diff --git a/notebooks/case_studies_ms2deepscore_2/Add_annotations.ipynb b/notebooks/case_studies_ms2deepscore_2/Add_annotations.ipynb new file mode 100644 index 00000000..e157a225 --- /dev/null +++ b/notebooks/case_studies_ms2deepscore_2/Add_annotations.ipynb @@ -0,0 +1,4169 @@ +{ + "cells": [ + { + "cell_type": "markdown", + "id": "58805aba-ba26-4fcc-b6dc-886d623e53ad", + "metadata": {}, + "source": [ + "# Add annotations\n", + "In this notebooks annotations are added.\n", + "MS2Query annotations are created by running MS2Query on the files \"./cleaned_pos_spectra.mgf\" and \"./cleaned_neg_spectra.mgf\" created in the pre_processing_notebook" + ] + }, + { + "cell_type": "markdown", + "id": "de9a0acc-7977-492c-b5af-c5de4b7eab34", + "metadata": {}, + "source": [ + "### format ms2query results\n" + ] + }, + { + "cell_type": "markdown", + "id": "09e5a5dd-ffcd-4809-9427-a0694c88c9b7", + "metadata": {}, + "source": [ + "#### Load in ms2query annotations" + ] + }, + { + "cell_type": "code", + "execution_count": 58, + "id": "73c613c0-066d-4a53-8b5a-a47a1c32dd34", + "metadata": {}, + "outputs": [], + "source": [ + "import pandas as pd\n", + "import os\n", + "file_ms2query = os.path.join(\"results\", \"cleaned_pos_spectra.csv\")\n", + "pos_ms2query = pd.read_csv(file_ms2query)\n", + "file_ms2query = os.path.join(\"results\", \"cleaned_neg_spectra.csv\")\n", + "neg_ms2query = pd.read_csv(file_ms2query)" + ] + }, + { + "cell_type": "markdown", + "id": "5ded58d0-dfef-4c0c-a25a-35b771ad6ab6", + "metadata": {}, + "source": [ + "#### fix ms2query bug \n", + "A bug resulted in weird formatting of the compound classes, these lines fix this. MS2Query version >1.5.3 does not have this bug, but these results were created with 1.5.2" + ] + }, + { + "cell_type": "code", + "execution_count": 59, + "id": "74f4edc1-753f-4ddb-9d7c-8237c05af56f", + "metadata": {}, + "outputs": [], + "source": [ + "neg_ms2query.loc[neg_ms2query[\"cf_kingdom\"].str.startswith(\"[\"), [\"cf_superclass\", \"cf_class\", \"cf_subclass\", \"cf_direct_parent\", \"cf_kingdom\"]] = \"unknown\"\n", + "pos_ms2query.loc[pos_ms2query[\"cf_kingdom\"].str.startswith(\"[\"), [\"cf_superclass\", \"cf_class\", \"cf_subclass\", \"cf_direct_parent\", \"cf_kingdom\"]] = \"unknown\"\n" + ] + }, + { + "cell_type": "markdown", + "id": "84213424-8582-41fa-93d2-e5a6d1df0fcc", + "metadata": {}, + "source": [ + "#### add ionmode prefix to query_spectrum_nr\n", + "This makes it possible to link the MS2Query results to the mol network graphml file created. " + ] + }, + { + "cell_type": "code", + "execution_count": 60, + "id": "23b2940c-624b-43fe-ab7f-35e4311660d0", + "metadata": {}, + "outputs": [], + "source": [ + "neg_ms2query[\"query_spectrum_nr\"] = \"neg_\" + neg_ms2query[\"query_spectrum_nr\"].astype(str)\n", + "pos_ms2query[\"query_spectrum_nr\"] = \"pos_\" + pos_ms2query[\"query_spectrum_nr\"].astype(str)" + ] + }, + { + "cell_type": "markdown", + "id": "780c4455-a299-4f7b-be10-fe725ec4c203", + "metadata": {}, + "source": [ + "#### add ionmode as column" + ] + }, + { + "cell_type": "code", + "execution_count": 61, + "id": "95cbff4c-6796-41a6-8218-26002d7ac116", + "metadata": {}, + "outputs": [], + "source": [ + "neg_ms2query[\"ionmode\"] = \"negative\"\n", + "pos_ms2query[\"ionmode\"] = \"positive\"" + ] + }, + { + "cell_type": "markdown", + "id": "700a2bdd-25c8-4572-b065-109bea33ed88", + "metadata": {}, + "source": [ + "#### Combine pos and neg in one df" + ] + }, + { + "cell_type": "code", + "execution_count": 62, + "id": "827ae3f8-0359-484e-8413-8cc465e5f623", + "metadata": {}, + "outputs": [], + "source": [ + "combined_ms2query_results = pd.concat([pos_ms2query, neg_ms2query], ignore_index=True)\n" + ] + }, + { + "cell_type": "markdown", + "id": "2760be00-0607-495c-b26e-3f86803751f7", + "metadata": {}, + "source": [ + "#### Mask ms2query results below 0.7\n" + ] + }, + { + "cell_type": "code", + "execution_count": 65, + "id": "6382ab0f-716c-450f-af00-9d5e282d6516", + "metadata": {}, + "outputs": [], + "source": [ + "mask = (combined_ms2query_results.ms2query_model_prediction.values > 0.7)\n", + "combined_ms2query_results[[\"precursor_mz_difference\", \"precursor_mz_analog\", \"inchikey\", \"smiles\", \n", + " \"analog_compound_name\", \"cf_superclass\", \"cf_class\", \"cf_subclass\", \n", + " \"cf_direct_parent\", \"npc_class_results\", \"npc_superclass_results\", \n", + " \"npc_pathway_results\"]] = combined_ms2query_results[[\"precursor_mz_difference\", \"precursor_mz_analog\", \n", + " \"inchikey\", \"smiles\", \"analog_compound_name\", \n", + " \"cf_superclass\", \"cf_class\", \"cf_subclass\", \n", + " \"cf_direct_parent\", \"npc_class_results\", \"npc_superclass_results\", \n", + " \"npc_pathway_results\"]][mask]" + ] + }, + { + "cell_type": "code", + "execution_count": 66, + "id": "a38aaecf-0bd2-4a9e-9b9c-e176a4ff2efc", + "metadata": {}, + "outputs": [ + { + "data": { + "text/html": [ + "
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query_spectrum_nrms2query_model_predictionprecursor_mz_differenceprecursor_mz_query_spectrumprecursor_mz_analoginchikeyanalog_compound_namesmilesrtinminutescf_kingdomcf_superclasscf_classcf_subclasscf_direct_parentnpc_class_resultsnpc_superclass_resultsnpc_pathway_resultsionmode
0pos_10.91500.0004203.2234203.2230PFNFFQXMRSDOHWSPERMINENCCCNCCCCNCCCN0.372183Organic compoundsOrganic nitrogen compoundsOrganonitrogen compoundsAminesDialkylaminesPolyaminesOrnithine alkaloidsAlkaloidspositive
1pos_20.3530NaN223.9854NaNNaNNaNNaN0.412767unknownNaNNaNNaNNaNNaNNaNNaNpositive
2pos_30.91500.0004170.0924170.0920JDHILDINMRGULEN.pi.-Methyl-L-histidineCn1cncc1C[C@@H](C(=O)O)N0.626817Organic compoundsOrganic acids and derivativesCarboxylic acids and derivativesAmino acids, peptides, and analoguesHistidine and derivativesAminoacidsSmall peptidesAmino acids and Peptidespositive
3pos_40.5869NaN160.0963NaNNaNNaNNaN0.667783unknownNaNNaNNaNNaNNaNNaNNaNpositive
4pos_50.5869NaN160.0970NaNNaNNaNNaN0.667783unknownNaNNaNNaNNaNNaNNaNNaNpositive
.........................................................
