1->setToolTip("Type of Comparison");
+	rowsfiltercomparatorcombobox1->addItem("=");
+	rowsfiltercomparatorcombobox1->addItem("<");
+	rowsfiltercomparatorcombobox1->addItem("<=");
+	rowsfiltercomparatorcombobox1->addItem(">");
+	rowsfiltercomparatorcombobox1->addItem(">=");
+	rowsfiltercomparatorcombobox1->setSizeAdjustPolicy(QComboBox::AdjustToContents);
+
+	rowsfilterline1 = new QLineEdit();
+	rowsfilterline1->setMinimumWidth(150);
+	rowsfilterline1->setToolTip("Text to Find");
+
+	rowsfiltercombobox2 = new QComboBox();
+	rowsfiltercombobox2->setToolTip("Column to be Searched");
+	rowsfiltercombobox2->setSizeAdjustPolicy(QComboBox::AdjustToContents);
+
+	rowsfiltercomparatorcombobox2 = new QComboBox();
+	rowsfiltercomparatorcombobox2->setToolTip("Type of Comparison");
+	rowsfiltercomparatorcombobox2->addItem("=");
+	rowsfiltercomparatorcombobox2->addItem("<");
+	rowsfiltercomparatorcombobox2->addItem("<=");
+	rowsfiltercomparatorcombobox2->addItem(">");
+	rowsfiltercomparatorcombobox2->addItem(">=");
+	rowsfiltercomparatorcombobox2->setSizeAdjustPolicy(QComboBox::AdjustToContents);
+
+	rowsfilterline2 = new QLineEdit();
+	rowsfilterline2->setMinimumWidth(150);
+	rowsfilterline2->setToolTip("Text to Find");
 
 	rowsfiltercasesensitive = new QCheckBox();
 	rowsfiltercasesensitive->setToolTip("Case Sensitive");
@@ -65,11 +88,19 @@ cSequenceDatabaseWidget::cSequenceDatabaseWidget(QWidget* parent) {
 	rowsfilterclearbutton->setShortcut(QKeySequence(Qt::CTRL + Qt::Key_R));
 
 	rowsfilterhbox = new QHBoxLayout();
-	rowsfilterhbox->addWidget(rowsfiltercombobox);
+	rowsfilterhbox->addWidget(rowsfiltercombobox1);
 	rowsfilterhbox->addSpacing(10);
-	rowsfilterhbox->addWidget(rowsfiltercomparatorcombobox);
+	rowsfilterhbox->addWidget(rowsfiltercomparatorcombobox1);
 	rowsfilterhbox->addSpacing(10);
-	rowsfilterhbox->addWidget(rowsfilterline);
+	rowsfilterhbox->addWidget(rowsfilterline1);
+	rowsfilterhbox->addSpacing(10);
+	rowsfilterhbox->addWidget(rowsfilteroperator);
+	rowsfilterhbox->addSpacing(10);
+	rowsfilterhbox->addWidget(rowsfiltercombobox2);
+	rowsfilterhbox->addSpacing(10);
+	rowsfilterhbox->addWidget(rowsfiltercomparatorcombobox2);
+	rowsfilterhbox->addSpacing(10);
+	rowsfilterhbox->addWidget(rowsfilterline2);
 	rowsfilterhbox->addSpacing(10);
 	rowsfilterhbox->addWidget(rowsfiltercasesensitive);
 	rowsfilterhbox->addSpacing(10);
@@ -87,7 +118,7 @@ cSequenceDatabaseWidget::cSequenceDatabaseWidget(QWidget* parent) {
 	proxymodel = new cSequenceDatabaseProxyModel(this);
 	proxymodel->setSourceModel(databasemodel);
 	proxymodel->setDynamicSortFilter(false);
-	proxymodel->initialize(rowsfiltercombobox, rowsfiltercomparatorcombobox);
+	proxymodel->initialize(rowsfilteroperator, rowsfiltercombobox1, rowsfiltercomparatorcombobox1, rowsfilterline1, rowsfiltercombobox2, rowsfiltercomparatorcombobox2, rowsfilterline2);
 	database->setModel(proxymodel);
 	database->setSortingEnabled(true);
 
@@ -117,7 +148,7 @@ cSequenceDatabaseWidget::cSequenceDatabaseWidget(QWidget* parent) {
 	actionSaveDatabase->setShortcut(QKeySequence(Qt::CTRL + Qt::Key_S));
 	actionSaveDatabase->setToolTip("Save Database... (Ctrl + S)");
 	toolbarFile->addAction(actionSaveDatabase);
-	connect(actionSaveDatabase, SIGNAL(triggered()), this, SLOT(saveDatabase()));
+	connect(actionSaveDatabase, SIGNAL(triggered()), this, SLOT(saveDatabaseCheck()));
 
 	actionSaveDatabaseAs = new QAction(QIcon(":/images/icons/86.png"), tr("Save &Database As..."), this);
 	actionSaveDatabaseAs->setShortcut(QKeySequence(Qt::CTRL + Qt::Key_D));
@@ -170,6 +201,8 @@ cSequenceDatabaseWidget::cSequenceDatabaseWidget(QWidget* parent) {
 	actionHTMLDocumentation->setToolTip("Show HTML Documentation (F1)");
 	toolbarHelp->addAction(actionHTMLDocumentation);
 	connect(actionHTMLDocumentation, SIGNAL(triggered()), this, SLOT(showHTMLDocumentation()));
+
+	addToolBarBreak();
 	
 	toolbarFilter = addToolBar(tr("Filter"));
 	toolbarFilter->addWidget(rowsfilterwidget);
@@ -208,7 +241,7 @@ cSequenceDatabaseWidget::cSequenceDatabaseWidget(QWidget* parent) {
 
 	setCentralWidget(mainwidget);
 
-	resize(1280, 780);
+	resize(defaultwinsizex, defaultwinsizey);
 
 	databasefile = "";
 
@@ -231,9 +264,13 @@ cSequenceDatabaseWidget::~cSequenceDatabaseWidget() {
 	delete proxymodel;
 	delete database;
 
-	delete rowsfiltercombobox;
-	delete rowsfiltercomparatorcombobox;
-	delete rowsfilterline;
+	delete rowsfilteroperator;
+	delete rowsfiltercombobox1;
+	delete rowsfiltercomparatorcombobox1;
+	delete rowsfilterline1;
+	delete rowsfiltercombobox2;
+	delete rowsfiltercomparatorcombobox2;
+	delete rowsfilterline2;
 	delete rowsfiltercasesensitive;
 	delete rowsfilterwholeword;
 	delete rowsfilterbutton;
@@ -314,9 +351,11 @@ void cSequenceDatabaseWidget::resetHeader() {
 	databasemodel->setHorizontalHeaderItem(10, new QStandardItem("View"));
 	database->setItemDelegateForColumn(10, new cViewButtonDelegate());
 
-	rowsfiltercombobox->clear();
+	rowsfiltercombobox1->clear();
+	rowsfiltercombobox2->clear();
 	for (int i = 1; i < databasemodel->columnCount() - 1; i++) {
-		rowsfiltercombobox->addItem(databasemodel->horizontalHeaderItem(i)->text());
+		rowsfiltercombobox1->addItem(databasemodel->horizontalHeaderItem(i)->text());
+		rowsfiltercombobox2->addItem(databasemodel->horizontalHeaderItem(i)->text());
 	}
 
 	database->horizontalHeader()->setStretchLastSection(true);
@@ -378,26 +417,25 @@ bool cSequenceDatabaseWidget::checkSequence(int row) {
 
 	regex rx;
 	// [^\\[\\]]+ is used instead of .+ to prevent from a too complex regex error
-	switch ((ePeptideType)(databasemodel->item(row, 1)->data(Qt::DisplayRole).toInt()))
-	{
-	case linear:
-	case linearpolyketide:
-		rx = "^\\[[^\\[\\]]+\\](-\\[[^\\[\\]]+\\])*$";
-		break;
-	case cyclic:
-	case cyclicpolyketide:
-		rx = "^\\[[^\\[\\]]+\\](-\\[[^\\[\\]]+\\])+$";
-		break;
-	case branched:
-		rx = "^\\[[^\\[\\]]+\\](-\\[[^\\[\\]]+\\])*\\\\\\(\\[[^\\[\\]]+\\](-\\[[^\\[\\]]+\\])+\\\\\\)\\[[^\\[\\]]+\\](-\\[[^\\[\\]]+\\])*$";
-		break;
-	case branchcyclic:
-		rx = "(^(\\[[^\\[\\]]+\\](-\\[[^\\[\\]]+\\])*)?\\\\\\(\\[[^\\[\\]]+\\](-\\[[^\\[\\]]+\\])+\\\\\\)\\[[^\\[\\]]+\\](-\\[[^\\[\\]]+\\])*$|^\\[[^\\[\\]]+\\](-\\[[^\\[\\]]+\\])*\\\\\\(\\[[^\\[\\]]+\\](-\\[[^\\[\\]]+\\])+\\\\\\)(\\[[^\\[\\]]+\\](-\\[[^\\[\\]]+\\])*)?$)";
-		break;
-	case other:
-	default:
-		rx = ".*";
-		break;
+	switch ((ePeptideType)(databasemodel->item(row, 1)->data(Qt::DisplayRole).toInt())) {
+		case linear:
+		case linearpolyketide:
+			rx = "^\\[[^\\[\\]]+\\](-\\[[^\\[\\]]+\\])*$";
+			break;
+		case cyclic:
+		case cyclicpolyketide:
+			rx = "^\\[[^\\[\\]]+\\](-\\[[^\\[\\]]+\\])+$";
+			break;
+		case branched:
+			rx = "^\\[[^\\[\\]]+\\](-\\[[^\\[\\]]+\\])*\\\\\\(\\[[^\\[\\]]+\\](-\\[[^\\[\\]]+\\])+\\\\\\)\\[[^\\[\\]]+\\](-\\[[^\\[\\]]+\\])*$";
+			break;
+		case branchcyclic:
+			rx = "(^(\\[[^\\[\\]]+\\](-\\[[^\\[\\]]+\\])*)?\\\\\\(\\[[^\\[\\]]+\\](-\\[[^\\[\\]]+\\])+\\\\\\)\\[[^\\[\\]]+\\](-\\[[^\\[\\]]+\\])*$|^\\[[^\\[\\]]+\\](-\\[[^\\[\\]]+\\])*\\\\\\(\\[[^\\[\\]]+\\](-\\[[^\\[\\]]+\\])+\\\\\\)(\\[[^\\[\\]]+\\](-\\[[^\\[\\]]+\\])*)?$)";
+			break;
+		case other:
+		default:
+			rx = ".*";
+			break;
 	}
 
 	try {
@@ -453,13 +491,13 @@ void cSequenceDatabaseWidget::setDataModified(bool datamodified) {
 
 void cSequenceDatabaseWidget::keyPressEvent(QKeyEvent *event) {
 	if ((event->key() == Qt::Key_Enter) || (event->key() == Qt::Key_Return)) {
-		if (rowsfilterline->hasFocus()) {
+		if (rowsfilterline1->hasFocus() || rowsfilterline2->hasFocus()) {
 			filterRows();
 		}
     }
 
 	if ((event->modifiers() == Qt::ControlModifier) && (event->key() == Qt::Key_F)) {
-		rowsfilterline->setFocus();
+		rowsfilterline1->setFocus();
 	}
 
 	if ((event->modifiers() == Qt::ControlModifier) && (event->key() == Qt::Key_T)) {
@@ -733,6 +771,18 @@ bool cSequenceDatabaseWidget::saveDatabaseAs() {
 }
 
 
+void cSequenceDatabaseWidget::saveDatabaseCheck() {
+	QMessageBox::StandardButton reply;
+	reply = QMessageBox::question(this, appname, "Save changes ?", QMessageBox::Yes | QMessageBox::No);
+
+	if (reply == QMessageBox::No) {
+		return;
+	}
+
+	saveDatabase();
+}
+
+
 void cSequenceDatabaseWidget::addRow() {
 	resetFilter();
 
@@ -823,12 +873,13 @@ void cSequenceDatabaseWidget::filterRows() {
 	proxymodel->setWholeWord(rowsfilterwholeword->isChecked());
 	proxymodel->setFilterKeyColumn(-1);
 	proxymodel->setFilterCaseSensitivity(rowsfiltercasesensitive->isChecked()?Qt::CaseSensitive:Qt::CaseInsensitive);
-	proxymodel->setFilterFixedString(rowsfilterline->text());
+	proxymodel->setFilterFixedString("");
 }
 
 
 void cSequenceDatabaseWidget::resetFilter() {
-	rowsfilterline->setText("");
+	rowsfilterline1->setText("");
+	rowsfilterline2->setText("");
 
 	database->horizontalHeader()->setSortIndicator(-1, Qt::AscendingOrder);
 	proxymodel->sort(-1);
diff --git a/CycloBranch/gui/cSequenceDatabaseWidget.h b/CycloBranch/gui/cSequenceDatabaseWidget.h
index 75fee82..c76a1a3 100644
--- a/CycloBranch/gui/cSequenceDatabaseWidget.h
+++ b/CycloBranch/gui/cSequenceDatabaseWidget.h
@@ -105,9 +105,13 @@ class cSequenceDatabaseWidget : public QMainWindow
 	QToolBar* toolbarFilter;
 	QWidget* rowsfilterwidget;
 	QHBoxLayout* rowsfilterhbox;
-	QComboBox* rowsfiltercombobox;
-	QComboBox* rowsfiltercomparatorcombobox;
-	QLineEdit* rowsfilterline;
+	QComboBox* rowsfilteroperator;
+	QComboBox* rowsfiltercombobox1;
+	QComboBox* rowsfiltercomparatorcombobox1;
+	QLineEdit* rowsfilterline1;
+	QComboBox* rowsfiltercombobox2;
+	QComboBox* rowsfiltercomparatorcombobox2;
+	QLineEdit* rowsfilterline2;
 	QCheckBox* rowsfiltercasesensitive;
 	QCheckBox* rowsfilterwholeword;
 	QPushButton* rowsfilterbutton;
@@ -160,6 +164,8 @@ private slots:
 
 	bool saveDatabaseAs();
 
+	void saveDatabaseCheck();
+
 	void addRow();
 
 	void removeSelectedRows();
diff --git a/CycloBranch/gui/cSpectrumDetailWidget.cpp b/CycloBranch/gui/cSpectrumDetailWidget.cpp
index 7742899..5551561 100644
--- a/CycloBranch/gui/cSpectrumDetailWidget.cpp
+++ b/CycloBranch/gui/cSpectrumDetailWidget.cpp
@@ -32,6 +32,7 @@ cSpectrumDetailWidget::cSpectrumDetailWidget() {
 
 	rowid = 0;
 	preparedToShow = false;
+	localneutralosses.clear();
 	theoreticalspectrum = new cTheoreticalSpectrum();
 }
 
@@ -50,6 +51,7 @@ cSpectrumDetailWidget& cSpectrumDetailWidget::operator=(const cSpectrumDetailWid
 	profileintensity64precision = sd.profileintensity64precision;
 
 	preparedToShow = false;
+	localneutralosses = sd.localneutralosses;
 	theoreticalspectrum = new cTheoreticalSpectrum();
 
 	if (parameters && sd.theoreticalspectrum) {
@@ -116,38 +118,37 @@ string cSpectrumDetailWidget::getDetailsAsHTMLString() {
 				rname += " (" + to_string(parameters->searchedmodifications[theoreticalspectrum->getCandidate().getEndModifID()].massdifference) + " Da)";
 			}
 			
-			switch (parameters->peptidetype)
-			{
-			case linear:
-				s += "<br/><br/>";
-				s += "N-terminal Modification: " + lname + "<br/>";
-				s += "C-terminal Modification: " + rname + "<br/>";
-				break;
-			case cyclic:
-				s += "<br/>";
-				break;
-			case branched:
-				s += "<br/><br/>";
-				s += "N-terminal Modification: " + lname + "<br/>";
-				s += "Branch Modification: " + bname + "<br/>";
-				s += "C-terminal Modification: " + rname + "<br/>";
-				break;
-			case branchcyclic:
-				s += "<br/><br/>";
-				s += "Branch Modification: " + bname + "<br/>";
-				break;
-			case linearpolyketide:
-				s += "<br/><br/>";
-				s += "Left Modification: " + lname + "<br/>";
-				s += "Right Modification: " + rname + "<br/>";
-				break;
-			case cyclicpolyketide:
-				s += "<br/>";
-				break;
-			case other:
-				break;
-			default:
-				break;
+			switch (parameters->peptidetype) {
+				case linear:
+					s += "<br/><br/>";
+					s += "N-terminal Modification: " + lname + "<br/>";
+					s += "C-terminal Modification: " + rname + "<br/>";
+					break;
+				case cyclic:
+					s += "<br/>";
+					break;
+				case branched:
+					s += "<br/><br/>";
+					s += "N-terminal Modification: " + lname + "<br/>";
+					s += "Branch Modification: " + bname + "<br/>";
+					s += "C-terminal Modification: " + rname + "<br/>";
+					break;
+				case branchcyclic:
+					s += "<br/><br/>";
+					s += "Branch Modification: " + bname + "<br/>";
+					break;
+				case linearpolyketide:
+					s += "<br/><br/>";
+					s += "Left Modification: " + lname + "<br/>";
+					s += "Right Modification: " + rname + "<br/>";
+					break;
+				case cyclicpolyketide:
+					s += "<br/>";
+					break;
+				case other:
+					break;
+				default:
+					break;
 			}
 			
 			if ((int)theoreticalspectrum->getCandidate().getPathAsString().size() > 0) {
@@ -175,13 +176,14 @@ string cSpectrumDetailWidget::getPeaksTableAsHTMLString(bool unmatchedtheoretica
 	bool isred;
 	string tdwidth;
 	string desc;
+	QString celltext;
 	size_t pos;
 
 	if (theoreticalspectrum && parameters) {
 
 		s += "<table class=\"tablesorter\" cellpadding=\"0\" cellspacing=\"0\" border=\"1\" width=\"100%\"><thead><tr>";
 
-		if (parameters->mode == dereplication) {
+		if ((parameters->mode == dereplication) || (parameters->mode == compoundsearch)) {
 			if (parameters->generateisotopepattern) {
 				columncount = 12;
 			}
@@ -200,7 +202,7 @@ string cSpectrumDetailWidget::getPeaksTableAsHTMLString(bool unmatchedtheoretica
 
 		tdwidth = to_string(100/columncount);
 
-		if (parameters->mode == dereplication) {
+		if ((parameters->mode == dereplication) || (parameters->mode == compoundsearch)) {
 			if (parameters->generateisotopepattern) {
 				s += "<th width=\"" + tdwidth + "%\"><b>Pattern Type</b></th>";
 			}
@@ -223,7 +225,7 @@ string cSpectrumDetailWidget::getPeaksTableAsHTMLString(bool unmatchedtheoretica
 		s += "<th width=\"" + tdwidth + "%\"><b>Absolute Intensity</b></th>";
 		s += "<th width=\"" + tdwidth + "%\"><b>Error [ppm]</b></th>";
 
-		if (parameters->mode == dereplication) {
+		if ((parameters->mode == dereplication) || (parameters->mode == compoundsearch)) {
 			if (parameters->generateisotopepattern) {
 				s += "<th width=\"" + tdwidth + "%\"><b>Score</b></th>";
 				s += "<th width=\"" + tdwidth + "%\"><b>FDR</b></th>";
@@ -269,7 +271,7 @@ string cSpectrumDetailWidget::getPeaksTableAsHTMLString(bool unmatchedtheoretica
 
 			s += "<tr>";
 		