2902neg_13110.95850.0008367.1578367.1586CZWCKYRVOZZJNMDehydroisoandrosterone sulfateC[C@]12CC[C@H]3[C@H]([C@@H]1CCC2=O)CC=C4[C@@]3...7.964783unknownunknownunknownunknownunknownNaNNaNNaNnegative
2903neg_13120.93640.0008369.1732369.1740ZMITXKRGXGRMKSAndrosterone sulfateC[C@]12CC[C@H](C[C@@H]1CC[C@@H]3[C@@H]2CC[C@]4...8.584184unknownunknownunknownunknownunknownNaNNaNNaNnegative
2904neg_13130.95690.0006329.2323329.2329MDIUMSLCYIJBQCFA 18:1+3OO=C(O)CCCCCCCC(O)C=CC(O)C(O)CCCCC8.958633Organic compoundsLipids and lipid-like moleculesFatty AcylsFatty acids and conjugatesLong-chain fatty acidsOther OctadecanoidsOctadecanoidsFatty acidsnegative
2905neg_13140.95690.0010293.1750293.1760NLDDIKRKFXEWBK6-Gingerol CollisionEnergy:102040CCCCCC(O)CC(=O)CCc1ccc(O)c(OC)c19.783950Organic compoundsBenzenoidsPhenolsMethoxyphenolsGingerolsNaNNaNNaNnegative
2906neg_13150.95690.0004329.2332329.2336DNWUYCUUEGGVPR(Z)-9,12,13-trihydroxyoctadec-15-enoic acidCC/C=C\\CC(C(CCC(CCCCCCCC(=O)O)O)O)O9.865933unknownunknownunknownunknownunknownNaNNaNNaNnegative
\n", + "

2907 rows × 18 columns

\n", + "
" + ], + "text/plain": [ + " query_spectrum_nr ms2query_model_prediction precursor_mz_difference \\\n", + "0 pos_1 0.9150 0.0004 \n", + "1 pos_2 0.3530 NaN \n", + "2 pos_3 0.9150 0.0004 \n", + "3 pos_4 0.5869 NaN \n", + "4 pos_5 0.5869 NaN \n", + "... ... ... ... \n", + "2902 neg_1311 0.9585 0.0008 \n", + "2903 neg_1312 0.9364 0.0008 \n", + "2904 neg_1313 0.9569 0.0006 \n", + "2905 neg_1314 0.9569 0.0010 \n", + "2906 neg_1315 0.9569 0.0004 \n", + "\n", + " precursor_mz_query_spectrum precursor_mz_analog inchikey \\\n", + "0 203.2234 203.2230 PFNFFQXMRSDOHW \n", + "1 223.9854 NaN NaN \n", + "2 170.0924 170.0920 JDHILDINMRGULE \n", + "3 160.0963 NaN NaN \n", + "4 160.0970 NaN NaN \n", + "... ... ... ... \n", + "2902 367.1578 367.1586 CZWCKYRVOZZJNM \n", + "2903 369.1732 369.1740 ZMITXKRGXGRMKS \n", + "2904 329.2323 329.2329 MDIUMSLCYIJBQC \n", + "2905 293.1750 293.1760 NLDDIKRKFXEWBK \n", + "2906 329.2332 329.2336 DNWUYCUUEGGVPR \n", + "\n", + " analog_compound_name \\\n", + "0 SPERMINE \n", + "1 NaN \n", + "2 N.pi.-Methyl-L-histidine \n", + "3 NaN \n", + "4 NaN \n", + "... ... \n", + "2902 Dehydroisoandrosterone sulfate \n", + "2903 Androsterone sulfate \n", + "2904 FA 18:1+3O \n", + "2905 6-Gingerol CollisionEnergy:102040 \n", + "2906 (Z)-9,12,13-trihydroxyoctadec-15-enoic acid \n", + "\n", + " smiles rtinminutes \\\n", + "0 NCCCNCCCCNCCCN 0.372183 \n", + "1 NaN 0.412767 \n", + "2 Cn1cncc1C[C@@H](C(=O)O)N 0.626817 \n", + "3 NaN 0.667783 \n", + "4 NaN 0.667783 \n", + "... ... ... \n", + "2902 C[C@]12CC[C@H]3[C@H]([C@@H]1CCC2=O)CC=C4[C@@]3... 7.964783 \n", + "2903 C[C@]12CC[C@H](C[C@@H]1CC[C@@H]3[C@@H]2CC[C@]4... 8.584184 \n", + "2904 O=C(O)CCCCCCCC(O)C=CC(O)C(O)CCCCC 8.958633 \n", + "2905 CCCCCC(O)CC(=O)CCc1ccc(O)c(OC)c1 9.783950 \n", + "2906 CC/C=C\\CC(C(CCC(CCCCCCCC(=O)O)O)O)O 9.865933 \n", + "\n", + " cf_kingdom cf_superclass \\\n", + "0 Organic compounds Organic nitrogen compounds \n", + "1 unknown NaN \n", + "2 Organic compounds Organic acids and derivatives \n", + "3 unknown NaN \n", + "4 unknown NaN \n", + "... ... ... \n", + "2902 unknown unknown \n", + "2903 unknown unknown \n", + "2904 Organic compounds Lipids and lipid-like molecules \n", + "2905 Organic compounds Benzenoids \n", + "2906 unknown unknown \n", + "\n", + " cf_class cf_subclass \\\n", + "0 Organonitrogen compounds Amines \n", + "1 NaN NaN \n", + "2 Carboxylic acids and derivatives Amino acids, peptides, and analogues \n", + "3 NaN NaN \n", + "4 NaN NaN \n", + "... ... ... \n", + "2902 unknown unknown \n", + "2903 unknown unknown \n", + "2904 Fatty Acyls Fatty acids and conjugates \n", + "2905 Phenols Methoxyphenols \n", + "2906 unknown unknown \n", + "\n", + " cf_direct_parent npc_class_results npc_superclass_results \\\n", + "0 Dialkylamines Polyamines Ornithine alkaloids \n", + "1 NaN NaN NaN \n", + "2 Histidine and derivatives Aminoacids Small peptides \n", + "3 NaN NaN NaN \n", + "4 NaN NaN NaN \n", + "... ... ... ... \n", + "2902 unknown NaN NaN \n", + "2903 unknown NaN NaN \n", + "2904 Long-chain fatty acids Other Octadecanoids