-			if (parameters->mode == dereplication) {
+			if ((parameters->mode == dereplication) || (parameters->mode == compoundsearch)) {
 				secondspace = (int)peak->description.find(' ', peak->description.find(' ') + 1);
 				s += printHTMLTableCell(peak->description.substr(0, secondspace), isred);
 			}
@@ -293,7 +295,7 @@ string cSpectrumDetailWidget::getPeaksTableAsHTMLString(bool unmatchedtheoretica
 				s += printHTMLTableCell(to_string(cropPrecisionToSixDecimals(peak->matchedrelativeintensity)), isred);
 				s += printHTMLTableCell(QVariant(cropDecimalsByteArray(peak->matchedabsoluteintensity)).toString().toStdString(), isred);
 				s += printHTMLTableCell(to_string(cropPrecisionToSixDecimals(peak->matchedppm)), isred);
-				if (parameters->mode == dereplication) {
+				if ((parameters->mode == dereplication) || (parameters->mode == compoundsearch)) {
 					if (parameters->generateisotopepattern) {
 						s += printHTMLTableCell(to_string(cropPrecisionToSixDecimals(theoreticalspectrum->getTargetPatternScore(peak->groupid))), isred);
 						s += printHTMLTableCell(to_string(cropPrecisionToSixDecimals(theoreticalspectrum->getTargetPatternFDR(peak->groupid))), isred);
@@ -302,14 +304,14 @@ string cSpectrumDetailWidget::getPeaksTableAsHTMLString(bool unmatchedtheoretica
 			}
 			else {
 				s += "<td></td><td></td><td></td><td></td>";
-				if (parameters->mode == dereplication) {
+				if ((parameters->mode == dereplication) || (parameters->mode == compoundsearch)) {
 					if (parameters->generateisotopepattern) {
 						s += "<td></td><td></td>";
 					}
 				}
 			}
 
-			if (parameters->mode == dereplication) {
+			if ((parameters->mode == dereplication) || (parameters->mode == compoundsearch)) {
 				s += printHTMLTableCell(peak->description.substr(peak->description.rfind('(') + 1, peak->description.rfind(')') - peak->description.rfind('(') - 1), isred);
 
 				langle = (int)peak->description.rfind("</a>");
@@ -320,7 +322,16 @@ string cSpectrumDetailWidget::getPeaksTableAsHTMLString(bool unmatchedtheoretica
 					tmp1 = (int)peak->description.find('<');
 					tmp2 = (int)peak->description.rfind("</a>");
 					tmp2 += 3;
-					s += printHTMLTableCell(peak->description.substr(tmp1, rangle - tmp1 + 1) + "view" + peak->description.substr(langle, tmp2 - langle + 1), isred);
+
+					celltext = peak->description.substr(tmp1, rangle - tmp1 + 1).c_str();
+					if (celltext.contains("https://www.ncbi.nlm.nih.gov/pccompound?term=")) {
+						celltext += "search";
+					}
+					else {
+						celltext += "view";
+					}
+					celltext += peak->description.substr(langle, tmp2 - langle + 1).c_str();
+					s += printHTMLTableCell(celltext.toStdString(), isred);
 				}
 				else {
 					s += printHTMLTableCell(peak->description.substr(secondspace + 1, peak->description.rfind('(') - secondspace - 2), isred);
@@ -368,7 +379,7 @@ string cSpectrumDetailWidget::getPeaksTableAsHTMLString(bool unmatchedtheoretica
 				s += printHTMLTableCell(to_string(cropPrecisionToSixDecimals(peak->relativeintensity)), false);
 				s += printHTMLTableCell(QVariant(cropDecimalsByteArray(peak->absoluteintensity)).toString().toStdString(), false);
 				s += "<td></td><td></td><td></td>";
-				if (parameters->mode == dereplication) {
+				if ((parameters->mode == dereplication) || (parameters->mode == compoundsearch)) {
 					s += "<td></td>";
 					if (parameters->generateisotopepattern) {
 						s += "<td></td><td></td>";
@@ -394,11 +405,12 @@ string cSpectrumDetailWidget::getPartialPeaksTableAsHTMLString(int id, bool expo
 	cPeak* peak;
 	bool isred;
 	string desc;
+	QString celltext;
 	size_t pos;
 
 	if (theoreticalspectrum && parameters) {
 
-		if (parameters->mode == dereplication) {
+		if ((parameters->mode == dereplication) || (parameters->mode == compoundsearch)) {
 			thpeaks = new cPeaksList();
 			for (int i = 0; i < (int)theoreticalspectrum->getTheoreticalPeaks()->size(); i++) {
 				peak = &((*(theoreticalspectrum->getTheoreticalPeaks()))[i]);
@@ -439,11 +451,14 @@ string cSpectrumDetailWidget::getPartialPeaksTableAsHTMLString(int id, bool expo
 			s += "<tr>";
 			s += printHTMLTableCell(to_string(id + 1), isred);
 		
-			if (parameters->mode == dereplication) {
+			if ((parameters->mode == dereplication) || (parameters->mode == compoundsearch)) {
 				if ((parameters->peaklistfileformat == mis) || (parameters->peaklistfileformat == imzML)) {
 					s += printHTMLTableCell(to_string(theoreticalspectrum->getExperimentalSpectrum().getCoordinateX()), isred);
 					s += printHTMLTableCell(to_string(theoreticalspectrum->getExperimentalSpectrum().getCoordinateY()), isred);
 				}
+				else {
+					s += printHTMLTableCell(to_string(cropPrecisionToSixDecimals(theoreticalspectrum->getExperimentalSpectrum().getRetentionTime())), isred);
+				}
 				secondspace = (int)peak->description.find(' ', peak->description.find(' ') + 1);
 				s += printHTMLTableCell(peak->description.substr(0, secondspace), isred);
 			}
@@ -452,7 +467,7 @@ string cSpectrumDetailWidget::getPartialPeaksTableAsHTMLString(int id, bool expo
 				s += printHTMLTableCell(to_string(theoreticalspectrum->getPathId() + 1), isred);
 			}
 
-			if (parameters->mode != dereplication) {
+			if ((parameters->mode == denovoengine) || (parameters->mode == singlecomparison) || (parameters->mode == databasesearch)) {
 				s += printHTMLTableCell(peak->description.substr(0, peak->description.find(':')), isred);
 			}
 		
@@ -467,7 +482,7 @@ string cSpectrumDetailWidget::getPartialPeaksTableAsHTMLString(int id, bool expo
 				s += printHTMLTableCell(to_string(cropPrecisionToSixDecimals(peak->matchedrelativeintensity)), isred);
 				s += printHTMLTableCell(QVariant(cropDecimalsByteArray(peak->matchedabsoluteintensity)).toString().toStdString(), isred);
 				s += printHTMLTableCell(to_string(cropPrecisionToSixDecimals(peak->matchedppm)), isred);
-				if (parameters->mode == dereplication) {
+				if ((parameters->mode == dereplication) || (parameters->mode == compoundsearch)) {
 					if (parameters->generateisotopepattern) {
 						s += printHTMLTableCell(to_string(cropPrecisionToSixDecimals(theoreticalspectrum->getTargetPatternScore(peak->groupid))), isred);
 						s += printHTMLTableCell(to_string(cropPrecisionToSixDecimals(theoreticalspectrum->getTargetPatternFDR(peak->groupid))), isred);
@@ -476,14 +491,14 @@ string cSpectrumDetailWidget::getPartialPeaksTableAsHTMLString(int id, bool expo
 			}
 			else {
 				s += "<td></td><td></td><td></td><td></td>";
-				if (parameters->mode == dereplication) {
+				if ((parameters->mode == dereplication) || (parameters->mode == compoundsearch)) {
 					if (parameters->generateisotopepattern) {
 						s += "<td></td><td></td>";
 					}
 				}
 			}
 
-			if (parameters->mode == dereplication) {
+			if ((parameters->mode == dereplication) || (parameters->mode == compoundsearch)) {
 				s += printHTMLTableCell(peak->description.substr(peak->description.rfind('(') + 1, peak->description.rfind(')') - peak->description.rfind('(') - 1), isred);
 
 				langle = (int)peak->description.rfind("</a>");
@@ -494,7 +509,16 @@ string cSpectrumDetailWidget::getPartialPeaksTableAsHTMLString(int id, bool expo
 					tmp1 = (int)peak->description.find('<');
 					tmp2 = (int)peak->description.rfind("</a>");
 					tmp2 += 3;
-					s += printHTMLTableCell(peak->description.substr(tmp1, rangle - tmp1 + 1) + "view" + peak->description.substr(langle, tmp2 - langle + 1), isred);
+
+					celltext = peak->description.substr(tmp1, rangle - tmp1 + 1).c_str();
+					if (celltext.contains("https://www.ncbi.nlm.nih.gov/pccompound?term=")) {
+						celltext += "search";
+					}
+					else {
+						celltext += "view";
+					}
+					celltext += peak->description.substr(langle, tmp2 - langle + 1).c_str();
+					s += printHTMLTableCell(celltext.toStdString(), isred);
 				}
 				else {
 					s += printHTMLTableCell(peak->description.substr(secondspace + 1, peak->description.rfind('(') - secondspace - 2), isred);
@@ -525,7 +549,7 @@ string cSpectrumDetailWidget::getPartialPeaksTableAsHTMLString(int id, bool expo
 			s += "</tr>";
 		}
 
-		if (parameters->mode == dereplication) {
+		if ((parameters->mode == dereplication) || (parameters->mode == compoundsearch)) {
 			delete thpeaks;
 		}
 
@@ -587,26 +611,25 @@ cSpectrumDetailWidget::~cSpectrumDetailWidget() {
 
 		if (parameters && ((parameters->mode == denovoengine) || (parameters->mode == singlecomparison) || (parameters->mode == databasesearch))) {
 
-			switch (parameters->peptidetype)
-			{
-			case linear:
-			case linearpolyketide:
-				delete linearwidget;
-				break;
-			case cyclic:
-			case cyclicpolyketide:
-				delete cyclicwidget;
-				break;
-			case branched:
-				delete branchedwidget;
-				break;
-			case branchcyclic:
-				delete branchcyclicwidget;
-				break;
-			case other:
-				break;
-			default:
-				break;
+			switch (parameters->peptidetype) {
+				case linear:
+				case linearpolyketide:
+					delete linearwidget;
+					break;
+				case cyclic:
+				case cyclicpolyketide:
+					delete cyclicwidget;
+					break;
+				case branched:
+					delete branchedwidget;
+					break;
+				case branchcyclic:
+					delete branchcyclicwidget;
+					break;
+				case other:
+					break;
+				default:
+					break;
 			}
 
 		}
@@ -659,13 +682,27 @@ void cSpectrumDetailWidget::prepareToShow(QAction* actionShowIsomers, cPeakListS
 	if (!preparedToShow) {
 
 		if (parameters) {
-			if ((parameters->mode == dereplication) || (parameters->mode == singlecomparison)) {
+			if ((parameters->mode == dereplication) || (parameters->mode == compoundsearch)) {
+				string title = "Experimental Spectrum No. " + to_string(rowid);
+				if (theoreticalspectrum) {
+					if ((parameters->peaklistfileformat == mis) || (parameters->peaklistfileformat == imzML)) {
+						title += " - X: " + to_string(theoreticalspectrum->getExperimentalSpectrum().getCoordinateX());
+						title += " Y: " + to_string(theoreticalspectrum->getExperimentalSpectrum().getCoordinateY());
+					}
+					else {
+						if (theoreticalspectrum->getExperimentalSpectrum().getRetentionTime() > 0) {
+							title += " - Time: " + to_string(theoreticalspectrum->getExperimentalSpectrum().getRetentionTime());
+						}
+					}
+				}
+				setWindowTitle(title.c_str());
+			}
+			else if (parameters->mode == singlecomparison) {
 				setWindowTitle(("Experimental Spectrum No. " + to_string(rowid)).c_str());
 			}
 			else {
 				setWindowTitle(("Theoretical Spectrum No. " + to_string(rowid)).c_str());
 			}
-
 		}
 
 		this->rawdata = rawdata;
@@ -987,12 +1024,6 @@ void cSpectrumDetailWidget::prepareToShow(QAction* actionShowIsomers, cPeakListS
 			toolbarNeutralLoss->addWidget(neutrallosswidget);
 
 			neutrallosscombobox->addItem(tr("all"));
-			if (parameters->neutrallossesfortheoreticalspectra.size() > 0) {
-				neutrallosscombobox->addItem(tr("none"));
-				for (int i = 0; i < (int)parameters->neutrallossesfortheoreticalspectra.size(); i++) {
-					neutrallosscombobox->addItem(tr(parameters->neutrallossesdefinitions[parameters->neutrallossesfortheoreticalspectra[i]].summary.c_str()));
-				}
-			}
 			
 			connect(neutrallosscombobox, SIGNAL(currentIndexChanged(QString)), spectrumscene, SLOT(neutralLossChanged(QString)));
 			connect(neutrallosscombobox, SIGNAL(currentIndexChanged(int)), this, SLOT(filterTableAfterNeutralLossChanged(int)));
@@ -1025,18 +1056,11 @@ void cSpectrumDetailWidget::prepareToShow(QAction* actionShowIsomers, cPeakListS
 
 
 			// cyclic
-			if (theoreticalspectrum && ((parameters->peptidetype == cyclic) || (parameters->peptidetype == cyclicpolyketide))) {
-				int r = (int)theoreticalspectrum->getCandidate().getAcronyms().size();
-				int hint = (int)theoreticalspectrum->getVisualCoverage().size()/(2*r);
-				
+			if (theoreticalspectrum && ((parameters->peptidetype == cyclic) || (parameters->peptidetype == cyclicpolyketide))) {			
+				vector<string> rotationslabels = theoreticalspectrum->getLabelsOfRotations();
 				rotationcombobox->addItem(tr("all"));
-
-				string s;
-				if (theoreticalspectrum->getVisualCoverage().size() > 0) {
-					for (int i = 0; i < 2*r; i++) {
-						s = theoreticalspectrum->getVisualCoverage()[i*hint].name.substr(0, theoreticalspectrum->getVisualCoverage()[i*hint].name.rfind('_'));
-						rotationcombobox->addItem(tr(s.c_str()));
-					}
+				for (auto& it : rotationslabels) {
+					rotationcombobox->addItem(tr(it.c_str()));
 				}
 
 				connect(rotationcombobox, SIGNAL(currentIndexChanged(int)), spectrumscene, SLOT(rotationChanged(int)));
@@ -1052,12 +1076,12 @@ void cSpectrumDetailWidget::prepareToShow(QAction* actionShowIsomers, cPeakListS
 			// branched
 			if (parameters->peptidetype == branched) {
 				trotationcombobox->addItem(tr("all"));
-				trotationcombobox->addItem(tr("1 (left-to-right)"));
-				trotationcombobox->addItem(tr("2 (top-to-right)"));
-				trotationcombobox->addItem(tr("3 (right-to-left)"));
-				trotationcombobox->addItem(tr("4 (left-to-top)"));
-				trotationcombobox->addItem(tr("5 (top-to-left)"));
-				trotationcombobox->addItem(tr("6 (right-to-top)"));
+				trotationcombobox->addItem(tr("1 (N-term to C-term)"));
+				trotationcombobox->addItem(tr("2 (Branch to C-term)"));
+				trotationcombobox->addItem(tr("3 (C-term to N-term)"));
+				trotationcombobox->addItem(tr("4 (N-term to Branch)"));
+				trotationcombobox->addItem(tr("5 (Branch to N-term)"));
+				trotationcombobox->addItem(tr("6 (C-term to Branch)"));
 
 				connect(trotationcombobox, SIGNAL(currentIndexChanged(int)), spectrumscene, SLOT(trotationChanged(int)));
 				connect(trotationcombobox, SIGNAL(currentIndexChanged(int)), branchedwidget, SLOT(trotationChanged(int)));
@@ -1070,17 +1094,10 @@ void cSpectrumDetailWidget::prepareToShow(QAction* actionShowIsomers, cPeakListS
 
 			// branch-cyclic
 			if (parameters && theoreticalspectrum && (parameters->peptidetype == branchcyclic)) {
-				int r = (int)theoreticalspectrum->getCandidate().getAcronyms().size() - (int)theoreticalspectrum->getCandidate().getBranchSize();
-				int hint = (int)theoreticalspectrum->getVisualCoverage().size()/(2*r);
-
+				vector<string> rotationslabels = theoreticalspectrum->getLabelsOfRotations();
 				rotationcombobox->addItem(tr("all"));
-
-				string s;
-				if (theoreticalspectrum->getVisualCoverage().size() > 0) {
-					for (int i = 0; i < 2*r; i++) {
-						s = theoreticalspectrum->getVisualCoverage()[i*hint].name.substr(0, theoreticalspectrum->getVisualCoverage()[i*hint].name.find('_'));
-						rotationcombobox->addItem(tr(s.c_str()));
-					}
+				for (auto& it : rotationslabels) {
+					rotationcombobox->addItem(tr(it.c_str()));
 				}
 
 				connect(rotationcombobox, SIGNAL(currentIndexChanged(int)), spectrumscene, SLOT(rotationChanged(int)));
@@ -1092,12 +1109,12 @@ void cSpectrumDetailWidget::prepareToShow(QAction* actionShowIsomers, cPeakListS
 				toolbarRotation->addWidget(rotationwidget);
 
 				trotationcombobox->addItem(tr("all"));
-				trotationcombobox->addItem(tr("1 (left-to-right)"));
-				trotationcombobox->addItem(tr("2 (top-to-right)"));
-				trotationcombobox->addItem(tr("3 (right-to-left)"));
-				trotationcombobox->addItem(tr("4 (left-to-top)"));
-				trotationcombobox->addItem(tr("5 (top-to-left)"));
-				trotationcombobox->addItem(tr("6 (right-to-top)"));
+				trotationcombobox->addItem(tr("1 (N-term to C-term)"));
+				trotationcombobox->addItem(tr("2 (Branch to C-term)"));
+				trotationcombobox->addItem(tr("3 (C-term to N-term)"));
+				trotationcombobox->addItem(tr("4 (N-term to Branch)"));
+				trotationcombobox->addItem(tr("5 (Branch to N-term)"));
+				trotationcombobox->addItem(tr("6 (C-term to Branch)"));
 
 				connect(trotationcombobox, SIGNAL(currentIndexChanged(int)), spectrumscene, SLOT(trotationChanged(int)));
 				connect(trotationcombobox, SIGNAL(currentIndexChanged(int)), branchcyclicwidget, SLOT(trotationChanged(int)));
@@ -1117,7 +1134,7 @@ void cSpectrumDetailWidget::prepareToShow(QAction* actionShowIsomers, cPeakListS
 		sizes.push_back(100);
 		sizes.push_back(100);
 
-		if ((parameters->mode == denovoengine) || (parameters->mode == singlecomparison) || (parameters->mode == databasesearch)) {
+		if ((parameters->mode == denovoengine) || ((parameters->mode == singlecomparison) && (parameters->peptidetype != other)) || ((parameters->mode == databasesearch) && (parameters->peptidetype != other))) {
 
 			switch (parameters->peptidetype) {
 				case linear:
@@ -1188,11 +1205,11 @@ void cSpectrumDetailWidget::prepareToShow(QAction* actionShowIsomers, cPeakListS
 
 		setMenuBar(menuBar);
 
-		resize(1280, 780);
+		resize(defaultwinsizex, defaultwinsizey);
 
 		if (parameters && theoreticalspectrum) {
 
-			if ((parameters->mode == denovoengine) || (parameters->mode == singlecomparison) || (parameters->mode == databasesearch)) {
+			if ((parameters->mode == denovoengine) || ((parameters->mode == singlecomparison) && (parameters->peptidetype != other)) || ((parameters->mode == databasesearch) && (parameters->peptidetype != other))) {
 
 				switch (parameters->peptidetype) {
 					case linear:
@@ -1231,6 +1248,26 @@ void cSpectrumDetailWidget::prepareToShow(QAction* actionShowIsomers, cPeakListS
 			
 			preparePeaksTable();
 