Octadecanoids \n", + "2905 Gingerols NaN NaN \n", + "2906 unknown NaN NaN \n", + "\n", + " npc_pathway_results ionmode \n", + "0 Alkaloids positive \n", + "1 NaN positive \n", + "2 Amino acids and Peptides positive \n", + "3 NaN positive \n", + "4 NaN positive \n", + "... ... ... \n", + "2902 NaN negative \n", + "2903 NaN negative \n", + "2904 Fatty acids negative \n", + "2905 NaN negative \n", + "2906 NaN negative \n", + "\n", + "[2907 rows x 18 columns]" + ] + }, + "execution_count": 66, + "metadata": {}, + "output_type": "execute_result" + } + ], + "source": [ + "combined_ms2query_results" + ] + }, + { + "cell_type": "code", + "execution_count": 67, + "id": "36269668-284d-4ea8-9366-1b4fb1aa04b9", + "metadata": {}, + "outputs": [], + "source": [ + "combined_ms2query_results.to_csv(\"combined_ms2query_results.csv\")" + ] + }, + { + "cell_type": "markdown", + "id": "d66e1fbd-0191-42be-abaf-15e0ea6899c1", + "metadata": {}, + "source": [ + "# Adding annotations from Natural Phenome Center." + ] + }, + { + "cell_type": "code", + "execution_count": 68, + "id": "5fd749d2-1b1e-4d9e-80f8-d175caded9e8", + "metadata": {}, + "outputs": [], + "source": [ + "neg_elena = pd.read_csv(\"./annotations_elena/RNEG_ROI_V_3_2_0.csv\", encoding=\"windows-1252\")" + ] + }, + { + "cell_type": "code", + "execution_count": 69, + "id": "fcd7564c-f6ca-4e8b-af0c-e7688123f404", + "metadata": {}, + "outputs": [], + "source": [ + "pos_elena = pd.read_csv(\"./annotations_elena/RPOS_ROI_V_3_2_0.csv\", encoding=\"windows-1252\")" + ] + }, + { + "cell_type": "code", + "execution_count": 70, + "id": "3a3eedba-4f4c-4cad-9b13-3b3e5e6f3a9a", + "metadata": {}, + "outputs": [], + "source": [ + "def add_matching_annotations(row_elena_df, ms2query_annotations, ionmode):\n", + " rt_elena = row[\"rt_minutes\"]\n", + " mz_elena = row[\"mz\"]\n", + " inchikey_elena = row[\"InChIKey\"]\n", + " compound_name_elena = row[\"cpdName\"]\n", + " \n", + " matching_mz = (abs(ms2query_annotations[\"precursor_mz_query_spectrum\"] - mz_elena) / ms2query_annotations[\"precursor_mz_query_spectrum\"]*1000000) <15\n", + " matching_rt = (abs(ms2query_annotations[\"rtinminutes\"] - rt_elena)) < 0.25\n", + " matching_ionmode = ms2query_annotations[\"ionmode\"] == ionmode\n", + "\n", + " all_matching = matching_mz & matching_rt & matching_ionmode\n", + " ms2query_annotations.loc[all_matching, \"elena_compound_name\"] = compound_name_elena\n", + " ms2query_annotations.loc[all_matching, \"elena_inchikey\"] = inchikey_elena" + ] + }, + { + "cell_type": "code", + "execution_count": 71, + "id": "dedb9e8c-4041-4cd4-b1ed-ce363ddfbc45", + "metadata": {}, + "outputs": [], + "source": [ + "for _, row in pos_elena.iterrows():\n", + " add_matching_annotations(row, combined_ms2query_results, \"positive\")\n", + "for _, row in neg_elena.iterrows():\n", + " add_matching_annotations(row, combined_ms2query_results, \"negative\")" + ] + }, + { + "cell_type": "code", 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query_spectrum_nrms2query_model_predictionprecursor_mz_differenceprecursor_mz_query_spectrumprecursor_mz_analoginchikeyanalog_compound_namesmilesrtinminutescf_kingdomcf_superclasscf_classcf_subclasscf_direct_parentnpc_class_resultsnpc_superclass_resultsnpc_pathway_resultsionmodeelena_compound_nameelena_inchikey
0pos_10.91500.0004203.2234203.2230PFNFFQXMRSDOHWSPERMINENCCCNCCCCNCCCN0.372183Organic compoundsOrganic nitrogen compoundsOrganonitrogen compoundsAminesDialkylaminesPolyaminesOrnithine alkaloidsAlkaloidspositivenannan
1pos_20.3530NaN223.9854NaNNaNNaNNaN0.412767unknownNaNNaNNaNNaNNaNNaNNaNpositivenannan
2pos_30.91500.0004170.0924170.0920JDHILDINMRGULEN.pi.-Methyl-L-histidineCn1cncc1C[C@@H](C(=O)O)N0.626817Organic compoundsOrganic acids and derivativesCarboxylic acids and derivativesAmino acids, peptides, and analoguesHistidine and derivativesAminoacidsSmall peptidesAmino acids and Peptidespositivenannan
3pos_40.5869NaN160.0963NaNNaNNaNNaN0.667783unknownNaNNaNNaNNaNNaNNaNNaNpositivenannan
4pos_50.5869NaN160.0970NaNNaNNaNNaN0.667783unknownNaNNaNNaNNaNNaNNaNNaNpositivenannan
...............................................................