+			if ((parameters->mode == denovoengine) || (parameters->mode == singlecomparison) || (parameters->mode == databasesearch)) {
+				if (localneutralosses.size() > 0) {
+					neutrallosscombobox->addItem(tr("none"));
+					if (localneutralosses.size() <= 10000) {
+						vector<string> tmpstrvector;
+						tmpstrvector.reserve(localneutralosses.size());
+						for (auto& it : localneutralosses) {
+							tmpstrvector.push_back(it);
+						}
+
+						compareStringBySize cmp;
+						sort(tmpstrvector.begin(), tmpstrvector.end(), cmp);
+
+						for (auto& it : tmpstrvector) {
+							neutrallosscombobox->addItem(tr(it.c_str()));
+						}
+					}
+				}
+			}
+
 		}
 
 		preparedToShow = true;
@@ -1268,7 +1305,7 @@ void cSpectrumDetailWidget::findAll(const QString& str, QTextDocument::FindFlags
 	QStandardItem* item;
 	for (int i = 0; i < proxymodel->rowCount(); i++) {
 
-		for (int j = 0; j < ((parameters->mode == dereplication)?peakstablemodel->columnCount() - 1:peakstablemodel->columnCount()); j++) {
+		for (int j = 0; j < (((parameters->mode == dereplication) || (parameters->mode == compoundsearch)) ? peakstablemodel->columnCount() - 1 : peakstablemodel->columnCount()); j++) {
 			item = peakstablemodel->itemFromIndex(proxymodel->mapToSource(proxymodel->index(i, j)));
 
 			if (!item) {
@@ -1355,6 +1392,11 @@ void cSpectrumDetailWidget::zoomToPeak(double value) {
 }
 
 
+set<string>& cSpectrumDetailWidget::getLocalNeutralLosses() {
+	return localneutralosses;
+}
+
+
 void cSpectrumDetailWidget::keyPressEvent(QKeyEvent *event) {
 	if ((event->key() == Qt::Key_Enter) || (event->key() == Qt::Key_Return)) {
 		setMZInterval();
@@ -1399,7 +1441,7 @@ void cSpectrumDetailWidget::preparePeaksTable() {
 	peakstable->horizontalHeader()->setSectionsMovable(true);
 	//peakstable->verticalHeader()->setDefaultSectionSize(30);
 
-	if (parameters->mode == dereplication) {
+	if ((parameters->mode == dereplication) || (parameters->mode == compoundsearch)) {
 		if (parameters->generateisotopepattern) {
 			peakstablemodel->setColumnCount(12);
 		}
@@ -1421,7 +1463,7 @@ void cSpectrumDetailWidget::preparePeaksTable() {
 	}
 
 	int currentcolumn = 0;
-	if (parameters->mode == dereplication) {
+	if ((parameters->mode == dereplication) || (parameters->mode == compoundsearch)) {
 		if (parameters->generateisotopepattern) {
 			peakstablemodel->horizontalHeaderItem(currentcolumn)->setText("Pattern Type");
 		}
@@ -1454,7 +1496,7 @@ void cSpectrumDetailWidget::preparePeaksTable() {
 	peakstablemodel->horizontalHeaderItem(currentcolumn)->setText("Error [ppm]");
 	currentcolumn++;
 
-	if (parameters->mode == dereplication) {
+	if ((parameters->mode == dereplication) || (parameters->mode == compoundsearch)) {
 
 		if (parameters->generateisotopepattern) {
 			peakstablemodel->horizontalHeaderItem(currentcolumn)->setText("Score");
@@ -1494,7 +1536,7 @@ void cSpectrumDetailWidget::preparePeaksTable() {
 	int thpeakscount;
 	cPeak* peak;
 	int secondspace, langle, rangle, tmp;
-	string stmp, desc;
+	string stmp, desc, fragname;
 	size_t pos;
 	QBrush brush;
 
@@ -1534,7 +1576,7 @@ void cSpectrumDetailWidget::preparePeaksTable() {
 		}
 		
 		currentcolumn = 0;
-		if (parameters->mode == dereplication) {
+		if ((parameters->mode == dereplication) || (parameters->mode == compoundsearch)) {
 			secondspace = (int)peak->description.find(' ', peak->description.find(' ') + 1);
 
 			peakstablemodel->setItem(i, currentcolumn, new QStandardItem());
@@ -1544,7 +1586,18 @@ void cSpectrumDetailWidget::preparePeaksTable() {
 		else {
 			peakstablemodel->setItem(i, currentcolumn, new QStandardItem());
 			peakstablemodel->item(i, currentcolumn)->setForeground(brush);
-			peakstablemodel->item(i, currentcolumn)->setText(peak->description.substr(0, peak->description.find(':')).c_str());
+			fragname = peak->description.substr(0, peak->description.find(':'));
+			peakstablemodel->item(i, currentcolumn)->setText(fragname.c_str());
+			if (fragname.rfind(" -") != string::npos) {
+				fragname = fragname.substr(fragname.rfind(" -") + 2);
+				if (fragname.find('_') != string::npos) {
+					fragname = fragname.substr(0, fragname.find('_'));
+				}
+				if (fragname.find(' ') != string::npos) {
+					fragname = fragname.substr(0, fragname.find(' '));
+				}
+				localneutralosses.insert(fragname);
+			}
 		}
 		currentcolumn++;
 		
@@ -1583,7 +1636,7 @@ void cSpectrumDetailWidget::preparePeaksTable() {
 			peakstablemodel->item(i, currentcolumn)->setData(QVariant::fromValue(cropPrecisionToSixDecimalsByteArray(peak->matchedppm)), Qt::DisplayRole);
 			currentcolumn++;
 
-			if (parameters->mode == dereplication) {
+			if ((parameters->mode == dereplication) || (parameters->mode == compoundsearch)) {
 				if (parameters->generateisotopepattern) {
 					peakstablemodel->setItem(i, currentcolumn, new QStandardItem());
 					peakstablemodel->item(i, currentcolumn)->setForeground(brush);
@@ -1599,14 +1652,14 @@ void cSpectrumDetailWidget::preparePeaksTable() {
 		}
 		else {
 			currentcolumn += 4;
-			if (parameters->mode == dereplication) {
+			if ((parameters->mode == dereplication) || (parameters->mode == compoundsearch)) {
 				if (parameters->generateisotopepattern) {
 					currentcolumn += 2;
 				}
 			}
 		}
 
-		if (parameters->mode == dereplication) {
+		if ((parameters->mode == dereplication) || (parameters->mode == compoundsearch)) {
 			peakstablemodel->setItem(i, currentcolumn, new QStandardItem());
 			peakstablemodel->item(i, currentcolumn)->setForeground(brush);
 			QString summary;
@@ -1726,7 +1779,7 @@ void cSpectrumDetailWidget::preparePeaksTable() {
 		peakstable->resizeColumnToContents(i);
 	}
 
-	if (parameters->mode == dereplication) {
+	if ((parameters->mode == dereplication) || (parameters->mode == compoundsearch)) {
 		if (parameters->generateisotopepattern) {
 			peakstable->setColumnWidth(9, min(400, peakstable->columnWidth(9)));
 		}
@@ -1968,7 +2021,7 @@ void cSpectrumDetailWidget::openFindDialog() {
 
 
 void cSpectrumDetailWidget::openExportImageDialog() {
-	if (parameters && ((parameters->mode == denovoengine) || (parameters->mode == singlecomparison) || (parameters->mode == databasesearch))) {
+	if (parameters && ((parameters->mode == denovoengine) || (parameters->mode == singlecomparison) || (parameters->mode == databasesearch)) && (parameters->peptidetype != other)) {
 		exportdialog->exec();
 	}
 	else {
@@ -2162,18 +2215,19 @@ void cSpectrumDetailWidget::filterPeaksTable() {
 					pattern = "^";
 				}
 				pattern += "((?!";
-				for (int i = 0; i < (int)parameters->neutrallossesfortheoreticalspectra.size(); i++) {
-					pattern += "-";
-					pattern += parameters->neutrallossesdefinitions[parameters->neutrallossesfortheoreticalspectra[i]].summary.c_str();
+				for (auto& it : localneutralosses) {
+					pattern += " -";
+					pattern += it.c_str();
 					pattern += "(?:$|_| )";
-					if (i < (int)parameters->neutrallossesfortheoreticalspectra.size() - 1) {
-						pattern += "|";
-					}
+					pattern += "|";
+				}
+				if (localneutralosses.size() > 0) {
+					pattern = pattern.left(pattern.size() - 1);
 				}
 				pattern += ").)*$";
 			}
 			else {
-				pattern += "-";
+				pattern += " -";
 				pattern += neutrallosscombobox->currentText();
 				pattern += "(?:$|_| )";
 			}
@@ -2252,7 +2306,181 @@ void cSpectrumDetailWidget::rawDataStateChanged(bool state) {
 
 		}
 
-		if ((parameters->peaklistfileformat == imzML) && (parameters->mode == dereplication) && (imzmlprofilemetadata->size() > 0)) {
+		if (parameters->peaklistfileformat == dat) {
+
+			targetid = rowid - 1;
+
+			if ((targetid >= 0) && (targetid < rawdata->size())) {
+				if (state) {
+					string mgfname = parameters->peaklistfilename.substr(0, parameters->peaklistfilename.rfind('/'));
+					mgfname = mgfname.substr(0, mgfname.size() - 4);
+					mgfname += ".mgf";
+
+					peakliststream.open(mgfname);
+
+					(*rawdata)[targetid].clear();
+					(*rawdata)[targetid].loadFromMGFStream(peakliststream);
+					while (peakliststream.good() && (theoreticalspectrum->getExperimentalSpectrum().getTitle().compare((*rawdata)[targetid].getTitle()) != 0)) {
+						(*rawdata)[targetid].clear();
+						(*rawdata)[targetid].loadFromMGFStream(peakliststream);
+					}
+
+					if ((theoreticalspectrum->getExperimentalSpectrum().getTitle().compare((*rawdata)[targetid].getTitle()) != 0)) {
+						(*rawdata)[targetid].clear();
+					}
+
+					peakliststream.close();
+
+					progress.setValue(33);
+
+					(*rawdata)[targetid].sortbyMass();
+					(*rawdata)[targetid].normalizeIntenzityByValue(theoreticalspectrum->getExperimentalSpectrum().getMaximumAbsoluteIntensity() * 100.0 / theoreticalspectrum->getExperimentalSpectrum().getMaximumRelativeIntensity());
+					(*rawdata)[targetid].cropMinimumMZRatio(parameters->minimummz, parameters->fragmentmasserrortolerance);
+
+					if ((parameters->mode == denovoengine) || (parameters->mode == singlecomparison) || (parameters->mode == databasesearch)) {
+						(*rawdata)[targetid].cropMaximumMZRatio(charge(uncharge(parameters->precursormass, parameters->precursorcharge) + maxmzoverhead, (parameters->precursorcharge > 0) ? 1 : -1), parameters->precursormasserrortolerance);
+					}
+
+					progress.setValue(66);
+				}
+				else {
+					(*rawdata)[targetid].clear();
+				}
+			}
+
+			emit rawDataStateChangedSignal(state);
+
+		}
+
+		if (parameters->peaklistfileformat == raw) {
+
+			if ((parameters->mode == denovoengine) || (parameters->mode == databasesearch)) {
+				fileid = parameters->scannumber - 1;
+			}
+			else {
+				fileid = rowid - 1;
+			}
+			targetid = rowid - 1;
+
+			if ((targetid >= 0) && (targetid < rawdata->size())) {
+				if (state) {
+					cMzML mzml;
+					vector<cPeaksList> peaklists;
+
+					bool terminatecomputation = false;
+
+					string basename = parameters->peaklistfilename.substr(0, (int)parameters->peaklistfilename.size() - 3);
+					string mzmlname = basename + "mzML";
+					
+					int resultcode = mzml.parse(mzmlname, peaklists, fileid, parameters->mode, 0 /* ok */, terminatecomputation /* ok */);
+					if ((resultcode == 0) && (peaklists.size() == 1)) {
+
+						progress.setValue(33);
+
+						string mgfname = basename + "profile." + to_string(fileid) + ".mgf";
+
+						ifstream mgfifstream;
+						mgfifstream.open(mgfname);
+						(*rawdata)[targetid].clear();
+						(*rawdata)[targetid].loadFromMGFStream(mgfifstream);
+						mgfifstream.close();
+
+						QFile::remove(mgfname.c_str());
+
+						(*rawdata)[targetid].sortbyMass();
+						(*rawdata)[targetid].normalizeIntenzityByValue(theoreticalspectrum->getExperimentalSpectrum().getMaximumAbsoluteIntensity() * 100.0 / theoreticalspectrum->getExperimentalSpectrum().getMaximumRelativeIntensity());
+						(*rawdata)[targetid].cropMinimumMZRatio(parameters->minimummz, parameters->fragmentmasserrortolerance);
+
+						progress.setValue(66);
+
+					}
+				}
+				else {
+					(*rawdata)[targetid].clear();
+				}
+			}
+
+			emit rawDataStateChangedSignal(state);
+
+		}
+
+		if (parameters->peaklistfileformat == mzML) {
+
+			if ((parameters->mode == denovoengine) || (parameters->mode == databasesearch)) {
+				fileid = parameters->scannumber - 1;
+			}
+			else {
+				fileid = rowid - 1;
+			}
+			targetid = rowid - 1;
+
+			if ((targetid >= 0) && (targetid < rawdata->size())) {
+				if (state) {
+					cMzML mzml;
+					vector<cPeaksList> peaklists;
+
+					bool terminatecomputation = false;
+
+					string basename = parameters->peaklistfilename.substr(0, (int)parameters->peaklistfilename.size() - 4);
+					string mzmlname = basename + "mzML";
+
+					int resultcode = mzml.parse(mzmlname, peaklists, fileid, parameters->mode, 0 /* ok */, terminatecomputation /* ok */);
+					if ((resultcode == 0) && (peaklists.size() == 1)) {
+
+						progress.setValue(33);
+
+						string fname = basename + "profile." + to_string(fileid);
+
+						string s;
+						#if OS_TYPE == UNX
+							s = installdir.toStdString() + "External/linux/correctprofile.sh " + fname + "," + to_string(parameters->fwhm);
+						#else
+						#if OS_TYPE == OSX
+							s = installdir.toStdString() + "External/macosx/correctprofile.sh " + fname + "," + to_string(parameters->fwhm);
+						#else		
+							s = "External\\windows\\correctprofile.bat \"" + fname + "\" " + to_string(parameters->fwhm);
+						#endif
+						#endif
+
+						progress.setValue(66);
+
+						if (system(s.c_str()) == 0) {
+							mzmlname = fname + ".mzML";
+							string mgfname = fname + ".0000000000.mgf";
+
+							cMzML correctedmzml;
+							peaklists.clear();
+
+							resultcode = correctedmzml.parse(mzmlname, peaklists, -1, singlecomparison /* ok */, 0 /* ok */, terminatecomputation /* ok */);
+							if ((resultcode == 0) && (peaklists.size() == 1)) {
+								QFile::remove(mzmlname.c_str());
+
+								ifstream mgfifstream;
+								mgfifstream.open(mgfname);
+								(*rawdata)[targetid].clear();
+								(*rawdata)[targetid].loadFromMGFStream(mgfifstream);
+								mgfifstream.close();
+
+								QFile::remove(mgfname.c_str());
+
+								(*rawdata)[targetid].sortbyMass();
+								(*rawdata)[targetid].normalizeIntenzityByValue(theoreticalspectrum->getExperimentalSpectrum().getMaximumAbsoluteIntensity() * 100.0 / theoreticalspectrum->getExperimentalSpectrum().getMaximumRelativeIntensity());
+								(*rawdata)[targetid].cropMinimumMZRatio(parameters->minimummz, parameters->fragmentmasserrortolerance);
+							}
+						}
+
+					}
+				}
+				else {
+					(*rawdata)[targetid].clear();
+				}
+			}
+
+			emit rawDataStateChangedSignal(state);
+
+		}
+
+		if ((parameters->peaklistfileformat == imzML) && ((parameters->mode == dereplication) || (parameters->mode == compoundsearch)) && (imzmlprofilemetadata->size() > 0)) {
 			targetid = rowid - 1;
 
 			if ((targetid >= 0) && (targetid < rawdata->size())) {
@@ -2284,7 +2512,7 @@ void cSpectrumDetailWidget::rawDataStateChanged(bool state) {
 
 					mgfofstream << "BEGIN IONS" << endl;
 					mgfofstream << "TITLE=" << endl;
-					mgfofstream << "SCAN=" << to_string(rowid) << endl;
+					mgfofstream << "SCANS=" << to_string(rowid) << endl;
 					mgfofstream << "PEPMASS=1" << endl;
 					mgfofstream << "RTINSECONDS=1" << endl;
 					mgfofstream << "CHARGE=1+" << endl << endl;
@@ -2322,7 +2550,7 @@ void cSpectrumDetailWidget::rawDataStateChanged(bool state) {
 						string mzmlname = fname + ".mzML";
 						string mgfname = fname + ".0000000000.mgf";
 
-						int resultcode = mzml.parse(mzmlname, peaklists, singlecomparison /* ok */, 0 /* ok */, terminatecomputation /* ok */);
+						int resultcode = mzml.parse(mzmlname, peaklists, -1, singlecomparison /* ok */, 0 /* ok */, terminatecomputation /* ok */);
 						if ((resultcode == 0) && (peaklists.size() == 1)) {
 							QFile::remove(mzmlname.c_str());
 
@@ -2346,7 +2574,7 @@ void cSpectrumDetailWidget::rawDataStateChanged(bool state) {
 			emit rawDataStateChangedSignal(state);
 
 		}
-				
+			
 	}
 
 	progress.setValue(maximum);
@@ -2378,7 +2606,7 @@ void cSpectrumDetailWidget::hidePeakLabels(bool hide) {
 
 	spectrumscene->hidePeakLabels(hide);
 
-	if (parameters && (parameters->mode != dereplication)) {
+	if (parameters && ((parameters->mode == denovoengine) || (parameters->mode == singlecomparison) || (parameters->mode == databasesearch))) {
 		switch (parameters->peptidetype) {
 			case linear:
 				linearwidget->hidePeakLabels(hide);
@@ -2429,7 +2657,7 @@ void cSpectrumDetailWidget::filterTableAfterTRotationChanged(int index) {
 
 void cSpectrumDetailWidget::showIsomersStateChanged() {
 
-	if (parameters->mode != dereplication) {
+	if ((parameters->mode == denovoengine) || (parameters->mode == singlecomparison) || (parameters->mode == databasesearch)) {
 
 		reportisomers = actionShowIsomers->isChecked();
 
@@ -2512,60 +2740,68 @@ void cSpectrumDetailWidget::showHTMLDocumentation() {
 		if (parameters->mode == dereplication) {
 			QDesktopServices::openUrl(QUrl::fromLocalFile(QFileInfo("docs/html/dereplication.html").absoluteFilePath()));
 		}
+		else if (parameters->mode == compoundsearch) {
+			QDesktopServices::openUrl(QUrl::fromLocalFile(QFileInfo("docs/html/compoundsearch.html").absoluteFilePath()));
+		} 
 		else {
 			switch (parameters->peptidetype) {
-			case linear:
-				QDesktopServices::openUrl(QUrl::fromLocalFile(QFileInfo("docs/html/lineardetail.html").absoluteFilePath()));
-				break;
-			case cyclic:
-				QDesktopServices::openUrl(QUrl::fromLocalFile(QFileInfo("docs/html/cyclicdetail.html").absoluteFilePath()));
-				break;
-			case branched:
-				QDesktopServices::openUrl(QUrl::fromLocalFile(QFileInfo("docs/html/brancheddetail.html").absoluteFilePath()));
-				break;
-			case branchcyclic:
-				QDesktopServices::openUrl(QUrl::fromLocalFile(QFileInfo("docs/html/branchcyclicdetail.html").absoluteFilePath()));
-				break;
-			case linearpolyketide:
-				QDesktopServices::openUrl(QUrl::fromLocalFile(QFileInfo("docs/html/linearketidedetail.html").absoluteFilePath()));
-				break;
-			case cyclicpolyketide:
-				QDesktopServices::openUrl(QUrl::fromLocalFile(QFileInfo("docs/html/cyclicketidedetail.html").absoluteFilePath()));
-				break;
-			case other:
-				break;
-			default:
-				break;
+				case linear:
+					QDesktopServices::openUrl(QUrl::fromLocalFile(QFileInfo("docs/html/lineardetail.html").absoluteFilePath()));
+					break;
+				case cyclic:
+					QDesktopServices::openUrl(QUrl::fromLocalFile(QFileInfo("docs/html/cyclicdetail.html").absoluteFilePath()));
+					break;
+				case branched:
+					QDesktopServices::openUrl(QUrl::fromLocalFile(QFileInfo("docs/html/brancheddetail.html").absoluteFilePath()));
+					break;
+				case branchcyclic:
+					QDesktopServices::openUrl(QUrl::fromLocalFile(QFileInfo("docs/html/branchcyclicdetail.html").absoluteFilePath()));
+					break;
+				case linearpolyketide:
+					QDesktopServices::openUrl(QUrl::fromLocalFile(QFileInfo("docs/html/linearketidedetail.html").absoluteFilePath()));
+					break;
+				case cyclicpolyketide:
+					QDesktopServices::openUrl(QUrl::fromLocalFile(QFileInfo("docs/html/cyclicketidedetail.html").absoluteFilePath()));
+					break;
+				case other:
+					QDesktopServices::openUrl(QUrl::fromLocalFile(QFileInfo("docs/html/metabolitedetail.html").absoluteFilePath()));
+					break;
+				default:
+					break;
 			}
 		}
 	#else
 		if (parameters->mode == dereplication) {
 			QDesktopServices::openUrl(QUrl::fromLocalFile(QFileInfo(installdir + "docs/html/dereplication.html").absoluteFilePath()));
 		}
+		else if (parameters->mode == compoundsearch) {
+			QDesktopServices::openUrl(QUrl::fromLocalFile(QFileInfo(installdir + "docs/html/compoundsearch.html").absoluteFilePath()));
+		}
 		else {
 			switch (parameters->peptidetype) {
-			case linear:
-				QDesktopServices::openUrl(QUrl::fromLocalFile(QFileInfo(installdir + "docs/html/lineardetail.html").absoluteFilePath()));
-				break;
-			case cyclic:
-				QDesktopServices::openUrl(QUrl::fromLocalFile(QFileInfo(installdir + "docs/html/cyclicdetail.html").absoluteFilePath()));
-				break;
-			case branched:
-				QDesktopServices::openUrl(QUrl::fromLocalFile(QFileInfo(installdir + "docs/html/brancheddetail.html").absoluteFilePath()));
-				break;
-			case branchcyclic:
-				QDesktopServices::openUrl(QUrl::fromLocalFile(QFileInfo(installdir + "docs/html/branchcyclicdetail.html").absoluteFilePath()));
-				break;
-			case linearpolyketide:
-				QDesktopServices::openUrl(QUrl::fromLocalFile(QFileInfo(installdir + "docs/html/linearketidedetail.html").absoluteFilePath()));
-				break;
-			case cyclicpolyketide:
-				QDesktopServices::openUrl(QUrl::fromLocalFile(QFileInfo(installdir + "docs/html/cyclicketidedetail.html").absoluteFilePath()));
-				break;
-			case other:
-				break;
-			default:
-				break;
+				case linear:
+					QDesktopServices::openUrl(QUrl::fromLocalFile(QFileInfo(installdir + "docs/html/lineardetail.html").absoluteFilePath()));
+					break;
+				case cyclic:
+					QDesktopServices::openUrl(QUrl::fromLocalFile(QFileInfo(installdir + "docs/html/cyclicdetail.html").absoluteFilePath()));
+					break;
+				case branched:
+					QDesktopServices::openUrl(QUrl::fromLocalFile(QFileInfo(installdir + "docs/html/brancheddetail.html").absoluteFilePath()));
+					break;
+				case branchcyclic:
+					QDesktopServices::openUrl(QUrl::fromLocalFile(QFileInfo(installdir + "docs/html/branchcyclicdetail.html").absoluteFilePath()));
+					break;
+				case linearpolyketide:
+					QDesktopServices::openUrl(QUrl::fromLocalFile(QFileInfo(installdir + "docs/html/linearketidedetail.html").absoluteFilePath()));
+					break;
+				case cyclicpolyketide:
+					QDesktopServices::openUrl(QUrl::fromLocalFile(QFileInfo(installdir + "docs/html/cyclicketidedetail.html").absoluteFilePath()));
+					break;
+				case other:
+					QDesktopServices::openUrl(QUrl::fromLocalFile(QFileInfo(installdir + "docs/html/metabolitedetail.html").absoluteFilePath()));
+					break;
+				default:
+					break;
 			}
 		}
 	#endif
diff --git a/CycloBranch/gui/cSpectrumDetailWidget.h b/CycloBranch/gui/cSpectrumDetailWidget.h
index 417f6b3..6093293 100644
--- a/CycloBranch/gui/cSpectrumDetailWidget.h
+++ b/CycloBranch/gui/cSpectrumDetailWidget.h
@@ -193,6 +193,13 @@ class cSpectrumDetailWidget : public QMainWindow
 	void zoomToPeak(double value);
 
 
+	/**
+		\brief Get a set of local neutral losses.
+		\retval set<int> get a set of local neutral losses
+	*/
+	set<string>& getLocalNeutralLosses();
+
+
 protected:
 
 
@@ -294,6 +301,8 @@ class cSpectrumDetailWidget : public QMainWindow
 	int rowid;
 	bool preparedToShow;
 
+	set<string> localneutralosses;
+
 	cParameters* parameters;
 
 	cPeakListSeries* rawdata;
diff --git a/CycloBranch/gui/cSpectrumSceneWidget.cpp b/CycloBranch/gui/cSpectrumSceneWidget.cpp
index a2fbe20..91220ef 100644
--- a/CycloBranch/gui/cSpectrumSceneWidget.cpp
+++ b/CycloBranch/gui/cSpectrumSceneWidget.cpp
@@ -1,4 +1,5 @@
 #include "gui/cSpectrumSceneWidget.h"
+#include "gui/cSpectrumDetailWidget.h"
 
 #include <QTextEdit>
 #include <QVBoxLayout>
@@ -25,6 +26,9 @@ cSpectrumSceneWidget::cSpectrumSceneWidget(QWidget* parent) {
 	rawdatapeaklist = 0;
 	origwidth = 0;
 	origheight = 0;
+	calledbyresizeevent = false;
+	oldwidth.clear();
+	oldheight.clear();
 	currentscale = 1;
 	absoluteintensity = false;
 	rawdatastate = false;
@@ -64,6 +68,9 @@ cSpectrumSceneWidget::cSpectrumSceneWidget(QWidget* parent) {
 	zoomsimpletextitem = new QGraphicsSimpleTextItem();
 	zoomgroup->addToGroup(zoomsimpletextitem);
 	scene->addItem(zoomgroup);
+	
+	cursorsimpletextitem = new QGraphicsSimpleTextItem();
+	scene->addItem(cursorsimpletextitem);
 }
 
 
@@ -77,7 +84,7 @@ void cSpectrumSceneWidget::initialize(cParameters* parameters, cTheoreticalSpect
 	this->theoreticalspectrum = theoreticalspectrum;
 
 	if (parameters && parameters->useprofiledata) {
-		if ((parameters->peaklistfileformat == baf) || ((parameters->mode == dereplication) && (parameters->peaklistfileformat == imzML))) {
+		if ((parameters->peaklistfileformat == baf) || (parameters->peaklistfileformat == dat) || (parameters->peaklistfileformat == mzML) || (parameters->peaklistfileformat == raw) || (((parameters->mode == dereplication) || (parameters->mode == compoundsearch)) && (parameters->peaklistfileformat == imzML))) {
 			if ((rowid > 0) && (rowid <= rawdata->size())) {
 				this->rawdatapeaklist = &((*rawdata)[rowid - 1]);
 			}
@@ -198,6 +205,7 @@ void cSpectrumSceneWidget::hidePeakLabels(bool state) {
 
 void cSpectrumSceneWidget::wheelEvent(QWheelEvent *event) {
 	double part, newmin, newmax;
+
 	if (event->delta() > 0) {
 		part = fabs(maxmzratio - minmzratio) / 10.0;
 		newmin = minmzratio + part;
@@ -214,8 +222,9 @@ void cSpectrumSceneWidget::wheelEvent(QWheelEvent *event) {
 		maxmzratio = newmax;
 		emit updateMZInterval(minmzratio, maxmzratio);
 		redrawScene();
+		viewport()->update();
 	}
-
+	
 	event->accept();
 }
 
@@ -223,8 +232,25 @@ void cSpectrumSceneWidget::wheelEvent(QWheelEvent *event) {
 void cSpectrumSceneWidget::mouseMoveEvent(QMouseEvent *event) {
 	QGraphicsView::mouseMoveEvent(event);
 
+	QPointF p = mapToScene(event->x(), event->y());
+
+	QPointF curpos;
+	curpos.setX(p.x() + 15);
+	curpos.setY(p.y() - 2);
+
+	double mz = getMZRatioFromXPosition((int)p.x(), origwidth);
+	double intensity = getIntensityFromYPosition((int)p.y(), origheight);
+	QString curtext = "m/z: " + QString::number(mz) + ", int: " + QString::number(intensity);
+	if (!absoluteintensity) {
+		curtext += " %";
+	}
+
+	cursorsimpletextitem->setPos(curpos);
+	cursorsimpletextitem->setText(curtext);
+
 	if ((pressedx != -1) && (pressedy != -1)) {
-		QPointF p = mapToScene(event->x(), event->y());
+		cursorsimpletextitem->setVisible(false);
+
 		currentx = (int)p.x();
 		currenty = (int)p.y();
 
@@ -242,6 +268,14 @@ void cSpectrumSceneWidget::mouseMoveEvent(QMouseEvent *event) {
 			redrawScene();
 		}
 	}
+	else {
+		if (((int)p.x() >= leftmargin) && ((int)p.x() <= origwidth - rightmargin) && ((int)p.y() >= topmargin) && ((int)p.y() <= origheight - bottommargin)) {
+			cursorsimpletextitem->setVisible(true);
+		}
+		else {
+			cursorsimpletextitem->setVisible(false);
+		}
+	}
 
 	event->accept();
 }
@@ -268,6 +302,29 @@ void cSpectrumSceneWidget::mouseReleaseEvent(QMouseEvent *event) {
 		redrawScene();
 	}
 
+	QPointF p = mapToScene(event->x(), event->y());
+
+	QPointF curpos;
+	curpos.setX(p.x() + 15);
+	curpos.setY(p.y() - 2);
+
+	double mz = getMZRatioFromXPosition((int)p.x(), origwidth);
+	double intensity = getIntensityFromYPosition((int)p.y(), origheight);
+	QString curtext = "m/z: " + QString::number(mz) + ", int: " + QString::number(intensity);
+	if (!absoluteintensity) {
+		curtext += " %";
+	}
+
+	cursorsimpletextitem->setPos(curpos);
+	cursorsimpletextitem->setText(curtext);
+
+	if (((int)p.x() >= leftmargin) && ((int)p.x() <= origwidth - rightmargin) && ((int)p.y() >= topmargin) && ((int)p.y() <= origheight - bottommargin)) {
+		cursorsimpletextitem->setVisible(true);
+	}
+	else {
+		cursorsimpletextitem->setVisible(false);
+	}
+
 	event->accept();
 }
 
@@ -275,6 +332,8 @@ void cSpectrumSceneWidget::mouseReleaseEvent(QMouseEvent *event) {
 void cSpectrumSceneWidget::mousePressEvent(QMouseEvent *event) {
 	QGraphicsView::mousePressEvent(event);
 
+	cursorsimpletextitem->setVisible(false);
+
 	if (event->button() == Qt::LeftButton) {
 		QPointF p = mapToScene(event->x(), event->y());
 		pressedx = (int)p.x();
@@ -330,12 +389,14 @@ void cSpectrumSceneWidget::resizeEvent(QResizeEvent *event) {
 	origwidth = (origwidth / 10) * 10;
 	origheight = (origheight / 10) * 10;
 
+	calledbyresizeevent = true;
+
 	redrawScene();	
 }
 
 
 double cSpectrumSceneWidget::getMZRatioFromXPosition(int x, int w) {
-	double mz = (double)(x - leftmargin)/(double)(w - leftmargin - rightmargin)*(maxmzratio - minmzratio) + minmzratio;
+	double mz = (double)(x - leftmargin) / (double)(w - leftmargin - rightmargin) * (maxmzratio - minmzratio) + minmzratio;
 	return max(0.0, mz);
 }
 
@@ -348,6 +409,14 @@ int cSpectrumSceneWidget::getXPositionFromMZRatio(double mzratio, int w) {
 }
 
 
+double cSpectrumSceneWidget::getIntensityFromYPosition(int y, int h) {
+	double maximumintensity = getMaximumIntensity();
+	double intensity = (double)(y - topmargin) / (double)(h - topmargin - bottommargin) * maximumintensity;
+	intensity = maximumintensity - intensity;
+	return max(0.0, intensity);
+}
+
+
 void cSpectrumSceneWidget::redrawScene() {
 	QGraphicsSimpleTextItem* simpletext;
 	QGraphicsTextItem* text;
@@ -377,46 +446,20 @@ void cSpectrumSceneWidget::redrawScene() {
 
 	QFont myFont("Arial", 8);
 	QFontMetrics fm(myFont);
-	
-	
-	// maximum intensity in the interval <minmzratio, maxmzratio>
-	double maxintensity = 0;
-	double rawdatamaxintensity = 0;
-
-	if (parameters->useprofiledata && ((parameters->peaklistfileformat == baf) || ((parameters->mode == dereplication) && (parameters->peaklistfileformat == imzML))) && rawdatastate && (rawdatapeaklist->size() > 0)) {
-		if (absoluteintensity) {
-			maxintensity = theoreticalspectrum->getExperimentalSpectrum().getMaximumAbsoluteIntensityFromMZInterval(minmzratio, maxmzratio, false, false, other, false);
-		}
-		else {
-			maxintensity = theoreticalspectrum->getExperimentalSpectrum().getMaximumRelativeIntensityFromMZInterval(minmzratio, maxmzratio, false, false, other, false);
-		}
-				
-		if (absoluteintensity) {
-			rawdatamaxintensity = rawdatapeaklist->getMaximumAbsoluteIntensityFromMZInterval(minmzratio, maxmzratio, false, false, other, false);
-		}
-		else {
-			rawdatamaxintensity = rawdatapeaklist->getMaximumRelativeIntensityFromMZInterval(minmzratio, maxmzratio, false, false, other, false);
-		}
 		
-		if (maxintensity == 0) {
-			maxintensity = rawdatamaxintensity;
-		}
-	}
-	else {
-		if (absoluteintensity) {
-			maxintensity = theoreticalspectrum->getExperimentalSpectrum().getMaximumAbsoluteIntensityFromMZInterval(minmzratio, maxmzratio, hidematched, hideunmatched, parameters->peptidetype, hidescrambled);
-		}
-		else {
-			maxintensity = theoreticalspectrum->getExperimentalSpectrum().getMaximumRelativeIntensityFromMZInterval(minmzratio, maxmzratio, hidematched, hideunmatched, parameters->peptidetype, hidescrambled);
-		}
-	}
-
+	double maxintensity = getMaximumIntensity();
 
 	scene->removeItem(zoomgroup);
+	scene->removeItem(cursorsimpletextitem);
+
 	scene->clear();
+
 	zoomgroup->setVisible(false);
 	scene->addItem(zoomgroup);
 
+	cursorsimpletextitem->setVisible(false);
+	scene->addItem(cursorsimpletextitem);
+
 
 	// x axis
 	line = scene->addLine(leftmargin, h - bottommargin, w - rightmargin, h - bottommargin, QPen(Qt::black, 2, Qt::SolidLine));
@@ -524,7 +567,7 @@ void cSpectrumSceneWidget::redrawScene() {
 		}
 
 		// hide scrambled peaks
-		if ((parameters->mode != dereplication) && (parameters->peptidetype == cyclic) && hidescrambled && theoreticalspectrum->getExperimentalSpectrum()[i].scrambled) {
+		if (((parameters->mode == denovoengine) || (parameters->mode == singlecomparison) || (parameters->mode == databasesearch)) && (parameters->peptidetype == cyclic) && hidescrambled && theoreticalspectrum->getExperimentalSpectrum()[i].scrambled) {
 			continue;
 		}
 
@@ -537,7 +580,7 @@ void cSpectrumSceneWidget::redrawScene() {
 				visiblepeaks[visiblepeakscount].description += "@";
 			}
 
-			if (parameters->mode == dereplication) {
+			if ((parameters->mode == dereplication) || (parameters->mode == compoundsearch)) {
 				visiblepeaks[visiblepeakscount].description += parameters->peakidtodesc[thpeaks[*it].descriptionid].substr(0, parameters->peakidtodesc[thpeaks[*it].descriptionid].rfind(':'));
 			}
 			else {
@@ -576,6 +619,7 @@ void cSpectrumSceneWidget::redrawScene() {
 	bool popit;
 	string tmpvisibleneutralloss;
 	size_t tmpposition;
+	set<string> localneutrallosses = ((cSpectrumDetailWidget *)parent)->getLocalNeutralLosses();
 	for (int i = 0; i < (int)visiblepeaks.size(); i++) {
 
 		x = getXPositionFromMZRatio(visiblepeaks[i].mzratio, w);
@@ -599,7 +643,7 @@ void cSpectrumSceneWidget::redrawScene() {
 
 			popit = false;
 
-			if (parameters->mode != dereplication) {
+			if ((parameters->mode == denovoengine) || (parameters->mode == singlecomparison) || (parameters->mode == databasesearch)) {
 
 				if (visibleionseriespart1.compare("") != 0) {
 					tmppos = hits.back().find(visibleionseriespart1);
@@ -632,8 +676,8 @@ void cSpectrumSceneWidget::redrawScene() {
 
 				if (visibleneutralloss.compare("all") != 0) {
 					if (visibleneutralloss.compare("none") == 0) {
-						for (int j = 0; j < (int)parameters->neutrallossesfortheoreticalspectra.size(); j++) {
-							tmpvisibleneutralloss = "-" + parameters->neutrallossesdefinitions[parameters->neutrallossesfortheoreticalspectra[j]].summary;
+						for (auto& it : localneutrallosses) {
+							tmpvisibleneutralloss = " -" + it;
 							tmpposition = hits.back().find(tmpvisibleneutralloss);
 							if (tmpposition != string::npos) {
 								tmpstr = hits.back().substr(tmpposition + tmpvisibleneutralloss.size());
@@ -645,7 +689,7 @@ void cSpectrumSceneWidget::redrawScene() {
 						}
 					}
 					else {
-						tmpvisibleneutralloss = "-" + visibleneutralloss;
+						tmpvisibleneutralloss = " -" + visibleneutralloss;
 						tmpposition = hits.back().find(tmpvisibleneutralloss);
 						if (tmpposition == string::npos) {
 							popit = true;
@@ -694,7 +738,7 @@ void cSpectrumSceneWidget::redrawScene() {
 
 			popit = false;
 