2902neg_13110.95850.0008367.1578367.1586CZWCKYRVOZZJNMDehydroisoandrosterone sulfateC[C@]12CC[C@H]3[C@H]([C@@H]1CCC2=O)CC=C4[C@@]3...7.964783unknownunknownunknownunknownunknownNaNNaNNaNnegativeDehydroepiandrosterone SulfateCZWCKYRVOZZJNM-USOAJAOKSA-N
2903neg_13120.93640.0008369.1732369.1740ZMITXKRGXGRMKSAndrosterone sulfateC[C@]12CC[C@H](C[C@@H]1CC[C@@H]3[C@@H]2CC[C@]4...8.584184unknownunknownunknownunknownunknownNaNNaNNaNnegativenannan
2904neg_13130.95690.0006329.2323329.2329MDIUMSLCYIJBQCFA 18:1+3OO=C(O)CCCCCCCC(O)C=CC(O)C(O)CCCCC8.958633Organic compoundsLipids and lipid-like moleculesFatty AcylsFatty acids and conjugatesLong-chain fatty acidsOther OctadecanoidsOctadecanoidsFatty acidsnegativenannan
2905neg_13140.95690.0010293.1750293.1760NLDDIKRKFXEWBK6-Gingerol CollisionEnergy:102040CCCCCC(O)CC(=O)CCc1ccc(O)c(OC)c19.783950Organic compoundsBenzenoidsPhenolsMethoxyphenolsGingerolsNaNNaNNaNnegativenannan
2906neg_13150.95690.0004329.2332329.2336DNWUYCUUEGGVPR(Z)-9,12,13-trihydroxyoctadec-15-enoic acidCC/C=C\\CC(C(CCC(CCCCCCCC(=O)O)O)O)O9.865933unknownunknownunknownunknownunknownNaNNaNNaNnegativenannan
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query_spectrum_nranalog_compound_nameelena_compound_nameinchikeyelena_inchikeyionmode
5pos_6TRIGONELLINETrigonellineWWNNZCOKKKDOPXWWNNZCOKKKDOPX-UHFFFAOYSA-Npositive
8pos_9Stachydrine (L-proline betaine)1-Methylpiperidine-2-carboxylic acid (N-methyl...CMUNUTVVOOHQPWBPSLZWSRHTULGU-UHFFFAOYSA-Npositive
10pos_11H-Pro-Hyp-OHProlylhydroxyprolineONPXCLZMBSJLSPONPXCLZMBSJLSP-CSMHCCOUSA-Npositive
13pos_14ACETYL ARGININEN-a-Acetyl-L-arginineSNEIUMQYRCDYCHSNEIUMQYRCDYCH-LURJTMIESA-Npositive
14pos_15ACETYL-CARNITINEL-Acetylcarnitine CAR(2:0)RDHQFKQIGNGIEDRDHQFKQIGNGIED-MRVPVSSYSA-Npositive
15pos_16NaNCitric acidNaNKRKNYBCHXYNGOX-UHFFFAOYSA-Npositive
30pos_31SuccinoadenosineSuccinyladenosineVKGZCEJTCKHMRLVKGZCEJTCKHMRL-VWJPMABRSA-Npositive
41pos_42\"N,N-DIMETHYL-ARGININE\"Symmetric | Asymmetric DimethylarginineYDGMGEXADBMOMJHVPFXCBJHIIJGS-LURJTMIESA-N | YDGMGEXADBMOMJ-L...positive
44pos_451,1-DIMETHYL-PROLINIUM1-Methylpiperidine-2-carboxylic acid (N-methyl...CMUNUTVVOOHQPWBPSLZWSRHTULGU-UHFFFAOYSA-Npositive
45pos_461,1-DIMETHYL-PROLINIUM1-Methylpiperidine-2-carboxylic acid (N-methyl...CMUNUTVVOOHQPWBPSLZWSRHTULGU-UHFFFAOYSA-Npositive
46pos_474-GUANIDINOBUTANOATE4-Guanidinobutanoic acidTUHVEAJXIMEOSATUHVEAJXIMEOSA-UHFFFAOYSA-Npositive
47pos_484-GUANIDINOBUTANOATE4-Guanidinobutanoic acidTUHVEAJXIMEOSATUHVEAJXIMEOSA-UHFFFAOYSA-Npositive
54pos_55NaNCitric acidNaNKRKNYBCHXYNGOX-UHFFFAOYSA-Npositive
74pos_751-beta-D-Glucopyranosyl-L-tryptophanTetrahydropentoxylineZHBHZDMTVVJASVLCHFAYIGHOVWSA-UHFFFAOYSA-Npositive
77pos_78ButyrylcarnitineButyrylcarnitine CAR(4:0)QWYFHHGCZUCMBNQWYFHHGCZUCMBN-SECBINFHSA-Npositive
89pos_90KYNURENIC ACIDKynurenic acidHCZHHEIFKROPDYHCZHHEIFKROPDY-UHFFFAOYSA-Npositive
118pos_119Tyr-C6:0O-SulfotyrosineCWRCPUJCLXNYLVCIQHWLTYGMYQQR-QMMMGPOBSA-Npositive
122pos_123PropionylcarnitinePropionylcarnitine CAR(3:0)UFAHZIUFPNSHSLUFAHZIUFPNSHSL-MRVPVSSYSA-Npositive
126pos_1277-Methylxanthine; LC-tDDA; CE207-MethylxanthinePFWLFWPASULGANPFWLFWPASULGAN-UHFFFAOYSA-Npositive
127pos_1287-Methylxanthine7-MethylxanthinePFWLFWPASULGANPFWLFWPASULGAN-UHFFFAOYSA-Npositive
144pos_1454-oxo-1H-quinoline-2-carboxylic acidKynurenic acidHCZHHEIFKROPDYHCZHHEIFKROPDY-UHFFFAOYSA-Npositive
164pos_165\"N,N-DIMETHYL-ARGININE\"Symmetric | Asymmetric DimethylarginineYDGMGEXADBMOMJHVPFXCBJHIIJGS-LURJTMIESA-N | YDGMGEXADBMOMJ-L...positive
165pos_166NaN1-Methylpiperidine-2-carboxylic acid (N-methyl...NaNBPSLZWSRHTULGU-UHFFFAOYSA-Npositive
166pos_167NaN1-Methylpiperidine-2-carboxylic acid (N-methyl...NaNBPSLZWSRHTULGU-UHFFFAOYSA-Npositive