-			if (parameters->mode != dereplication) {
+			if ((parameters->mode == denovoengine) || (parameters->mode == singlecomparison) || (parameters->mode == databasesearch)) {
 
 				if (visibleionseriespart1.compare("") != 0) {
 					tmppos = hits.back().find(visibleionseriespart1);
@@ -727,8 +771,8 @@ void cSpectrumSceneWidget::redrawScene() {
 
 				if (visibleneutralloss.compare("all") != 0) {
 					if (visibleneutralloss.compare("none") == 0) {
-						for (int j = 0; j < (int)parameters->neutrallossesfortheoreticalspectra.size(); j++) {
-							tmpvisibleneutralloss = "-" + parameters->neutrallossesdefinitions[parameters->neutrallossesfortheoreticalspectra[j]].summary;
+						for (auto& it : localneutrallosses) {
+							tmpvisibleneutralloss = " -" + it;
 							tmpposition = hits.back().find(tmpvisibleneutralloss);
 							if (tmpposition != string::npos) {
 								tmpstr = hits.back().substr(tmpposition + tmpvisibleneutralloss.size());
@@ -740,7 +784,7 @@ void cSpectrumSceneWidget::redrawScene() {
 						}
 					}
 					else {
-						tmpvisibleneutralloss = "-" + visibleneutralloss;
+						tmpvisibleneutralloss = " -" + visibleneutralloss;
 						tmpposition = hits.back().find(tmpvisibleneutralloss);
 						if (tmpposition == string::npos) {
 							popit = true;
@@ -797,7 +841,7 @@ void cSpectrumSceneWidget::redrawScene() {
 				text = scene->addText("");
 				text->setDefaultTextColor(QColor(Qt::red));
 				text->setFont(myFont);
-				if (parameters->mode == dereplication) {
+				if ((parameters->mode == dereplication) || (parameters->mode == compoundsearch)) {
 					text->setTextInteractionFlags(Qt::TextBrowserInteraction);
 					text->setOpenExternalLinks(true);
 				}
@@ -846,7 +890,7 @@ void cSpectrumSceneWidget::redrawScene() {
 
 
 	// raw data (intersections with other objects are not tested)
-	if ((maxintensity > 0) && parameters->useprofiledata && ((parameters->peaklistfileformat == baf) || ((parameters->mode == dereplication) && (parameters->peaklistfileformat == imzML))) && rawdatastate && (rawdatapeaklist->size() > 0)) {
+	if ((maxintensity > 0) && parameters->useprofiledata && ((parameters->peaklistfileformat == baf) || (parameters->peaklistfileformat == dat) || (parameters->peaklistfileformat == mzML) || (parameters->peaklistfileformat == raw) || (((parameters->mode == dereplication) || (parameters->mode == compoundsearch)) && (parameters->peaklistfileformat == imzML))) && rawdatastate && (rawdatapeaklist->size() > 0)) {
 
 		QPainterPath rpath;
 		int rx, ry, lastrx, lastry;
@@ -888,10 +932,51 @@ void cSpectrumSceneWidget::redrawScene() {
 
 
 	scene->removeItem(zoomgroup);
+	scene->removeItem(cursorsimpletextitem);
+
+	if (calledbyresizeevent) {
+		oldwidth.push_back(origwidth);
+		oldheight.push_back(origheight);
+	}
+	else {
+		oldwidth.clear();
+		oldheight.clear();
+	}
+
+	bool blocksignal = false;
+	// detection of cyclic calls redrawScene<->resizeEvent
+	if ((oldwidth.size() == 4) && (oldheight.size() == 4)) {
+		if ((oldwidth[3] == oldwidth[1]) && (oldheight[3] == oldheight[1]) && (oldwidth[2] == oldwidth[0]) && (oldheight[2] == oldheight[0])) {
+			blocksignal = true;
+		}
+	}
+	
+	if (blocksignal) {
+		scene->blockSignals(true);
+	}
+	
 	scene->setSceneRect(scene->itemsBoundingRect());
+	
+	if (blocksignal) {
+		scene->blockSignals(false);
+	}
+
 	zoomgroup->setVisible(false);
 	scene->addItem(zoomgroup);
 
+	cursorsimpletextitem->setVisible(false);
+	scene->addItem(cursorsimpletextitem);
+
+	while (oldwidth.size() > 3) {
+		oldwidth.pop_front();
+	}
+
+	while (oldheight.size() > 3) {
+		oldheight.pop_front();
+	}
+
+	calledbyresizeevent = false;
+
 }
 
 
@@ -972,6 +1057,43 @@ void cSpectrumSceneWidget::calculateMinMaxMZ() {
 }
 
 
+double cSpectrumSceneWidget::getMaximumIntensity() {
+	double maxintensity = 0;
+	double rawdatamaxintensity = 0;
+
+	// get the maximum intensity in the interval <minmzratio, maxmzratio>
+	if (parameters->useprofiledata && ((parameters->peaklistfileformat == baf) || (parameters->peaklistfileformat == dat) || (parameters->peaklistfileformat == mzML) || (parameters->peaklistfileformat == raw) || (((parameters->mode == dereplication) || (parameters->mode == compoundsearch)) && (parameters->peaklistfileformat == imzML))) && rawdatastate && (rawdatapeaklist->size() > 0)) {
+		if (absoluteintensity) {
+			maxintensity = theoreticalspectrum->getExperimentalSpectrum().getMaximumAbsoluteIntensityFromMZInterval(minmzratio, maxmzratio, false, false, other, false);
+		}
+		else {
+			maxintensity = theoreticalspectrum->getExperimentalSpectrum().getMaximumRelativeIntensityFromMZInterval(minmzratio, maxmzratio, false, false, other, false);
+		}
+
+		if (absoluteintensity) {
+			rawdatamaxintensity = rawdatapeaklist->getMaximumAbsoluteIntensityFromMZInterval(minmzratio, maxmzratio, false, false, other, false);
+		}
+		else {
+			rawdatamaxintensity = rawdatapeaklist->getMaximumRelativeIntensityFromMZInterval(minmzratio, maxmzratio, false, false, other, false);
+		}
+
+		if (maxintensity == 0) {
+			maxintensity = rawdatamaxintensity;
+		}
+	}
+	else {
+		if (absoluteintensity) {
+			maxintensity = theoreticalspectrum->getExperimentalSpectrum().getMaximumAbsoluteIntensityFromMZInterval(minmzratio, maxmzratio, hidematched, hideunmatched, parameters->peptidetype, hidescrambled);
+		}
+		else {
+			maxintensity = theoreticalspectrum->getExperimentalSpectrum().getMaximumRelativeIntensityFromMZInterval(minmzratio, maxmzratio, hidematched, hideunmatched, parameters->peptidetype, hidescrambled);
+		}
+	}
+
+	return maxintensity;
+}
+
+
 void cSpectrumSceneWidget::zoomIn() {
 	if (currentscale < 32) {
 		currentscale += factor;
@@ -1023,6 +1145,7 @@ void cSpectrumSceneWidget::setMZInterval(double minmz, double maxmz) {
 	emit updateMZInterval(minmzratio, maxmzratio);
 
 	redrawScene();
+	viewport()->update();
 }
 
 
diff --git a/CycloBranch/gui/cSpectrumSceneWidget.h b/CycloBranch/gui/cSpectrumSceneWidget.h
index 62fa5ea..b650252 100644
--- a/CycloBranch/gui/cSpectrumSceneWidget.h
+++ b/CycloBranch/gui/cSpectrumSceneWidget.h
@@ -164,6 +164,8 @@ class cSpectrumSceneWidget : public QGraphicsView
 	QGraphicsRectItem* zoomrect;
 	QGraphicsSimpleTextItem* zoomsimpletextitem;
 
+	QGraphicsSimpleTextItem* cursorsimpletextitem;
+
 	cParameters* parameters;
 	cTheoreticalSpectrum* theoreticalspectrum;
 	cPeaksList* rawdatapeaklist;
@@ -174,6 +176,10 @@ class cSpectrumSceneWidget : public QGraphicsView
 	int origwidth;
 	int origheight;
 
+	bool calledbyresizeevent;
+	deque<int> oldwidth;
+	deque<int> oldheight;
+
 	string visibleionseriespart1;
 	string visibleionseriespart2;
 	string visibleneutralloss;
@@ -214,6 +220,9 @@ class cSpectrumSceneWidget : public QGraphicsView
 	int getXPositionFromMZRatio(double mzratio, int w);
 
 
+	double getIntensityFromYPosition(int y, int h);
+
+
 	void redrawScene();
 
 
@@ -223,6 +232,9 @@ class cSpectrumSceneWidget : public QGraphicsView
 	void calculateMinMaxMZ();
 
 
+	double getMaximumIntensity();
+
+
 signals:
 
 
diff --git a/CycloBranch/gui/cSummaryPeaksTableProxyModel.cpp b/CycloBranch/gui/cSummaryPeaksTableProxyModel.cpp
index 498c844..8dd745d 100644
--- a/CycloBranch/gui/cSummaryPeaksTableProxyModel.cpp
+++ b/CycloBranch/gui/cSummaryPeaksTableProxyModel.cpp
@@ -10,12 +10,17 @@ cSummaryPeaksTableProxyModel::cSummaryPeaksTableProxyModel(QObject *parent) : QS
 }
 
 
-void cSummaryPeaksTableProxyModel::initialize(eModeType mode, ePeakListFileFormat peaklistfileformat, bool generateisotopepattern, QComboBox* rowsfiltercombobox, QComboBox* rowsfiltercomparatorcombobox) {
+void cSummaryPeaksTableProxyModel::initialize(eModeType mode, ePeakListFileFormat peaklistfileformat, bool generateisotopepattern, QComboBox* rowsfilteroperator, QComboBox* rowsfiltercombobox1, QComboBox* rowsfiltercomparatorcombobox1, QLineEdit* rowsfilterline1, QComboBox* rowsfiltercombobox2, QComboBox* rowsfiltercomparatorcombobox2, QLineEdit* rowsfilterline2) {
 	this->mode = mode;
 	this->peaklistfileformat = peaklistfileformat;
 	this->generateisotopepattern = generateisotopepattern;
-	this->rowsfiltercombobox = rowsfiltercombobox;
-	this->rowsfiltercomparatorcombobox = rowsfiltercomparatorcombobox;
+	this->filteroperator = rowsfilteroperator;
+	this->filtercombobox1 = rowsfiltercombobox1;
+	this->filtercomparatorcombobox1 = rowsfiltercomparatorcombobox1;
+	this->filterline1 = rowsfilterline1;
+	this->filtercombobox2 = rowsfiltercombobox2;
+	this->filtercomparatorcombobox2 = rowsfiltercomparatorcombobox2;
+	this->filterline2 = rowsfilterline2;
 }
 
 
@@ -36,7 +41,7 @@ bool cSummaryPeaksTableProxyModel::filterAcceptsRow(int sourceRow, const QModelI
 	bool checkrow = false;
 	int x, y;
 
-	if ((mode == dereplication) && ((peaklistfileformat == mis) || (peaklistfileformat == imzML))) {
+	if (((mode == dereplication) || (mode == compoundsearch)) && ((peaklistfileformat == mis) || (peaklistfileformat == imzML))) {
 		x = sourceModel()->data(sourceModel()->index(sourceRow, 1)).toInt();
 		y = sourceModel()->data(sourceModel()->index(sourceRow, 2)).toInt();
 
@@ -52,120 +57,59 @@ bool cSummaryPeaksTableProxyModel::filterAcceptsRow(int sourceRow, const QModelI
 		return false;
 	}
 
-	if (filterRegExp().isEmpty()) {
+	if (filterline1->text().isEmpty() && filterline2->text().isEmpty()) {
 		return true;
 	}
 
-	int col = rowsfiltercombobox->currentIndex();
-
-	if (sourceModel()->data(sourceModel()->index(sourceRow, col, sourceParent)).type() == QVariant::ByteArray) {
-		switch (rowsfiltercomparatorcombobox->currentIndex()) {
-			case 0:
-				if (sourceModel()->data(sourceModel()->index(sourceRow, col, sourceParent)).toDouble() == filterRegExp().pattern().toDouble()) {
-					return true;
-				}
-				break;
-			case 1:
-				if (sourceModel()->data(sourceModel()->index(sourceRow, col, sourceParent)).toDouble() < filterRegExp().pattern().toDouble()) {
-					return true;
-				}
-				break;
-			case 2:
-				if (sourceModel()->data(sourceModel()->index(sourceRow, col, sourceParent)).toDouble() <= filterRegExp().pattern().toDouble()) {
-					return true;
-				}
-				break;
-			case 3:
-				if (sourceModel()->data(sourceModel()->index(sourceRow, col, sourceParent)).toDouble() > filterRegExp().pattern().toDouble()) {
-					return true;
-				}
-				break;
-			case 4:
-				if (sourceModel()->data(sourceModel()->index(sourceRow, col, sourceParent)).toDouble() >= filterRegExp().pattern().toDouble()) {
-					return true;
-				}
-				break;
-			default:
-				break;
+	int col1 = filtercombobox1->currentIndex();
+	int col2 = filtercombobox2->currentIndex();
+
+	bool result1 = false;
+	bool result2 = false;
+
+	if (!filterline1->text().isEmpty()) {
+		if (sourceModel()->data(sourceModel()->index(sourceRow, col1, sourceParent)).type() == QVariant::ByteArray) {
+			result1 = proxyModelCheckDouble(sourceModel(), filtercomparatorcombobox1->currentIndex(), sourceRow, col1, filterline1->text(), sourceParent);
 		}
-	}
-	
-	if (sourceModel()->data(sourceModel()->index(sourceRow, col, sourceParent)).type() == QVariant::String) {
-
-		string itemstr = sourceModel()->data(sourceModel()->index(sourceRow, col, sourceParent)).toString().toStdString();
-		QString qstr = stripHTML(itemstr).c_str();
-
-		switch (rowsfiltercomparatorcombobox->currentIndex()) {
-			case 0:
-				if (wholeword) {
-					if (qstr.compare(filterRegExp().pattern(), filterCaseSensitivity()) == 0) {
-						return true;
-					}
-				}
-				else {
-					if (qstr.contains(filterRegExp())) {
-						return true;
-					}
-				}
-				break;
-			case 1:
-				if (qstr.compare(filterRegExp().pattern(), filterCaseSensitivity()) < 0) {
-					return true;
-				}
-				break;
-			case 2:
-				if (qstr.compare(filterRegExp().pattern(), filterCaseSensitivity()) <= 0) {
-					return true;
-				}
-				break;
-			case 3:
-				if (qstr.compare(filterRegExp().pattern(), filterCaseSensitivity()) > 0) {
-					return true;
-				}
-				break;
-			case 4:
-				if (qstr.compare(filterRegExp().pattern(), filterCaseSensitivity()) >= 0) {
-					return true;
-				}
-				break;
-			default:
-				break;
+
+		if (sourceModel()->data(sourceModel()->index(sourceRow, col1, sourceParent)).type() == QVariant::String) {
+			QString qstr = sourceModel()->data(sourceModel()->index(sourceRow, col1, sourceParent)).toString();
+			result1 = proxyModelCheckString(sourceModel(), filtercomparatorcombobox1->currentIndex(), sourceRow, col1, qstr, filterline1->text(), sourceParent, wholeword, filterCaseSensitivity());
+		}
+
+		if (sourceModel()->data(sourceModel()->index(sourceRow, col1, sourceParent)).type() == QVariant::Int) {
+			result1 = proxyModelCheckInt(sourceModel(), filtercomparatorcombobox1->currentIndex(), sourceRow, col1, filterline1->text(), sourceParent);
 		}
 	}
 
-	if (sourceModel()->data(sourceModel()->index(sourceRow, col, sourceParent)).type() == QVariant::Int) {
-		switch (rowsfiltercomparatorcombobox->currentIndex()) {
-			case 0:
-				if (sourceModel()->data(sourceModel()->index(sourceRow, col, sourceParent)).toInt() == filterRegExp().pattern().toInt()) {
-					return true;
-				}
-				break;
-			case 1:
-				if (sourceModel()->data(sourceModel()->index(sourceRow, col, sourceParent)).toInt() < filterRegExp().pattern().toInt()) {
-					return true;
-				}
-				break;
-			case 2:
-				if (sourceModel()->data(sourceModel()->index(sourceRow, col, sourceParent)).toInt() <= filterRegExp().pattern().toInt()) {
-					return true;
-				}
-				break;
-			case 3:
-				if (sourceModel()->data(sourceModel()->index(sourceRow, col, sourceParent)).toInt() > filterRegExp().pattern().toInt()) {
-					return true;
-				}
-				break;
-			case 4:
-				if (sourceModel()->data(sourceModel()->index(sourceRow, col, sourceParent)).toInt() >= filterRegExp().pattern().toInt()) {
-					return true;
-				}
-				break;
-			default:
-				break;
+	if (!filterline2->text().isEmpty()) {
+		if (sourceModel()->data(sourceModel()->index(sourceRow, col2, sourceParent)).type() == QVariant::ByteArray) {
+			result2 = proxyModelCheckDouble(sourceModel(), filtercomparatorcombobox2->currentIndex(), sourceRow, col2, filterline2->text(), sourceParent);
+		}
+
+		if (sourceModel()->data(sourceModel()->index(sourceRow, col2, sourceParent)).type() == QVariant::String) {
+			QString qstr = sourceModel()->data(sourceModel()->index(sourceRow, col2, sourceParent)).toString();
+			result2 = proxyModelCheckString(sourceModel(), filtercomparatorcombobox2->currentIndex(), sourceRow, col2, qstr, filterline2->text(), sourceParent, wholeword, filterCaseSensitivity());
 		}
+
+		if (sourceModel()->data(sourceModel()->index(sourceRow, col2, sourceParent)).type() == QVariant::Int) {
+			result2 = proxyModelCheckInt(sourceModel(), filtercomparatorcombobox2->currentIndex(), sourceRow, col2, filterline2->text(), sourceParent);
+		}
+	}
+
+	if (!filterline1->text().isEmpty() && filterline2->text().isEmpty()) {
+		return result1;
+	}
+
+	if (filterline1->text().isEmpty() && !filterline2->text().isEmpty()) {
+		return result2;
+	}
+
+	if (filteroperator->currentIndex() == 0) {
+		return result1 || result2;
 	}
 
-    return false;
+	return result1 && result2;
 }
 
 
diff --git a/CycloBranch/gui/cSummaryPeaksTableProxyModel.h b/CycloBranch/gui/cSummaryPeaksTableProxyModel.h
index 3adaaef..36b1c82 100644
--- a/CycloBranch/gui/cSummaryPeaksTableProxyModel.h
+++ b/CycloBranch/gui/cSummaryPeaksTableProxyModel.h
@@ -11,6 +11,7 @@
 #include <QVariant>
 #include <QSortFilterProxyModel>
 #include <QComboBox>
+#include <QLineEdit>
 #include "core/cParameters.h"
 
 
@@ -26,10 +27,16 @@ class cSummaryPeaksTableProxyModel : public QSortFilterProxyModel {
 	eModeType mode;
 	ePeakListFileFormat peaklistfileformat;
 	bool generateisotopepattern;
-	QComboBox* rowsfiltercombobox;
-	QComboBox* rowsfiltercomparatorcombobox;
+	QComboBox* filteroperator;
+	QComboBox* filtercombobox1;
+	QComboBox* filtercomparatorcombobox1;
+	QLineEdit* filterline1;
+	QComboBox* filtercombobox2;
+	QComboBox* filtercomparatorcombobox2;
+	QLineEdit* filterline2;
 	bool wholeword;
 
+
 public:
 
 	/**
@@ -68,10 +75,15 @@ class cSummaryPeaksTableProxyModel : public QSortFilterProxyModel {
 		\param mode program mode
 		\param peaklistfileformat peaklist format
 		\param generateisotopepattern true if full isotope patterns are generated; false otherwise
-		\param rowsfiltercombobox reference to the combobox with selection of columns
-		\param rowsfiltercomparatorcombobox reference to the combobox with selection of comparator
-	*/ 
-	void initialize(eModeType mode, ePeakListFileFormat peaklistfileformat, bool generateisotopepattern, QComboBox* rowsfiltercombobox, QComboBox* rowsfiltercomparatorcombobox);
+		\param rowsfilteroperator reference to the combobox with operator selection
+		\param rowsfiltercombobox1 reference to the combobox with selection of columns
+		\param rowsfiltercomparatorcombobox1 reference to the combobox with selection of comparator
+		\param rowsfilterline1 reference to a text field
+		\param rowsfiltercombobox2 reference to the combobox with selection of columns
+		\param rowsfiltercomparatorcombobox2 reference to the combobox with selection of comparator
+		\param rowsfilterline2 reference to a text field
+	*/
+	void initialize(eModeType mode, ePeakListFileFormat peaklistfileformat, bool generateisotopepattern, QComboBox* rowsfilteroperator, QComboBox* rowsfiltercombobox1, QComboBox* rowsfiltercomparatorcombobox1, QLineEdit* rowsfilterline1, QComboBox* rowsfiltercombobox2, QComboBox* rowsfiltercomparatorcombobox2, QLineEdit* rowsfilterline2);
 