176pos_1771-Methylguanine7-MethylguanineRFLVMTUMFYRZCBFZWGECJQACGGTI-UHFFFAOYSA-Npositive
186pos_187PropionylcarnitinePropionylcarnitine CAR(3:0)UFAHZIUFPNSHSLUFAHZIUFPNSHSL-MRVPVSSYSA-Npositive
195pos_196N2_N2-DimethylguanosineN2,N2-DimethylguanosineRSPURTUNRHNVGFRSPURTUNRHNVGF-IOSLPCCCSA-Npositive
196pos_197N2_N2-DimethylguanosineN2,N2-DimethylguanosineRSPURTUNRHNVGFRSPURTUNRHNVGF-IOSLPCCCSA-Npositive
200pos_201METHYLTHIOADENOSINE5'-MethylthioadenosineWUUGFSXJNOTRMRWUUGFSXJNOTRMR-IOSLPCCCSA-Npositive
202pos_203phenylacetylglutaminePhenylacetylglutamineJFLIEFSWGNOPJJJFLIEFSWGNOPJJ-JTQLQIEISA-Npositive
213pos_214N-Acetyl-L-arginineN-a-Acetyl-L-arginineSNEIUMQYRCDYCHSNEIUMQYRCDYCH-LURJTMIESA-Npositive
215pos_216NICOTINAMIDENiacinamideDFPAKSUCGFBDDFDFPAKSUCGFBDDF-UHFFFAOYSA-Npositive
216pos_2177-Methylguanine; LC-tDDA; CE307-MethylguanineFZWGECJQACGGTIFZWGECJQACGGTI-UHFFFAOYSA-Npositive
232pos_233EiM07-16825TetrahydropentoxylineSPWALZPBOHMQGXLCHFAYIGHOVWSA-UHFFFAOYSA-Npositive
247pos_248NaNN1,N12-DiacetylspermineNaNNPDTUDWGJMBVEP-UHFFFAOYSA-Npositive
248pos_2491,1-DIMETHYL-PROLINIUM1-Methylpiperidine-2-carboxylic acid (N-methyl...CMUNUTVVOOHQPWBPSLZWSRHTULGU-UHFFFAOYSA-Npositive
250pos_251AcetylcarnitineL-Acetylcarnitine CAR(2:0)RDHQFKQIGNGIEDRDHQFKQIGNGIED-MRVPVSSYSA-Npositive
259pos_260PropionylcarnitinePropionylcarnitine CAR(3:0)UFAHZIUFPNSHSLUFAHZIUFPNSHSL-MRVPVSSYSA-Npositive
266pos_267oxoguanine7-MethylxanthineGMSNIKWWOQHZGFPFWLFWPASULGAN-UHFFFAOYSA-Npositive
294pos_295TRIGONELLINETrigonellineWWNNZCOKKKDOPXWWNNZCOKKKDOPX-UHFFFAOYSA-Npositive
296pos_297Acetyl-L-CarnitineL-Acetylcarnitine CAR(2:0)RDHQFKQIGNGIEDRDHQFKQIGNGIED-MRVPVSSYSA-Npositive
319pos_320NaNPyrallineNaNVTYFITADLSVOAS-UHFFFAOYSA-Npositive
320pos_321ButyrylcarnitineButyrylcarnitine CAR(4:0)QWYFHHGCZUCMBNQWYFHHGCZUCMBN-SECBINFHSA-Npositive
321pos_322ButyrylcarnitineButyrylcarnitine CAR(4:0)QWYFHHGCZUCMBNQWYFHHGCZUCMBN-SECBINFHSA-Npositive
323pos_324NaNPyrallineNaNVTYFITADLSVOAS-UHFFFAOYSA-Npositive
324pos_325ParacetamolAcetaminophenRZVAJINKPMORJFRZVAJINKPMORJF-UHFFFAOYSA-Npositive
327pos_328AbrineTryptophanCZCIKBSVHDNIDHQIVBCDIJIAJPQS-VIFPVBQESA-Npositive
331pos_332TheophyllineTheophyllineZFXYFBGIUFBOJWZFXYFBGIUFBOJW-UHFFFAOYSA-Npositive
336pos_337KynurenateKynurenic acidHCZHHEIFKROPDYHCZHHEIFKROPDY-UHFFFAOYSA-Npositive
344pos_346RiboflavinRiboflavin (vit B2)AUNGANRZJHBGPYAUNGANRZJHBGPY-SCRDCRAPSA-Npositive
378pos_380NaN5-Hydroxy-L-tryptophanNaNLDCYZAJDBXYCGN-VIFPVBQESA-Npositive
386pos_388ButyrylcarnitineButyrylcarnitine CAR(4:0)QWYFHHGCZUCMBNQWYFHHGCZUCMBN-SECBINFHSA-Npositive
389pos_391L-TryptophanTryptophanQIVBCDIJIAJPQSQIVBCDIJIAJPQS-VIFPVBQESA-Npositive
393pos_3952-MethylquinolineTryptamineSMUQFGGVLNAIOZAPJYDQYYACXCRM-UHFFFAOYSA-Npositive
399pos_401CaffeineCaffeineRYYVLZVUVIJVGHRYYVLZVUVIJVGH-UHFFFAOYSA-Npositive
402pos_404NaNPhenylacetylglutamineNaNJFLIEFSWGNOPJJ-JTQLQIEISA-Npositive
447pos_4491,1-DIMETHYL-PROLINIUM1-Methylpiperidine-2-carboxylic acid (N-methyl...CMUNUTVVOOHQPWBPSLZWSRHTULGU-UHFFFAOYSA-Npositive
454pos_4561-METHYLXANTHINE7-MethylxanthineMVOYJPOZRLFTCPPFWLFWPASULGAN-UHFFFAOYSA-Npositive
459pos_461L-TryptophanTryptophanQIVBCDIJIAJPQSQIVBCDIJIAJPQS-VIFPVBQESA-Npositive
462pos_4642-MethylquinolineTryptamineSMUQFGGVLNAIOZAPJYDQYYACXCRM-UHFFFAOYSA-Npositive
536pos_5382(E)-octenoyl-L-carnitine2-Octenoylcarnitine CAR(8:1)LOSHAHDSFZXVCTLOSHAHDSFZXVCT-LXKVQUBZSA-Npositive
572pos_5742(E)-octenoyl-L-carnitine2-Octenoylcarnitine CAR(8:1)LOSHAHDSFZXVCTLOSHAHDSFZXVCT-LXKVQUBZSA-Npositive
638pos_640PrednisoloneCortisoneOIGNJSKKLXVSLSMFYSYFVPBJMHGN-ZPOLXVRWSA-Npositive
639pos_641PrednisoloneCortisoneOIGNJSKKLXVSLSMFYSYFVPBJMHGN-ZPOLXVRWSA-Npositive
801pos_803TRIGONELLINETrigonellineWWNNZCOKKKDOPXWWNNZCOKKKDOPX-UHFFFAOYSA-Npositive
804pos_806Stachydrine (L-proline betaine)1-Methylpiperidine-2-carboxylic acid (N-methyl...CMUNUTVVOOHQPWBPSLZWSRHTULGU-UHFFFAOYSA-Npositive
806pos_808H-Pro-Hyp-OHProlylhydroxyprolineONPXCLZMBSJLSPONPXCLZMBSJLSP-CSMHCCOUSA-Npositive
809pos_811ACETYL ARGININEN-a-Acetyl-L-arginineSNEIUMQYRCDYCHSNEIUMQYRCDYCH-LURJTMIESA-Npositive
810pos_812ACETYL-CARNITINEL-Acetylcarnitine CAR(2:0)RDHQFKQIGNGIEDRDHQFKQIGNGIED-MRVPVSSYSA-Npositive
811pos_813NaNCitric acidNaNKRKNYBCHXYNGOX-UHFFFAOYSA-Npositive
826pos_828SuccinoadenosineSuccinyladenosineVKGZCEJTCKHMRLVKGZCEJTCKHMRL-VWJPMABRSA-Npositive
837pos_839\"N,N-DIMETHYL-ARGININE\"Symmetric | Asymmetric DimethylarginineYDGMGEXADBMOMJHVPFXCBJHIIJGS-LURJTMIESA-N | YDGMGEXADBMOMJ-L...positive
840pos_8421,1-DIMETHYL-PROLINIUM1-Methylpiperidine-2-carboxylic acid (N-methyl...CMUNUTVVOOHQPWBPSLZWSRHTULGU-UHFFFAOYSA-Npositive
841pos_8431,1-DIMETHYL-PROLINIUM1-Methylpiperidine-2-carboxylic acid (N-methyl...CMUNUTVVOOHQPWBPSLZWSRHTULGU-UHFFFAOYSA-Npositive
842pos_8444-GUANIDINOBUTANOATE4-Guanidinobutanoic acidTUHVEAJXIMEOSATUHVEAJXIMEOSA-UHFFFAOYSA-Npositive
843pos_8454-GUANIDINOBUTANOATE4-Guanidinobutanoic acidTUHVEAJXIMEOSATUHVEAJXIMEOSA-UHFFFAOYSA-Npositive
850pos_852NaNCitric acidNaNKRKNYBCHXYNGOX-UHFFFAOYSA-Npositive
870pos_8721-beta-D-Glucopyranosyl-L-tryptophanTetrahydropentoxylineZHBHZDMTVVJASVLCHFAYIGHOVWSA-UHFFFAOYSA-Npositive
873pos_875ButyrylcarnitineButyrylcarnitine CAR(4:0)QWYFHHGCZUCMBNQWYFHHGCZUCMBN-SECBINFHSA-Npositive
885pos_887KYNURENIC ACIDKynurenic acidHCZHHEIFKROPDYHCZHHEIFKROPDY-UHFFFAOYSA-Npositive
914pos_916Tyr-C6:0O-SulfotyrosineCWRCPUJCLXNYLVCIQHWLTYGMYQQR-QMMMGPOBSA-Npositive
918pos_920PropionylcarnitinePropionylcarnitine CAR(3:0)UFAHZIUFPNSHSLUFAHZIUFPNSHSL-MRVPVSSYSA-Npositive
922pos_9247-Methylxanthine; LC-tDDA; CE207-MethylxanthinePFWLFWPASULGANPFWLFWPASULGAN-UHFFFAOYSA-Npositive
923pos_9257-Methylxanthine7-MethylxanthinePFWLFWPASULGANPFWLFWPASULGAN-UHFFFAOYSA-Npositive
940pos_9424-oxo-1H-quinoline-2-carboxylic acidKynurenic acidHCZHHEIFKROPDYHCZHHEIFKROPDY-UHFFFAOYSA-Npositive
960pos_962\"N,N-DIMETHYL-ARGININE\"Symmetric | Asymmetric DimethylarginineYDGMGEXADBMOMJHVPFXCBJHIIJGS-LURJTMIESA-N | YDGMGEXADBMOMJ-L...positive
961pos_963NaN1-Methylpiperidine-2-carboxylic acid (N-methyl...NaNBPSLZWSRHTULGU-UHFFFAOYSA-Npositive
962pos_964NaN1-Methylpiperidine-2-carboxylic acid (N-methyl...NaNBPSLZWSRHTULGU-UHFFFAOYSA-Npositive
972pos_9741-Methylguanine7-MethylguanineRFLVMTUMFYRZCBFZWGECJQACGGTI-UHFFFAOYSA-Npositive
982pos_984PropionylcarnitinePropionylcarnitine CAR(3:0)UFAHZIUFPNSHSLUFAHZIUFPNSHSL-MRVPVSSYSA-Npositive
991pos_993N2_N2-DimethylguanosineN2,N2-DimethylguanosineRSPURTUNRHNVGFRSPURTUNRHNVGF-IOSLPCCCSA-Npositive
992pos_994N2_N2-DimethylguanosineN2,N2-DimethylguanosineRSPURTUNRHNVGFRSPURTUNRHNVGF-IOSLPCCCSA-Npositive
996pos_998METHYLTHIOADENOSINE5'-MethylthioadenosineWUUGFSXJNOTRMRWUUGFSXJNOTRMR-IOSLPCCCSA-Npositive
998pos_1000phenylacetylglutaminePhenylacetylglutamineJFLIEFSWGNOPJJJFLIEFSWGNOPJJ-JTQLQIEISA-Npositive
1009pos_1011N-Acetyl-L-arginineN-a-Acetyl-L-arginineSNEIUMQYRCDYCHSNEIUMQYRCDYCH-LURJTMIESA-Npositive
1011pos_1013NICOTINAMIDENiacinamideDFPAKSUCGFBDDFDFPAKSUCGFBDDF-UHFFFAOYSA-Npositive
1012pos_10147-Methylguanine; LC-tDDA; CE307-MethylguanineFZWGECJQACGGTIFZWGECJQACGGTI-UHFFFAOYSA-Npositive
1028pos_1030EiM07-16825TetrahydropentoxylineSPWALZPBOHMQGXLCHFAYIGHOVWSA-UHFFFAOYSA-Npositive
1043pos_1045NaNN1,N12-DiacetylspermineNaNNPDTUDWGJMBVEP-UHFFFAOYSA-Npositive
1044pos_10461,1-DIMETHYL-PROLINIUM1-Methylpiperidine-2-carboxylic acid (N-methyl...CMUNUTVVOOHQPWBPSLZWSRHTULGU-UHFFFAOYSA-Npositive
1046pos_1048AcetylcarnitineL-Acetylcarnitine CAR(2:0)RDHQFKQIGNGIEDRDHQFKQIGNGIED-MRVPVSSYSA-Npositive