 
 	/**
diff --git a/CycloBranch/gui/cSummaryPeaksTableWidget.cpp b/CycloBranch/gui/cSummaryPeaksTableWidget.cpp
index 4768a74..cd01924 100644
--- a/CycloBranch/gui/cSummaryPeaksTableWidget.cpp
+++ b/CycloBranch/gui/cSummaryPeaksTableWidget.cpp
@@ -23,9 +23,11 @@
 
 
 cSummaryPeaksTableWidget::cSummaryPeaksTableWidget(QWidget* parent) {
+	title = "Summary Table of Matched Peaks";
+
 	this->parent = parent;
 
-	setWindowTitle("Summary Table of Matched Peaks");
+	setWindowTitle(title);
 	setWindowIcon(QIcon(":/images/icons/43.png"));
 
 	menuBar = new QMenuBar(this);
@@ -33,22 +35,71 @@ cSummaryPeaksTableWidget::cSummaryPeaksTableWidget(QWidget* parent) {
 	menuFile = new QMenu(tr("&File"), this);
 	menuHelp = new QMenu(tr("&Help"), this);
 
-	rowsfiltercombobox = new QComboBox();
-	rowsfiltercombobox->setToolTip("Column to be Searched");
-	rowsfiltercombobox->setSizeAdjustPolicy(QComboBox::AdjustToContents);
-
-	rowsfiltercomparatorcombobox = new QComboBox();
-	rowsfiltercomparatorcombobox->setToolTip("Type of Comparison");
-	rowsfiltercomparatorcombobox->addItem("=");
-	rowsfiltercomparatorcombobox->addItem("<");
-	rowsfiltercomparatorcombobox->addItem("<=");
-	rowsfiltercomparatorcombobox->addItem(">");
-	rowsfiltercomparatorcombobox->addItem(">=");
-	rowsfiltercomparatorcombobox->setSizeAdjustPolicy(QComboBox::AdjustToContents);
-
-	rowsfilterline = new QLineEdit();
-	rowsfilterline->setMinimumWidth(300);
-	rowsfilterline->setToolTip("Text to Find");
+	rowsfilteroperator = new QComboBox();
+	rowsfilteroperator->setToolTip("OR = any condition must be met; AND = all conditions must be met.");
+	rowsfilteroperator->addItem("OR");
+	rowsfilteroperator->addItem("AND");
+	rowsfilteroperator->setSizeAdjustPolicy(QComboBox::AdjustToContents);
+
+	rowsfiltercombobox1 = new QComboBox();
+	rowsfiltercombobox1->setToolTip("Column to be Searched");
+	rowsfiltercombobox1->setSizeAdjustPolicy(QComboBox::AdjustToContents);
+
+	rowsfiltercomparatorcombobox1 = new QComboBox();
+	rowsfiltercomparatorcombobox1->setToolTip("Type of Comparison");
+	rowsfiltercomparatorcombobox1->addItem("=");
+	rowsfiltercomparatorcombobox1->addItem("<");
+	rowsfiltercomparatorcombobox1->addItem("<=");
+	rowsfiltercomparatorcombobox1->addItem(">");
+	rowsfiltercomparatorcombobox1->addItem(">=");
+	rowsfiltercomparatorcombobox1->setSizeAdjustPolicy(QComboBox::AdjustToContents);
+
+	rowsfilterstringlistmodel1 = new QStringListModel();
+	rowsfilterlinecompleter1 = new QCompleter();
+	rowsfilterlinecompleter1->setModel(rowsfilterstringlistmodel1);
+	rowsfilterlinecompleter1->setCaseSensitivity(Qt::CaseInsensitive);
+	rowsfilterlinecompleter1->setCompletionMode(QCompleter::UnfilteredPopupCompletion);
+
+	rowsfilterline1 = new QLineEdit();
+	rowsfilterline1->setMinimumWidth(150);
+	rowsfilterline1->setToolTip("Text to Find");
+	rowsfilterline1->setCompleter(rowsfilterlinecompleter1);
+
+	rowsfilterleft1 = new QPushButton("<");
+	rowsfilterleft1->setMaximumWidth(25);
+
+	rowsfilterright1 = new QPushButton(">");
+	rowsfilterright1->setMaximumWidth(25);
+
+	rowsfiltercombobox2 = new QComboBox();
+	rowsfiltercombobox2->setToolTip("Column to be Searched");
+	rowsfiltercombobox2->setSizeAdjustPolicy(QComboBox::AdjustToContents);
+
+	rowsfiltercomparatorcombobox2 = new QComboBox();
+	rowsfiltercomparatorcombobox2->setToolTip("Type of Comparison");
+	rowsfiltercomparatorcombobox2->addItem("=");
+	rowsfiltercomparatorcombobox2->addItem("<");
+	rowsfiltercomparatorcombobox2->addItem("<=");
+	rowsfiltercomparatorcombobox2->addItem(">");
+	rowsfiltercomparatorcombobox2->addItem(">=");
+	rowsfiltercomparatorcombobox2->setSizeAdjustPolicy(QComboBox::AdjustToContents);
+
+	rowsfilterstringlistmodel2 = new QStringListModel();
+	rowsfilterlinecompleter2 = new QCompleter();
+	rowsfilterlinecompleter2->setModel(rowsfilterstringlistmodel2);
+	rowsfilterlinecompleter2->setCaseSensitivity(Qt::CaseInsensitive);
+	rowsfilterlinecompleter2->setCompletionMode(QCompleter::UnfilteredPopupCompletion);
+
+	rowsfilterline2 = new QLineEdit();
+	rowsfilterline2->setMinimumWidth(150);
+	rowsfilterline2->setToolTip("Text to Find");
+	rowsfilterline2->setCompleter(rowsfilterlinecompleter2);
+
+	rowsfilterleft2 = new QPushButton("<");
+	rowsfilterleft2->setMaximumWidth(25);
+
+	rowsfilterright2 = new QPushButton(">");
+	rowsfilterright2->setMaximumWidth(25);
 
 	rowsfiltercasesensitive = new QCheckBox();
 	rowsfiltercasesensitive->setToolTip("Case Sensitive");
@@ -66,11 +117,23 @@ cSummaryPeaksTableWidget::cSummaryPeaksTableWidget(QWidget* parent) {
 	rowsfilterclearbutton->setShortcut(QKeySequence(Qt::CTRL + Qt::Key_R));
 
 	rowsfilterhbox = new QHBoxLayout();
-	rowsfilterhbox->addWidget(rowsfiltercombobox);
+	rowsfilterhbox->addWidget(rowsfiltercombobox1);
+	rowsfilterhbox->addSpacing(10);
+	rowsfilterhbox->addWidget(rowsfiltercomparatorcombobox1);
+	rowsfilterhbox->addSpacing(10);
+	rowsfilterhbox->addWidget(rowsfilterline1);
+	rowsfilterhbox->addWidget(rowsfilterleft1);
+	rowsfilterhbox->addWidget(rowsfilterright1);
+	rowsfilterhbox->addSpacing(10);
+	rowsfilterhbox->addWidget(rowsfilteroperator);
 	rowsfilterhbox->addSpacing(10);
-	rowsfilterhbox->addWidget(rowsfiltercomparatorcombobox);
+	rowsfilterhbox->addWidget(rowsfiltercombobox2);
 	rowsfilterhbox->addSpacing(10);
-	rowsfilterhbox->addWidget(rowsfilterline);
+	rowsfilterhbox->addWidget(rowsfiltercomparatorcombobox2);
+	rowsfilterhbox->addSpacing(10);
+	rowsfilterhbox->addWidget(rowsfilterline2);
+	rowsfilterhbox->addWidget(rowsfilterleft2);
+	rowsfilterhbox->addWidget(rowsfilterright2);
 	rowsfilterhbox->addSpacing(10);
 	rowsfilterhbox->addWidget(rowsfiltercasesensitive);
 	rowsfilterhbox->addSpacing(10);
@@ -141,6 +204,11 @@ cSummaryPeaksTableWidget::cSummaryPeaksTableWidget(QWidget* parent) {
 
 	setMenuBar(menuBar);
 
+	connect(rowsfilterleft1, SIGNAL(released()), this, SLOT(rowsFilterLeft1Slot()));
+	connect(rowsfilterright1, SIGNAL(released()), this, SLOT(rowsFilterRight1Slot()));
+	connect(rowsfilterleft2, SIGNAL(released()), this, SLOT(rowsFilterLeft2Slot()));
+	connect(rowsfilterright2, SIGNAL(released()), this, SLOT(rowsFilterRight2Slot()));
+
 	connect(rowsfilterbutton, SIGNAL(released()), this, SLOT(filterRows()));
 	connect(rowsfilterclearbutton, SIGNAL(released()), this, SLOT(resetFilter()));
 
@@ -152,7 +220,7 @@ cSummaryPeaksTableWidget::cSummaryPeaksTableWidget(QWidget* parent) {
 
 	setCentralWidget(mainwidget);
 
-	resize(1280, 780);
+	resize(defaultwinsizex, defaultwinsizey);
 
 	lastdirexporttocsv = "./";
 	lastdirexportstatisticstocsv = "./";
@@ -164,9 +232,21 @@ cSummaryPeaksTableWidget::cSummaryPeaksTableWidget(QWidget* parent) {
 cSummaryPeaksTableWidget::~cSummaryPeaksTableWidget() {
 	deleteTable();
 	
-	delete rowsfiltercombobox;
-	delete rowsfiltercomparatorcombobox;
-	delete rowsfilterline;
+	delete rowsfilteroperator;
+	delete rowsfiltercombobox1;
+	delete rowsfiltercomparatorcombobox1;
+	delete rowsfilterstringlistmodel1;
+	delete rowsfilterlinecompleter1;
+	delete rowsfilterline1;
+	delete rowsfilterleft1;
+	delete rowsfilterright1;
+	delete rowsfiltercombobox2;
+	delete rowsfiltercomparatorcombobox2;
+	delete rowsfilterstringlistmodel2;
+	delete rowsfilterlinecompleter2;
+	delete rowsfilterline2;
+	delete rowsfilterleft2;
+	delete rowsfilterright2;
 	delete rowsfiltercasesensitive;
 	delete rowsfilterwholeword;
 	delete rowsfilterbutton;
@@ -231,7 +311,7 @@ bool cSummaryPeaksTableWidget::prepareToShow(QStandardItemModel* resultsstandard
 
 	if (thpeakscount > 1000000) {
 		QMessageBox::StandardButton reply;
-		string msg = "The table contains " + to_string(thpeakscount) + " rows and might not fit into the main memory. Do you with to continue ?\n\nTip: Re-run the search using adjusted search settings to limit the number of rows. You may increase the minimum threshold of relative peak intensity, the minimum m/z ratio, decrease the m/z error tolerance or limit the number of selected ion types in theoretical spectra.";
+		string msg = "The table contains " + to_string(thpeakscount) + " rows and might not fit into the main memory. Do you wish to continue ?\n\nTip: Re-run the search using adjusted search settings to limit the number of rows. You may increase the minimum threshold of relative peak intensity, the minimum m/z ratio, decrease the m/z error tolerance or limit the number of selected ion types in theoretical spectra.";
 		reply = QMessageBox::question(this, appname, msg.c_str(), QMessageBox::Yes | QMessageBox::No);
 		if (reply == QMessageBox::No) {
 			return false;
@@ -242,12 +322,12 @@ bool cSummaryPeaksTableWidget::prepareToShow(QStandardItemModel* resultsstandard
 
 	resetFilter();
 	deleteTable();
-	proxymodel->initialize(parameters->mode, parameters->peaklistfileformat, parameters->generateisotopepattern, rowsfiltercombobox, rowsfiltercomparatorcombobox);
+	proxymodel->initialize(parameters->mode, parameters->peaklistfileformat, parameters->generateisotopepattern, rowsfilteroperator, rowsfiltercombobox1, rowsfiltercomparatorcombobox1, rowsfilterline1, rowsfiltercombobox2, rowsfiltercomparatorcombobox2, rowsfilterline2);
 
 	coordinates.clear();
 
 	// prepare the header
-	if (parameters->mode == dereplication) {
+	if ((parameters->mode == dereplication) || (parameters->mode == compoundsearch)) {
 		if ((parameters->peaklistfileformat == mis) || (parameters->peaklistfileformat == imzML)) {
 			if (parameters->generateisotopepattern) {
 				databasemodel->setColumnCount(15);
@@ -258,10 +338,10 @@ bool cSummaryPeaksTableWidget::prepareToShow(QStandardItemModel* resultsstandard
 		}
 		else {
 			if (parameters->generateisotopepattern) {
-				databasemodel->setColumnCount(13);
+				databasemodel->setColumnCount(14);
 			}
 			else {
-				databasemodel->setColumnCount(10);
+				databasemodel->setColumnCount(11);
 			}
 		}
 	}
@@ -287,7 +367,7 @@ bool cSummaryPeaksTableWidget::prepareToShow(QStandardItemModel* resultsstandard
 	database->setItemDelegateForColumn(0, new QItemDelegate());
 
 	int currentcolumn = 1;
-	if (parameters->mode == dereplication) {
+	if ((parameters->mode == dereplication) || (parameters->mode == compoundsearch)) {
 		if ((parameters->peaklistfileformat == mis) || (parameters->peaklistfileformat == imzML)) {
 			iontypecol = 3;
 
@@ -301,6 +381,12 @@ bool cSummaryPeaksTableWidget::prepareToShow(QStandardItemModel* resultsstandard
 			database->setItemDelegateForColumn(currentcolumn, new QItemDelegate());
 			currentcolumn++;
 		}
+		else {
+			databasemodel->setHorizontalHeaderItem(currentcolumn, new QStandardItem());
+			databasemodel->horizontalHeaderItem(currentcolumn)->setText("Time");
+			database->setItemDelegateForColumn(currentcolumn, new QItemDelegate());
+			currentcolumn++;
+		}
 
 		databasemodel->setHorizontalHeaderItem(currentcolumn, new QStandardItem());
 		if (parameters->generateisotopepattern) {
@@ -320,7 +406,7 @@ bool cSummaryPeaksTableWidget::prepareToShow(QStandardItemModel* resultsstandard
 		currentcolumn++;
 	}
 
-	if (parameters->mode != dereplication) {
+	if ((parameters->mode == denovoengine) || (parameters->mode == singlecomparison) || (parameters->mode == databasesearch)) {
 		databasemodel->setHorizontalHeaderItem(currentcolumn, new QStandardItem());
 		databasemodel->horizontalHeaderItem(currentcolumn)->setText("Fragment Type");
 		database->setItemDelegateForColumn(currentcolumn, new QItemDelegate());
@@ -359,7 +445,7 @@ bool cSummaryPeaksTableWidget::prepareToShow(QStandardItemModel* resultsstandard
 	database->setItemDelegateForColumn(currentcolumn, new QItemDelegate());
 	currentcolumn++;
 
-	if (parameters->mode == dereplication) {
+	if ((parameters->mode == dereplication) || (parameters->mode == compoundsearch)) {
 		if (parameters->generateisotopepattern) {
 			databasemodel->setHorizontalHeaderItem(currentcolumn, new QStandardItem());
 			databasemodel->horizontalHeaderItem(currentcolumn)->setText("Score");
@@ -409,14 +495,25 @@ bool cSummaryPeaksTableWidget::prepareToShow(QStandardItemModel* resultsstandard
 		currentcolumn++;
 	}
 
-	rowsfiltercombobox->clear();
+	rowsfiltercombobox1->clear();
+	rowsfiltercombobox2->clear();
 	for (int i = 0; i < databasemodel->columnCount(); i++) {
 		database->resizeColumnToContents(i);
-		if ((parameters->mode != dereplication) || ((parameters->mode == dereplication) && (i < databasemodel->columnCount() - 1))) {
-			rowsfiltercombobox->addItem(databasemodel->horizontalHeaderItem(i)->text());
+		if (((parameters->mode == denovoengine) || (parameters->mode == singlecomparison) || (parameters->mode == databasesearch)) ||
+			(((parameters->mode == dereplication) || (parameters->mode == compoundsearch)) && (i < databasemodel->columnCount() - 1))) {
+			rowsfiltercombobox1->addItem(databasemodel->horizontalHeaderItem(i)->text());
+			rowsfiltercombobox2->addItem(databasemodel->horizontalHeaderItem(i)->text());
 		}
 	}
 
+	if ((parameters->mode == dereplication) || (parameters->mode == compoundsearch)) {
+		rowsfiltercombobox1->setCurrentIndex(rowsfiltercombobox1->count() - 1);
+		rowsfiltercombobox2->setCurrentIndex(rowsfiltercombobox2->count() - 1);
+
+		rowsfiltercomparatorcombobox1->setCurrentIndex(0);
+		rowsfiltercomparatorcombobox2->setCurrentIndex(0);
+	}
+
 
 	// fill new data
 	QProgressDialog* progress;
@@ -444,10 +541,12 @@ bool cSummaryPeaksTableWidget::prepareToShow(QStandardItemModel* resultsstandard
 	QBrush brush;
 	brush.setColor(QColor(0, 0, 0));
 
+	set<QString> completernameset;
+
 	for (int i = 0; i < spectracount; i++) {
 
 		if (!resultsproxymodel->mapFromSource(resultsstandardmodel->index(i, 0)).isValid()) {
-			if ((parameters->mode == dereplication) && (parameters->peaklistfileformat != mis) && (parameters->peaklistfileformat != imzML)) {
+			if (((parameters->mode == dereplication) || (parameters->mode == compoundsearch)) && (parameters->peaklistfileformat != mis) && (parameters->peaklistfileformat != imzML)) {
 				cPeak emptypeak;
 				emptypeak.mzratio = (double)(eicchromatogram.size() + 1);
 				emptypeak.absoluteintensity = 0;
@@ -458,7 +557,7 @@ bool cSummaryPeaksTableWidget::prepareToShow(QStandardItemModel* resultsstandard
 
 		spectrumindex = resultsstandardmodel->item(i, 1)->data(Qt::DisplayRole).toInt() - 1;
 
-		if ((parameters->mode == dereplication) && (parameters->peaklistfileformat != mis) && (parameters->peaklistfileformat != imzML)) {
+		if (((parameters->mode == dereplication) || (parameters->mode == compoundsearch)) && (parameters->peaklistfileformat != mis) && (parameters->peaklistfileformat != imzML)) {
 			addEICPeak(eicchromatogram, (*spectralist)[spectrumindex].getExperimentalSpectrum());
 		}
 
@@ -496,7 +595,7 @@ bool cSummaryPeaksTableWidget::prepareToShow(QStandardItemModel* resultsstandard
 			databasemodel->item(currentrow, currentcolumn)->setData(QVariant::fromValue(spectrumindex + 1), Qt::DisplayRole);
 			currentcolumn++;
 
-			if (parameters->mode == dereplication) {
+			if ((parameters->mode == dereplication) || (parameters->mode == compoundsearch)) {
 				if ((parameters->peaklistfileformat == mis) || (parameters->peaklistfileformat == imzML)) {
 					databasemodel->setItem(currentrow, currentcolumn, new QStandardItem());
 					databasemodel->item(currentrow, currentcolumn)->setForeground(brush);
@@ -510,6 +609,13 @@ bool cSummaryPeaksTableWidget::prepareToShow(QStandardItemModel* resultsstandard
 
 					coordinates.push_back(cCoordinates((*spectralist)[spectrumindex].getExperimentalSpectrum().getCoordinateX(), (*spectralist)[spectrumindex].getExperimentalSpectrum().getCoordinateY(), spectrumindex + 1, cropPrecisionToSixDecimals(peak->matchedmz), cropPrecisionToSixDecimals(peak->matchedrelativeintensity), peak->matchedabsoluteintensity));
 				}
+				else {
+					databasemodel->setItem(currentrow, currentcolumn, new QStandardItem());
+					databasemodel->item(currentrow, currentcolumn)->setForeground(brush);
+					databasemodel->item(currentrow, currentcolumn)->setData(QVariant::fromValue(cropPrecisionToSixDecimalsByteArray((*spectralist)[spectrumindex].getExperimentalSpectrum().getRetentionTime())), Qt::DisplayRole);
+					currentcolumn++;
+				}
+
 				secondspace = (int)peak->description.find(' ', peak->description.find(' ') + 1);
 				databasemodel->setItem(currentrow, currentcolumn, new QStandardItem());
 				databasemodel->item(currentrow, currentcolumn)->setForeground(brush);
@@ -524,7 +630,7 @@ bool cSummaryPeaksTableWidget::prepareToShow(QStandardItemModel* resultsstandard
 				currentcolumn++;
 			}
 
-			if (parameters->mode != dereplication) {
+			if ((parameters->mode == denovoengine) || (parameters->mode == singlecomparison) || (parameters->mode == databasesearch)) {
 				databasemodel->setItem(currentrow, currentcolumn, new QStandardItem());
 				databasemodel->item(currentrow, currentcolumn)->setForeground(brush);
 				databasemodel->item(currentrow, currentcolumn)->setText(peak->description.substr(0, peak->description.find(':')).c_str());
@@ -563,7 +669,7 @@ bool cSummaryPeaksTableWidget::prepareToShow(QStandardItemModel* resultsstandard
 			databasemodel->item(currentrow, currentcolumn)->setData(QVariant::fromValue(cropPrecisionToSixDecimalsByteArray(peak->matchedppm)), Qt::DisplayRole);
 			currentcolumn++;
 
-			if (parameters->mode == dereplication) {
+			if ((parameters->mode == dereplication) || (parameters->mode == compoundsearch)) {
 				if (parameters->generateisotopepattern) {
 					databasemodel->setItem(currentrow, currentcolumn, new QStandardItem());
 					databasemodel->item(currentrow, currentcolumn)->setForeground(brush);
@@ -576,17 +682,24 @@ bool cSummaryPeaksTableWidget::prepareToShow(QStandardItemModel* resultsstandard
 					currentcolumn++;
 				}
 
+				stmp = peak->description.substr(peak->description.rfind('(') + 1, peak->description.rfind(')') - peak->description.rfind('(') - 1);
+
 				databasemodel->setItem(currentrow, currentcolumn, new QStandardItem());
 				databasemodel->item(currentrow, currentcolumn)->setForeground(brush);
-				databasemodel->item(currentrow, currentcolumn)->setText(peak->description.substr(peak->description.rfind('(') + 1, peak->description.rfind(')') - peak->description.rfind('(') - 1).c_str());
+				databasemodel->item(currentrow, currentcolumn)->setText(stmp.c_str());
 				currentcolumn++;
 
 				langle = (int)peak->description.rfind("</a>");
 				rangle = (int)peak->description.find('>');
 				if ((langle != string::npos) && (rangle != string::npos)) {
+					stmp = peak->description.substr(rangle + 1, langle - rangle - 1);
+
 					databasemodel->setItem(currentrow, currentcolumn, new QStandardItem());
 					databasemodel->item(currentrow, currentcolumn)->setForeground(brush);
-					databasemodel->item(currentrow, currentcolumn)->setText(peak->description.substr(rangle + 1, langle - rangle - 1).c_str());
+					databasemodel->item(currentrow, currentcolumn)->setText(stmp.c_str());
+
+					completernameset.insert(stmp.c_str());
+
 					if ((parameters->peaklistfileformat == mis) || (parameters->peaklistfileformat == imzML)) {
 						coordinates.back().name = databasemodel->item(currentrow, iontypecol)->text().toStdString() + " ";
 						if (databasemodel->item(currentrow, currentcolumn)->text().length() > 40) {
@@ -674,10 +787,10 @@ bool cSummaryPeaksTableWidget::prepareToShow(QStandardItemModel* resultsstandard
 			database->resizeColumnToContents(i);
 		}
 
-		if (parameters->mode == dereplication) {
+		if ((parameters->mode == dereplication) || (parameters->mode == compoundsearch)) {
 			if ((parameters->peaklistfileformat == mis) || (parameters->peaklistfileformat == imzML)) {
 				emit resetRegion();
-				emit sendFilterOptionsToImageWindow(coordinates, rowsfiltercombobox->currentText().toStdString(), rowsfiltercomparatorcombobox->currentText().toStdString(), rowsfilterline->text().toStdString(), rowsfiltercasesensitive->isChecked(), rowsfilterwholeword->isChecked());
+				emit sendFilterOptionsToImageWindow(coordinates, (bool)rowsfilteroperator->currentIndex(), rowsfiltercombobox1->currentText().toStdString(), rowsfiltercomparatorcombobox1->currentText().toStdString(), rowsfilterline1->text().toStdString(), rowsfiltercombobox2->currentText().toStdString(), rowsfiltercomparatorcombobox2->currentText().toStdString(), rowsfilterline2->text().toStdString(), rowsfiltercasesensitive->isChecked(), rowsfilterwholeword->isChecked());
 
 				if (parameters->generateisotopepattern) {
 					database->setColumnWidth(12, min(400, database->columnWidth(12)));
@@ -692,10 +805,10 @@ bool cSummaryPeaksTableWidget::prepareToShow(QStandardItemModel* resultsstandard
 				emit sendFilterOptionsToChromatogram(eicchromatogram);
 
 				if (parameters->generateisotopepattern) {
-					database->setColumnWidth(10, min(400, database->columnWidth(10)));
+					database->setColumnWidth(11, min(400, database->columnWidth(11)));
 				}
 				else {
-					database->setColumnWidth(7, min(400, database->columnWidth(7)));
+					database->setColumnWidth(8, min(400, database->columnWidth(8)));
 				}
 			}
 		}
@@ -709,8 +822,19 @@ bool cSummaryPeaksTableWidget::prepareToShow(QStandardItemModel* resultsstandard
 				database->setColumnWidth(8, min(400, database->columnWidth(8)));
 			}
 		}
+
+		QStringList completerlist;
+		if (completernameset.size() <= 10000) {
+			for (auto& it : completernameset) {
+				completerlist.push_back(it);
+			}
+		}
+		rowsfilterstringlistmodel1->setStringList(completerlist);
+		rowsfilterstringlistmodel2->setStringList(completerlist);
 	}
 
+	setWindowTitle(title);
+
 	progress->setValue(spectracount);
 	delete progress;
 
@@ -754,7 +878,7 @@ void cSummaryPeaksTableWidget::addEICPeak(cPeaksList& eicchromatogram, cPeaksLis
 
 void cSummaryPeaksTableWidget::keyPressEvent(QKeyEvent *event) {
 	if ((event->key() == Qt::Key_Enter) || (event->key() == Qt::Key_Return)) {
-		if (rowsfilterline->hasFocus()) {
+		if (rowsfilterline1->hasFocus() || rowsfilterline2->hasFocus()) {
 			filterRows();
 		}
 		else {
@@ -765,7 +889,7 @@ void cSummaryPeaksTableWidget::keyPressEvent(QKeyEvent *event) {
     }
 
 	if ((event->modifiers() == Qt::ControlModifier) && (event->key() == Qt::Key_F)) {
-		rowsfilterline->setFocus();
+		rowsfilterline1->setFocus();
 	}
 
 	if ((event->modifiers() == Qt::ControlModifier) && (event->key() == Qt::Key_T)) {
@@ -814,15 +938,17 @@ void cSummaryPeaksTableWidget::closeWindow() {
 
 
 void cSummaryPeaksTableWidget::filterRows() {
+	setWindowTitle(title);
+
 	Qt::CaseSensitivity casesensitive = rowsfiltercasesensitive->isChecked()?Qt::CaseSensitive:Qt::CaseInsensitive;
-	QString str = rowsfilterline->text();
+	QString str = "";
 	int i, id, x, y;
 	int iontypecol, mzcol, relintcol, absintcol, namecol;
 
 	cPeaksList eicchromatogram;
 	eicchromatogram.clear();
 
-	if (parameters->mode == dereplication) {
+	if ((parameters->mode == dereplication) || (parameters->mode == compoundsearch)) {
 		if ((parameters->peaklistfileformat == mis) || (parameters->peaklistfileformat == imzML)) {
 			iontypecol = 3;
 			if (parameters->generateisotopepattern) {
@@ -840,10 +966,10 @@ void cSummaryPeaksTableWidget::filterRows() {
 		}
 		else {
 			if (parameters->generateisotopepattern) {
-				absintcol = 6;
+				absintcol = 7;
 			}
 			else {
-				absintcol = 5;
+				absintcol = 6;
 			}
 
 			eicchromatogram = origeicchromatogram;
@@ -869,7 +995,7 @@ void cSummaryPeaksTableWidget::filterRows() {
 
 	// prepare data for visualization
 	coordinates.clear();
-	if (parameters->mode == dereplication) {
+	if ((parameters->mode == dereplication) || (parameters->mode == compoundsearch)) {
 		if ((parameters->peaklistfileformat == mis) || (parameters->peaklistfileformat == imzML)) {
 			int proxymodelrowcount = proxymodel->rowCount();
 			for (i = 0; i < proxymodelrowcount; i++) {
@@ -918,9 +1044,9 @@ void cSummaryPeaksTableWidget::filterRows() {
 		}
 	}
 
-	if ((parameters->mode == dereplication) && !progress.wasCanceled()) {
+	if (((parameters->mode == dereplication) || (parameters->mode == compoundsearch)) && !progress.wasCanceled()) {
 		if ((parameters->peaklistfileformat == mis) || (parameters->peaklistfileformat == imzML)) {
-			emit sendFilterOptionsToImageWindow(coordinates, rowsfiltercombobox->currentText().toStdString(), rowsfiltercomparatorcombobox->currentText().toStdString(), rowsfilterline->text().toStdString(), rowsfiltercasesensitive->isChecked(), rowsfilterwholeword->isChecked());
+			emit sendFilterOptionsToImageWindow(coordinates, (bool)rowsfilteroperator->currentIndex(), rowsfiltercombobox1->currentText().toStdString(), rowsfiltercomparatorcombobox1->currentText().toStdString(), rowsfilterline1->text().toStdString(), rowsfiltercombobox2->currentText().toStdString(), rowsfiltercomparatorcombobox2->currentText().toStdString(), rowsfilterline2->text().toStdString(), rowsfiltercasesensitive->isChecked(), rowsfilterwholeword->isChecked());
 		}
 		else {
 			eicchromatogram.normalizeIntenzity();
@@ -933,7 +1059,10 @@ void cSummaryPeaksTableWidget::filterRows() {
 
 
 void cSummaryPeaksTableWidget::resetFilter() {
-	rowsfilterline->setText("");
+	setWindowTitle(title);
+
+	rowsfilterline1->setText("");
+	rowsfilterline2->setText("");
 
 	int rowcount = databasemodel->rowCount();
 	int i, x, y;
@@ -942,7 +1071,7 @@ void cSummaryPeaksTableWidget::resetFilter() {
 	cPeaksList eicchromatogram;
 	eicchromatogram.clear();
 
-	if (parameters->mode == dereplication) {
+	if ((parameters->mode == dereplication) || (parameters->mode == compoundsearch)) {
 		if ((parameters->peaklistfileformat == mis) || (parameters->peaklistfileformat == imzML)) {
 			iontypecol = 3;
 			if (parameters->generateisotopepattern) {
@@ -968,7 +1097,7 @@ void cSummaryPeaksTableWidget::resetFilter() {
 	progress.setWindowModality(Qt::ApplicationModal);
 
 	coordinates.clear();
-	if (parameters->mode == dereplication) {
+	if ((parameters->mode == dereplication) || (parameters->mode == compoundsearch)) {
 		if ((parameters->peaklistfileformat == mis) || (parameters->peaklistfileformat == imzML)) {
 			for (i = 0; i < rowcount; i++) {
 				x = databasemodel->item(i, 1)->data(Qt::DisplayRole).toInt();
@@ -994,7 +1123,7 @@ void cSummaryPeaksTableWidget::resetFilter() {
 
 				progress.setValue(i);
 			}
-			emit sendFilterOptionsToImageWindow(coordinates, rowsfiltercombobox->currentText().toStdString(), rowsfiltercomparatorcombobox->currentText().toStdString(), rowsfilterline->text().toStdString(), rowsfiltercasesensitive->isChecked(), rowsfilterwholeword->isChecked());
+			emit sendFilterOptionsToImageWindow(coordinates, (bool)rowsfilteroperator->currentIndex(), rowsfiltercombobox1->currentText().toStdString(), rowsfiltercomparatorcombobox1->currentText().toStdString(), rowsfilterline1->text().toStdString(), rowsfiltercombobox2->currentText().toStdString(), rowsfiltercomparatorcombobox2->currentText().toStdString(), rowsfilterline2->text().toStdString(), rowsfiltercasesensitive->isChecked(), rowsfilterwholeword->isChecked());
 		}
 		else {
 			eicchromatogram = origeicchromatogram;
@@ -1124,7 +1253,7 @@ void cSummaryPeaksTableWidget::exportStatistics() {
 
 		int thintcol;
 
-		if (parameters->mode == dereplication) {
+		if ((parameters->mode == dereplication) || (parameters->mode == compoundsearch)) {
 
 			if ((parameters->peaklistfileformat == mis) || (parameters->peaklistfileformat == imzML)) {
 				if (parameters->generateisotopepattern) {
@@ -1156,26 +1285,26 @@ void cSummaryPeaksTableWidget::exportStatistics() {
 			}
 			else {
 				if (parameters->generateisotopepattern) {
-					iontypecol = 1;
-					theoreticalmzcol = 2;
-					summaryformulacol = 10;
-					namecol = 11;
-					referencecol = 12;
-					scorecol = 8;
-					fdrcol = 9;
+					iontypecol = 2;
+					theoreticalmzcol = 3;
+					summaryformulacol = 11;
+					namecol = 12;
+					referencecol = 13;
+					scorecol = 9;
+					fdrcol = 10;
 					idcol = 0;
-					relintcol = 5;
-					absintcol = 6;
+					relintcol = 6;
+					absintcol = 7;
 				}
 				else {
-					iontypecol = 1;
-					theoreticalmzcol = 2;
-					summaryformulacol = 7;
-					namecol = 8;
-					referencecol = 9;
+					iontypecol = 2;
+					theoreticalmzcol = 3;
+					summaryformulacol = 8;
+					namecol = 9;
+					referencecol = 10;
 					idcol = 0;
-					relintcol = 4;
-					absintcol = 5;
+					relintcol = 5;
+					absintcol = 6;
 				}
 			}
 
@@ -1229,7 +1358,7 @@ void cSummaryPeaksTableWidget::exportStatistics() {
 		QStandardItem* item;
 		for (int i = 0; i < proxymodel->rowCount(); i++) {
 
-			if (parameters->mode == dereplication) {
+			if ((parameters->mode == dereplication) || (parameters->mode == compoundsearch)) {
 
 				keyms.clear();
 
@@ -1355,7 +1484,7 @@ void cSummaryPeaksTableWidget::exportStatistics() {
 		vector<double> scoremedianvector;
 		vector<double> fdrmedianvector;
 
-		if (parameters->mode == dereplication) {
+		if ((parameters->mode == dereplication) || (parameters->mode == compoundsearch)) {
 
 			auto cmpms = [](pair<cSummaryTableKeyMS, vector<int> > const &a, pair<cSummaryTableKeyMS, vector<int> > const &b) {
 				if (a.first.name < b.first.name) {
@@ -1656,7 +1785,7 @@ void cSummaryPeaksTableWidget::rowDoubleClicked(const QModelIndex& item) {
 	int idcolumn = 0;
 	int experimentalmzcolumn = 0;
 
-	if (parameters->mode == dereplication) {
+	if ((parameters->mode == dereplication) || (parameters->mode == compoundsearch)) {
 		if ((parameters->peaklistfileformat == mis) || (parameters->peaklistfileformat == imzML)) {
 			if (parameters->generateisotopepattern) {
 				size = 14;
@@ -1669,12 +1798,12 @@ void cSummaryPeaksTableWidget::rowDoubleClicked(const QModelIndex& item) {
 		}
 		else {
 			if (parameters->generateisotopepattern) {
-				size = 12;
-				experimentalmzcolumn = 4;
+				size = 13;
+				experimentalmzcolumn = 5;
 			}
 			else {
-				size = 9;
-				experimentalmzcolumn = 3;
+				size = 10;
+				experimentalmzcolumn = 4;
 			}
 		}
 	}
@@ -1707,3 +1836,90 @@ void cSummaryPeaksTableWidget::rowDoubleClicked(const QModelIndex& item) {
 	}
 }
 
+void cSummaryPeaksTableWidget::rowsFilterLeft1Slot() {
+	if ((parameters->mode != dereplication) && (parameters->mode != compoundsearch)) {
+		return;
+	}
+
+	QStringList list = ((QStringListModel*)rowsfilterlinecompleter1->model())->stringList();
+	int index = list.indexOf(rowsfilterline1->text());
+	int comboindex = rowsfiltercombobox1->findText("Name");
+
+	if ((index > 0) && (comboindex >= 0)) {
+		rowsfiltercombobox1->setCurrentIndex(comboindex);
+		rowsfiltercomparatorcombobox1->setCurrentIndex(0);
+		rowsfilterline1->setText(list[index - 1]);
+		filterRows();
+		setWindowTitle(title + " - compound " + QVariant(index).toString() + " of " + QVariant(((QStringListModel*)rowsfilterlinecompleter1->model())->stringList().size()).toString());
+	}
+	else {
+		setWindowTitle(title);
+	}
+}
+
+
+void cSummaryPeaksTableWidget::rowsFilterRight1Slot() {
+	if ((parameters->mode != dereplication) && (parameters->mode != compoundsearch)) {
+		return;
+	}
+
+	QStringList list = ((QStringListModel*)rowsfilterlinecompleter1->model())->stringList();
+	int index = list.indexOf(rowsfilterline1->text());
+	int comboindex = rowsfiltercombobox1->findText("Name");
+
+	if ((index < list.size() - 1) && (comboindex >= 0)) {
+		rowsfiltercombobox1->setCurrentIndex(comboindex);
+		rowsfiltercomparatorcombobox1->setCurrentIndex(0);
+		rowsfilterline1->setText(list[index + 1]);
+		filterRows();
+		setWindowTitle(title + " - compound " + QVariant(index + 2).toString() + " of " + QVariant(((QStringListModel*)rowsfilterlinecompleter1->model())->stringList().size()).toString());
+	}
+	else {
+		setWindowTitle(title);
+	}
+}
+
+
+void cSummaryPeaksTableWidget::rowsFilterLeft2Slot() {
+	if ((parameters->mode != dereplication) && (parameters->mode != compoundsearch)) {
+		return;
+	}
+
+	QStringList list = ((QStringListModel*)rowsfilterlinecompleter2->model())->stringList();
+	int index = list.indexOf(rowsfilterline2->text());
+	int comboindex = rowsfiltercombobox2->findText("Name");
+
+	if ((index > 0) && (comboindex >= 0)) {
+		rowsfiltercombobox2->setCurrentIndex(comboindex);
+		rowsfiltercomparatorcombobox2->setCurrentIndex(0);
+		rowsfilterline2->setText(list[index - 1]);
+		filterRows();
+		setWindowTitle(title + " - compound " + QVariant(index).toString() + " of " + QVariant(((QStringListModel*)rowsfilterlinecompleter2->model())->stringList().size()).toString());
+	}
+	else {
+		setWindowTitle(title);
+	}
+}
+
+
+void cSummaryPeaksTableWidget::rowsFilterRight2Slot() {
+	if ((parameters->mode != dereplication) && (parameters->mode != compoundsearch)) {
+		return;
+	}
+
+	QStringList list = ((QStringListModel*)rowsfilterlinecompleter2->model())->stringList();
+	int index = list.indexOf(rowsfilterline2->text());
+	int comboindex = rowsfiltercombobox2->findText("Name");
+
+	if ((index < list.size() - 1) && (comboindex >= 0)) {
+		rowsfiltercombobox2->setCurrentIndex(comboindex);
+		rowsfiltercomparatorcombobox2->setCurrentIndex(0);
+		rowsfilterline2->setText(list[index + 1]);
+		filterRows();
+		setWindowTitle(title + " - compound " + QVariant(index + 2).toString() + " of " + QVariant(((QStringListModel*)rowsfilterlinecompleter2->model())->stringList().size()).toString());
+	}
+	else {
+		setWindowTitle(title);
+	}
+}
+
diff --git a/CycloBranch/gui/cSummaryPeaksTableWidget.h b/CycloBranch/gui/cSummaryPeaksTableWidget.h
index d604809..52e7a30 100644
--- a/CycloBranch/gui/cSummaryPeaksTableWidget.h
+++ b/CycloBranch/gui/cSummaryPeaksTableWidget.h
@@ -20,6 +20,8 @@
 #include <QItemDelegate>
 #include <QMessageBox>
 #include <QComboBox>
+#include <QStringListModel>
+#include <QCompleter>
 #include <map>
 #include "core/utilities.h"
 #include "gui/cViewButtonDelegate.h"
@@ -289,6 +291,8 @@ class cSummaryPeaksTableWidget : public QMainWindow
 
 private:
 