1055pos_1057PropionylcarnitinePropionylcarnitine CAR(3:0)UFAHZIUFPNSHSLUFAHZIUFPNSHSL-MRVPVSSYSA-Npositive
1062pos_1064oxoguanine7-MethylxanthineGMSNIKWWOQHZGFPFWLFWPASULGAN-UHFFFAOYSA-Npositive
1090pos_1092TRIGONELLINETrigonellineWWNNZCOKKKDOPXWWNNZCOKKKDOPX-UHFFFAOYSA-Npositive
1092pos_1094Acetyl-L-CarnitineL-Acetylcarnitine CAR(2:0)RDHQFKQIGNGIEDRDHQFKQIGNGIED-MRVPVSSYSA-Npositive
1115pos_1117NaNPyrallineNaNVTYFITADLSVOAS-UHFFFAOYSA-Npositive
1116pos_1118ButyrylcarnitineButyrylcarnitine CAR(4:0)QWYFHHGCZUCMBNQWYFHHGCZUCMBN-SECBINFHSA-Npositive
1117pos_1119ButyrylcarnitineButyrylcarnitine CAR(4:0)QWYFHHGCZUCMBNQWYFHHGCZUCMBN-SECBINFHSA-Npositive
1119pos_1121NaNPyrallineNaNVTYFITADLSVOAS-UHFFFAOYSA-Npositive
1120pos_1122ParacetamolAcetaminophenRZVAJINKPMORJFRZVAJINKPMORJF-UHFFFAOYSA-Npositive
1123pos_1125AbrineTryptophanCZCIKBSVHDNIDHQIVBCDIJIAJPQS-VIFPVBQESA-Npositive
1127pos_1129TheophyllineTheophyllineZFXYFBGIUFBOJWZFXYFBGIUFBOJW-UHFFFAOYSA-Npositive
1132pos_1134KynurenateKynurenic acidHCZHHEIFKROPDYHCZHHEIFKROPDY-UHFFFAOYSA-Npositive
1140pos_1143RiboflavinRiboflavin (vit B2)AUNGANRZJHBGPYAUNGANRZJHBGPY-SCRDCRAPSA-Npositive
1174pos_1177NaN5-Hydroxy-L-tryptophanNaNLDCYZAJDBXYCGN-VIFPVBQESA-Npositive
1182pos_1185ButyrylcarnitineButyrylcarnitine CAR(4:0)QWYFHHGCZUCMBNQWYFHHGCZUCMBN-SECBINFHSA-Npositive
1185pos_1188L-TryptophanTryptophanQIVBCDIJIAJPQSQIVBCDIJIAJPQS-VIFPVBQESA-Npositive
1189pos_11922-MethylquinolineTryptamineSMUQFGGVLNAIOZAPJYDQYYACXCRM-UHFFFAOYSA-Npositive
1195pos_1198CaffeineCaffeineRYYVLZVUVIJVGHRYYVLZVUVIJVGH-UHFFFAOYSA-Npositive
1198pos_1201NaNPhenylacetylglutamineNaNJFLIEFSWGNOPJJ-JTQLQIEISA-Npositive
1243pos_12461,1-DIMETHYL-PROLINIUM1-Methylpiperidine-2-carboxylic acid (N-methyl...CMUNUTVVOOHQPWBPSLZWSRHTULGU-UHFFFAOYSA-Npositive
1250pos_12531-METHYLXANTHINE7-MethylxanthineMVOYJPOZRLFTCPPFWLFWPASULGAN-UHFFFAOYSA-Npositive
1255pos_1258L-TryptophanTryptophanQIVBCDIJIAJPQSQIVBCDIJIAJPQS-VIFPVBQESA-Npositive
1258pos_12612-MethylquinolineTryptamineSMUQFGGVLNAIOZAPJYDQYYACXCRM-UHFFFAOYSA-Npositive
1332pos_13352(E)-octenoyl-L-carnitine2-Octenoylcarnitine CAR(8:1)LOSHAHDSFZXVCTLOSHAHDSFZXVCT-LXKVQUBZSA-Npositive
1368pos_13712(E)-octenoyl-L-carnitine2-Octenoylcarnitine CAR(8:1)LOSHAHDSFZXVCTLOSHAHDSFZXVCT-LXKVQUBZSA-Npositive
1434pos_1437PrednisoloneCortisoneOIGNJSKKLXVSLSMFYSYFVPBJMHGN-ZPOLXVRWSA-Npositive
1435pos_1438PrednisoloneCortisoneOIGNJSKKLXVSLSMFYSYFVPBJMHGN-ZPOLXVRWSA-Npositive
1594neg_3CITRIC ACIDIsocitric acidKRKNYBCHXYNGOXODBLHEXUDAPZAU-UHFFFAOYSA-Nnegative
1599neg_8N-Acetyl-carnosine; LC-tDDA; CE20N-acetyl-L-carnosineBKAYIFDRRZZKNFBKAYIFDRRZZKNF-SECBINFHSA-Nnegative
1601neg_10N-ACETYL-L-ASPARTIC ACIDN-Acetylaspartic acidOTCCIMWXFLJLIAOTCCIMWXFLJLIA-BYPYZUCNSA-Nnegative
1607neg_16NaNPyroglutamic acidNaNODHCTXKNWHHXJC-VKHMYHEASA-Nnegative
1608neg_17TRANS-ACONITATECis-aconitic acidGTZCVFVGUGFEMEGTZCVFVGUGFEME-IWQZZHSRSA-Nnegative
1609neg_18Propane-1,2,3-tricarboxylic acid1,2,3-Propanetricarboxylic acidKQTIIICEAUMSDGKQTIIICEAUMSDG-UHFFFAOYSA-Nnegative
1627neg_36P-CRESOL SULFATEp-Cresol sulfateWGNAKZGUSRVWRHWGNAKZGUSRVWRH-UHFFFAOYSA-Nnegative
1641neg_50Citric acidCitric acidKRKNYBCHXYNGOXKRKNYBCHXYNGOX-UHFFFAOYSA-Nnegative
1643neg_52Uric acidUric acidLEHOTFFKMJEONLLEHOTFFKMJEONL-UHFFFAOYSA-Nnegative
1646neg_555-OXO-D-PROLINEPyroglutamic acidODHCTXKNWHHXJCODHCTXKNWHHXJC-VKHMYHEASA-Nnegative
1647neg_56cis-Aconitic acidCis-aconitic acidGTZCVFVGUGFEMEGTZCVFVGUGFEME-IWQZZHSRSA-Nnegative
1654neg_63NaNDopamine 3-O-sulfateNaNNZKRYJGNYPYXJZ-UHFFFAOYSA-Nnegative
1665neg_74DL-4-Hydroxy-3-methoxymandelic acidVanillylmandelic acidCGQCWMIAEPEHNQCGQCWMIAEPEHNQ-QMMMGPOBSA-Nnegative
1673neg_824-Acetamidophenol sulfateAcetaminophen SulfateIGTYILLPRJOVFYIGTYILLPRJOVFY-UHFFFAOYSA-Nnegative