+	QString title;
+
 	cParameters* parameters;
 	QWidget* parent;
 
@@ -307,9 +311,25 @@ class cSummaryPeaksTableWidget : public QMainWindow
 	QToolBar* toolbarFilter;
 	QWidget* rowsfilterwidget;
 	QHBoxLayout* rowsfilterhbox;
-	QComboBox* rowsfiltercombobox;
-	QComboBox* rowsfiltercomparatorcombobox;
-	QLineEdit* rowsfilterline;
+
+	QComboBox* rowsfilteroperator;
+
+	QComboBox* rowsfiltercombobox1;
+	QComboBox* rowsfiltercomparatorcombobox1;
+	QStringListModel* rowsfilterstringlistmodel1;
+	QCompleter* rowsfilterlinecompleter1;
+	QLineEdit* rowsfilterline1;
+	QPushButton* rowsfilterleft1;
+	QPushButton* rowsfilterright1;
+
+	QComboBox* rowsfiltercombobox2;
+	QComboBox* rowsfiltercomparatorcombobox2;
+	QStringListModel* rowsfilterstringlistmodel2;
+	QCompleter* rowsfilterlinecompleter2;
+	QLineEdit* rowsfilterline2;
+	QPushButton* rowsfilterleft2;
+	QPushButton* rowsfilterright2;
+
 	QCheckBox* rowsfiltercasesensitive;
 	QCheckBox* rowsfilterwholeword;
 	QPushButton* rowsfilterbutton;
@@ -363,6 +383,19 @@ private slots:
 	void rowDoubleClicked(const QModelIndex& item);
 
 
+	void rowsFilterLeft1Slot();
+
+
+	void rowsFilterRight1Slot();
+
+
+	void rowsFilterLeft2Slot();
+
+
+	void rowsFilterRight2Slot();
+
+
+
 signals:
 
 
@@ -389,13 +422,17 @@ private slots:
 	/**
 		\brief Send the vector of coordinates to image window.
 		\param coordinates a vector of coordinates x and y
-		\param columnname name of column which was compared
-		\param comparatorname name of used comparator
-		\param filterstring a string used to filter the points
+		\param operatortype the type of operator (0 = or; 1 = and)
+		\param columnname1 name of column which was compared
+		\param comparatorname1 name of used comparator
+		\param filterstring1 a string used to filter the points
+		\param columnname2 name of column which was compared
+		\param comparatorname2 name of used comparator
+		\param filterstring2 a string used to filter the points
 		\param casesensitive true if the string was used as a casesensitive, false otherwise
 		\param wholeword true if whole words only are compared, false otherwise
 	*/ 
-	void sendFilterOptionsToImageWindow(vector<cCoordinates> coordinates, string columnname, string comparatorname, string filterstring, bool casesensitive, bool wholeword);
+	void sendFilterOptionsToImageWindow(vector<cCoordinates> coordinates, bool operatortype, string columnname1, string comparatorname1, string filterstring1, string columnname2, string comparatorname2, string filterstring2, bool casesensitive, bool wholeword);
 
 
 	/**
diff --git a/CycloBranch/gui/cViewButtonDelegate.cpp b/CycloBranch/gui/cViewButtonDelegate.cpp
index e64e107..27586d3 100644
--- a/CycloBranch/gui/cViewButtonDelegate.cpp
+++ b/CycloBranch/gui/cViewButtonDelegate.cpp
@@ -23,7 +23,12 @@ void cViewButtonDelegate::paint(QPainter* painter, const QStyleOptionViewItem& o
 
 	QStyleOptionButton button;
 	button.rect = option.rect;
-	button.text = "view";
+	if (index.data(Qt::DisplayRole).toString().contains("https://www.ncbi.nlm.nih.gov/pccompound?term=")) {
+		button.text = "search";
+	}
+	else {
+		button.text = "view";
+	}
 	button.state = QStyle::State_Enabled;
 
 	QApplication::style()->drawControl(QStyle::CE_PushButton, &button, painter);
diff --git a/CycloBranch/images.qrc b/CycloBranch/images.qrc
index ee791fe..cddf636 100644
--- a/CycloBranch/images.qrc
+++ b/CycloBranch/images.qrc
@@ -50,5 +50,6 @@
         <file>images/icons/rectangle.png</file>
         <file>images/icons/chromatography.png</file>
         <file>images/icons/79.png</file>
+        <file>images/icons/12.png</file>
     </qresource>
 </RCC>
diff --git a/CycloBranch/images/icons/12.png b/CycloBranch/images/icons/12.png
new file mode 100644
index 0000000..5445e11
Binary files /dev/null and b/CycloBranch/images/icons/12.png differ
diff --git a/CycloBranch/images/splash.cdr b/CycloBranch/images/splash.cdr
index 1e3189a..567fad9 100644
Binary files a/CycloBranch/images/splash.cdr and b/CycloBranch/images/splash.cdr differ
diff --git a/CycloBranch/images/splash.png b/CycloBranch/images/splash.png
index d5cf7ef..7ffd8f8 100644
Binary files a/CycloBranch/images/splash.png and b/CycloBranch/images/splash.png differ
diff --git a/CycloBranch/parallel/cGraphReaderThread.cpp b/CycloBranch/parallel/cGraphReaderThread.cpp
index 88decca..880f770 100644
--- a/CycloBranch/parallel/cGraphReaderThread.cpp
+++ b/CycloBranch/parallel/cGraphReaderThread.cpp
@@ -289,56 +289,55 @@ void cGraphReaderThread::run() {
 	cEdge e;
 	double unchargedprecursormass = charge(uncharge(parameters->precursormass, parameters->precursorcharge), (parameters->precursorcharge > 0)?1:-1);
 
-	switch (parameters->peptidetype)
-	{
-	case cyclic:
-		e = (*graph)[0][0];
-		if (getCandidatesIter(e.targetion, candidates, e.targetnode, composition, unchargedprecursormass, 0, 0, 0, -1, perspectivepath, (*graph)[e.targetnode].getMZRatio(), e.summary, terminatecomputation) == -1) {
-			// terminated
-			return;
-		}
-		break;
-	case linear:
-	case branched:
-		for (int i = 0; i < (*graph)[0].size(); i++) {
-			e = (*graph)[0][i];
-			if (getCandidatesIter(e.targetion, candidates, e.targetnode, composition, unchargedprecursormass, e.startmodifID, 0, 0, -1, perspectivepath, (*graph)[e.targetnode].getMZRatio(), e.summary, terminatecomputation) == -1) {
+	switch (parameters->peptidetype) {
+		case cyclic:
+			e = (*graph)[0][0];
+			if (getCandidatesIter(e.targetion, candidates, e.targetnode, composition, unchargedprecursormass, 0, 0, 0, -1, perspectivepath, (*graph)[e.targetnode].getMZRatio(), e.summary, terminatecomputation) == -1) {
 				// terminated
 				return;
 			}
-		}
-		break;
-	case branchcyclic:
-		for (int i = 0; i < (*graph)[0].size(); i++) {
-			e = (*graph)[0][i];
-			if (getCandidatesIter(e.targetion, candidates, e.targetnode, composition, unchargedprecursormass, e.startmodifID, 0, 0, -1, perspectivepath, (*graph)[e.targetnode].getMZRatio(), e.summary, terminatecomputation) == -1) {
-				// terminated
-				return;
+			break;
+		case linear:
+		case branched:
+			for (int i = 0; i < (*graph)[0].size(); i++) {
+				e = (*graph)[0][i];
+				if (getCandidatesIter(e.targetion, candidates, e.targetnode, composition, unchargedprecursormass, e.startmodifID, 0, 0, -1, perspectivepath, (*graph)[e.targetnode].getMZRatio(), e.summary, terminatecomputation) == -1) {
+					// terminated
+					return;
+				}
 			}
-		}
-		break;
-	case linearpolyketide:
-		for (int i = 0; i < (*graph)[0].size(); i++) {
-			e = (*graph)[0][i];
-			if (getCandidatesIter(e.targetion, candidates, e.targetnode, composition, unchargedprecursormass, e.startmodifID, 0, 0, -1, perspectivepath, (*graph)[e.targetnode].getMZRatio(), e.summary, terminatecomputation) == -1) {
-				// terminated
-				return;
+			break;
+		case branchcyclic:
+			for (int i = 0; i < (*graph)[0].size(); i++) {
+				e = (*graph)[0][i];
+				if (getCandidatesIter(e.targetion, candidates, e.targetnode, composition, unchargedprecursormass, e.startmodifID, 0, 0, -1, perspectivepath, (*graph)[e.targetnode].getMZRatio(), e.summary, terminatecomputation) == -1) {
+					// terminated
+					return;
+				}
 			}
-		}
-		break;
-	case cyclicpolyketide:
-		for (int i = 0; i < (*graph)[0].size(); i++) {
-			e = (*graph)[0][i];
-			if (getCandidatesIter(e.targetion, candidates, e.targetnode, composition, unchargedprecursormass, 0, 0, 0, -1, perspectivepath, (*graph)[e.targetnode].getMZRatio(), e.summary, terminatecomputation) == -1) {
-				// terminated
-				return;
+			break;
+		case linearpolyketide:
+			for (int i = 0; i < (*graph)[0].size(); i++) {
+				e = (*graph)[0][i];
+				if (getCandidatesIter(e.targetion, candidates, e.targetnode, composition, unchargedprecursormass, e.startmodifID, 0, 0, -1, perspectivepath, (*graph)[e.targetnode].getMZRatio(), e.summary, terminatecomputation) == -1) {
+					// terminated
+					return;
+				}
 			}
-		}
-		break;
-	case other:
-		break;
-	default:
-		break;
+			break;
+		case cyclicpolyketide:
+			for (int i = 0; i < (*graph)[0].size(); i++) {
+				e = (*graph)[0][i];
+				if (getCandidatesIter(e.targetion, candidates, e.targetnode, composition, unchargedprecursormass, 0, 0, 0, -1, perspectivepath, (*graph)[e.targetnode].getMZRatio(), e.summary, terminatecomputation) == -1) {
+					// terminated
+					return;
+				}
+			}
+			break;
+		case other:
+			break;
+		default:
+			break;
 	}
 
 }
diff --git a/CycloBranch/parallel/cSpectrumComparatorThread.cpp b/CycloBranch/parallel/cSpectrumComparatorThread.cpp
index a7a8ab2..b6d6a17 100644
--- a/CycloBranch/parallel/cSpectrumComparatorThread.cpp
+++ b/CycloBranch/parallel/cSpectrumComparatorThread.cpp
@@ -234,6 +234,7 @@ void cSpectrumComparatorThread::run() {
 				theoreticalpeaksrealsize = tsp.compareCyclicPolyketide(peaklist, *bricksdatabasewithcombinations, false, *rxsequencetag, *rxsearchedsequence, unmatchedpeaksinmatchedpatterns, 0);
 				break;
 			case other:
+				theoreticalpeaksrealsize = tsp.compareOther(peaklist, false, unmatchedpeaksinmatchedpatterns, 0);
 				break;
 			default:
 				break;
diff --git a/README.md b/README.md
index f7740ee..b8ded95 100644
--- a/README.md
+++ b/README.md
@@ -1,44 +1,50 @@
 # CycloBranch
 
-An open-source, cross-platform and stand-alone tool for mass spectrometry data analysis.
+A tool for mass spectrometry data analysis.
 
-## Main features
+## About
   * designed for identification of small molecules
-  * *de novo* sequencing
-    * non-ribosomal peptides (NRPs) [1]
-    * siderophores (including metals) [2]
-    * supports linear, cyclic, branched, and branch-cyclic structures
-    * based on custom databases of building blocks
-      * 19 proteinogenic amino acids (20 including isomers)
-      * 287 NRP blocks (512 including isomers)
-  * dereplication / database search
+  * open-source, cross-platform, and stand-alone
+  * supported types of spectra
     * conventional mass spectra (MS)
-    * liquid-chromatography mass spectra (LC-MS) [2]
-      * batch-processing
+    * liquid-chromatography mass spectra (LC-MS)
     * imaging mass spectra (MSI)
-      * pixel-by-pixel analysis of imaging mass spectra (imzML) [2]
-      * fusion of imzML files with optical and histology images [3]
     * tandem mass spectra (MS/MS)
-      * single spectra analysis
-      * supports also a direct comparison of an experimental spectrum with a theoretical one
-    
+  * main features
+    * MS, LC-MC, MSI
+      * dereplication / database search
+      * prediction of elemental compositions of unknown compounds
+      * fine isotopic structure
+    * MSI
+      * pixel-by-pixel analysis of imaging mass spectra (imzML)
+      * fusion of imzML files with optical and histology images
+    * MS/MS
+      * single spectra only
+      * analysis based on custom databases of building blocks (amino acids)
+      * linear, cyclic, branched, and branch-cyclic non-ribosomal peptides (NRPs) and siderophores
+      * direct comparison of experimental spectrum with theoretical spectrum
+      * database search
+      * *de novo* sequencing
+        * 19 proteinogenic amino acids (20 including isomers)
+        * 287 NRP blocks (512 including isomers)
+
 ## Supported file formats
   * mzML, imzML
     * profile or centroid spectra
-    * profile spectra require [OpenMS 2.x](https://sourceforge.net/projects/open-ms/files/OpenMS/OpenMS-2.3/) installed 
+    * profile spectra require [OpenMS 2.x](https://sourceforge.net/projects/open-ms/files/OpenMS/OpenMS-2.4/) installed 
   * mzXML
     * centroid spectra
-    * requires [OpenMS 2.x](https://sourceforge.net/projects/open-ms/files/OpenMS/OpenMS-2.3/) installed
+    * requires [OpenMS 2.x](https://sourceforge.net/projects/open-ms/files/OpenMS/OpenMS-2.4/) installed
   * baf (Bruker)
-    * profile spectra
+    * profile and centroid spectra
     * requires [CompassXport 3.0](http://www.bruker.com/service/support-upgrades/software-downloads/mass-spectrometry.html) installed
     * Windows only
   * raw (Thermo)
     * profile or centroid spectra
-    * requires [OpenMS 2.x](https://sourceforge.net/projects/open-ms/files/OpenMS/OpenMS-2.3/) including ProteoWizard installed
+    * requires [OpenMS 2.x](https://sourceforge.net/projects/open-ms/files/OpenMS/OpenMS-2.4/) including ProteoWizard installed
     * Windows only
   * raw (Waters)
-    * centroid spectra
+    * profile and centroid spectra
     * Windows only
   * mgf (Mascot Generic File format)
     * centroid spectra
@@ -47,10 +53,16 @@ An open-source, cross-platform and stand-alone tool for mass spectrometry data a
     * tab separated mass-to-charge ratio and intensity on each line; multiple peaklists separated by an empty line
   
 ## Homepage
-http://ms.biomed.cas.cz/cyclobranch/
+https://ms.biomed.cas.cz/cyclobranch/
   
-## Publications
-  * [1] *J. Am. Soc. Mass Spectrom.* (2015), 26(10):1780-1786. DOI: [10.1007/s13361-015-1211-1](https://doi.org/10.1007/s13361-015-1211-1)
-  * [2] *BBA - Proteins Proteom.* (2017), 1865(7):768-775. DOI: [10.1016/j.bbapap.2016.12.003](https://doi.org/10.1016/j.bbapap.2016.12.003)
-  * [3] *Sci. Rep.* (2017), 7:16523. DOI: [10.1038/s41598-017-16648-z](https://doi.org/10.1038/s41598-017-16648-z)
-  * [4] *J. Mass Spectrom.* (2018), 53(11):1097-1103. DOI: [10.1002/jms.4285](https://doi.org/10.1002/jms.4285)
+## References and More Information
+  * *de novo* peptide sequencing of NRPs
+    * Novak J. et al. CycloBranch: *De Novo* Sequencing of Nonribosomal Peptides from Accurate Product Ion Mass Spectra. *J. Am. Soc. Mass Spectrom.*, 26(10):1780-1786, 2015. DOI: [10.1007/s13361-015-1211-1](https://doi.org/10.1007/s13361-015-1211-1)
+  * dereplication in LC-MS and MSI datasets; *de novo* sequencing of siderophores
+    * Novak J. et al. Batch-processing of Imaging or Liquid-chromatography Mass Spectrometry Datasets and *De Novo* Sequencing of Polyketide Siderophores. *BBA - Proteins Proteom.*, 1865(7):768-775, 2017. DOI: [10.1016/j.bbapap.2016.12.003](https://doi.org/10.1016/j.bbapap.2016.12.003)
+  * fusion of imzML files with histology images
+    * Luptakova D. et al. Non-invasive and Invasive Diagnoses of Aspergillosis in a Rat Model by Mass Spectrometry. *Sci. Rep.*, 7:16523, 2017. DOI: [10.1038/s41598-017-16648-z](https://doi.org/10.1038/s41598-017-16648-z)
+  * isotopic fine structure
+    * Novak J. et al. CycloBranch: An open tool for fine isotope structures in conventional and product ion mass spectra. *J. Mass Spectrom.* 53(11):1097-1103, 2018. DOI: [10.1002/jms.4285](https://doi.org/10.1002/jms.4285)
+  * configuration of the tool for different use cases
+    * Pluhacek T. et al. Analysis of Microbial Siderophores by Mass Spectrometry. In Sanjoy K. Bhattacharya (ed.), *Metabolomics: Methods and Protocols*, Methods in Molecular Biology, 1996:131-153, Springer, 2019. DOI: [10.1007/978-1-4939-9488-5_12](https://doi.org/10.1007/978-1-4939-9488-5_12)
diff --git a/readme.txt b/readme.txt
index 2969cd9..3f335ad 100644
--- a/readme.txt
+++ b/readme.txt
@@ -1,3 +1,3 @@
 CycloBranch.sln 
-- project for MS Visual Studio 2012
-- requires Qt 5.2.1, boost 1.57 and xerces-c 3.1.1 installed
+- project for MS Visual Studio 2017
+- requires Qt 5.13.0, boost 1.71.0 and xerces-c 3.1.1 installed