1684neg_93m-Hydroxyhippuric acid3-Hydroxyhippuric acidXDOFWFNMYJRHEWXDOFWFNMYJRHEW-UHFFFAOYSA-Nnegative
1687neg_961,3,7-TRIMETHYLURIC ACID1,3,7-Trimethyluric acidBYXCFUMGEBZDDIBYXCFUMGEBZDDI-UHFFFAOYSA-Nnegative
1698neg_1073-Methyladipic acidPimelic acidSYEOWUNSTUDKGMWLJVNTCWHIRURA-UHFFFAOYSA-Nnegative
1711neg_120Suberic acidSuberic acidTYFQFVWCELRYAOTYFQFVWCELRYAO-UHFFFAOYSA-Nnegative
1716neg_125Azelaic acidAzelaic AcidBDJRBEYXGGNYISBDJRBEYXGGNYIS-UHFFFAOYSA-Nnegative
1726neg_135N-Acetyl-carnosine; LC-tDDA; CE20N-acetyl-L-carnosineBKAYIFDRRZZKNFBKAYIFDRRZZKNF-SECBINFHSA-Nnegative
1742neg_151NaNDopamine 3-O-sulfateNaNNZKRYJGNYPYXJZ-UHFFFAOYSA-Nnegative
1749neg_158AcesulfameAcesulfameYGCFIWIQZPHFLUYGCFIWIQZPHFLU-UHFFFAOYSA-Nnegative
1754neg_163N-IsobutyrylglycineIsobutyrylglycineDCICDMMXFIELDFDCICDMMXFIELDF-UHFFFAOYSA-Nnegative
1759neg_168NaNPantothenic acidNaNGHOKWGTUZJEAQD-ZETCQYMHSA-Nnegative
1775neg_1841,3,7-TRIMETHYLURIC ACID1,3,7-Trimethyluric acidBYXCFUMGEBZDDIBYXCFUMGEBZDDI-UHFFFAOYSA-Nnegative
1806neg_2152377Suberic acidDKMROQRQHGEIOWTYFQFVWCELRYAO-UHFFFAOYSA-Nnegative
1813neg_222AZELAIC ACIDAzelaic AcidBDJRBEYXGGNYISBDJRBEYXGGNYIS-UHFFFAOYSA-Nnegative
1821neg_230N-Acetyl-carnosine; LC-tDDA; CE20N-acetyl-L-carnosineBKAYIFDRRZZKNFBKAYIFDRRZZKNF-SECBINFHSA-Nnegative
1824neg_233Uric acidUric acidLEHOTFFKMJEONLLEHOTFFKMJEONL-UHFFFAOYSA-Nnegative
1832neg_2412465-59-0XanthineHXNFUBHNUDHIGCLRFVTYWOQMYALW-UHFFFAOYSA-Nnegative
1842neg_251XanthosineXanthosineUBORTCNDUKBEOPUBORTCNDUKBEOP-UUOKFMHZSA-Nnegative
1843neg_252AcesulfameAcesulfameYGCFIWIQZPHFLUYGCFIWIQZPHFLU-UHFFFAOYSA-Nnegative
1844neg_253Acetaminophen-glucuronide; LC-tDDA; CE20Acetaminophen GlucuronideIPROLSVTVHAQLEIPROLSVTVHAQLE-BYNIDDHOSA-Nnegative
1850neg_2594-Acetamidophenol sulfateAcetaminophen SulfateIGTYILLPRJOVFYIGTYILLPRJOVFY-UHFFFAOYSA-Nnegative
1859neg_2683-hydroxyhippuric acid3-Hydroxyhippuric acidXDOFWFNMYJRHEWXDOFWFNMYJRHEW-UHFFFAOYSA-Nnegative
1860neg_269THEOPHYLLINETheophyllineZFXYFBGIUFBOJWZFXYFBGIUFBOJW-UHFFFAOYSA-Nnegative
1863neg_2723-(4-Hydroxyphenyl)lactic acid3-(3-hydroxyphenyl)-3-hydroxypropionic acid (H...JVGVDSSUAVXRDYKHTAGVZHYUZYMF-UHFFFAOYSA-Nnegative
1864neg_2731,3,7-TRIMETHYLURIC ACID1,3,7-Trimethyluric acidBYXCFUMGEBZDDIBYXCFUMGEBZDDI-UHFFFAOYSA-Nnegative
1880neg_289Benzyl alcohol sulphatep-Cresol sulfateCZNJCCVKDVCRKFWGNAKZGUSRVWRH-UHFFFAOYSA-Nnegative
1887neg_296N-Acetyl-carnosine; LC-tDDA; CE20N-acetyl-L-carnosineBKAYIFDRRZZKNFBKAYIFDRRZZKNF-SECBINFHSA-Nnegative
1890neg_299Citric acidCitric acidKRKNYBCHXYNGOXKRKNYBCHXYNGOX-UHFFFAOYSA-Nnegative
1894neg_303XANTHINEXanthineLRFVTYWOQMYALWLRFVTYWOQMYALW-UHFFFAOYSA-Nnegative
1896neg_305NaNDopamine 3-O-sulfateNaNNZKRYJGNYPYXJZ-UHFFFAOYSA-Nnegative
1910neg_3194-Acetamidophenyl D-glucopyranosiduronic acidAcetaminophen GlucuronideIPROLSVTVHAQLEIPROLSVTVHAQLE-BYNIDDHOSA-Nnegative
1917neg_3264-Acetamidophenol sulfateAcetaminophen SulfateIGTYILLPRJOVFYIGTYILLPRJOVFY-UHFFFAOYSA-Nnegative
1925neg_334THEOPHYLLINETheophyllineZFXYFBGIUFBOJWZFXYFBGIUFBOJW-UHFFFAOYSA-Nnegative
1927neg_336PhenylsulfatePhenol sulfateCTYRPMDGLDAWRQCTYRPMDGLDAWRQ-UHFFFAOYSA-Nnegative
1947neg_356Uric acidUric acidLEHOTFFKMJEONLLEHOTFFKMJEONL-UHFFFAOYSA-Nnegative
1948neg_357Hypoxanthine; LC-tDDA; CE10HypoxanthineFDGQSTZJBFJUBTFDGQSTZJBFJUBT-UHFFFAOYSA-Nnegative
1952neg_361NaNDopamine 3-O-sulfateNaNNZKRYJGNYPYXJZ-UHFFFAOYSA-Nnegative
1958neg_367AcesulfameAcesulfameYGCFIWIQZPHFLUYGCFIWIQZPHFLU-UHFFFAOYSA-Nnegative
1982neg_391m-Hydroxyhippuric acid3-Hydroxyhippuric acidXDOFWFNMYJRHEWXDOFWFNMYJRHEW-UHFFFAOYSA-Nnegative
1988neg_397PhenylsulfatePhenol sulfateCTYRPMDGLDAWRQCTYRPMDGLDAWRQ-UHFFFAOYSA-Nnegative
1989neg_398N-Acetyl-L-valineN-IsovaleroylglycineIHYJTAOFMMMOPXZRQXMKMBBMNNQC-UHFFFAOYSA-Nnegative
2010neg_419p-Cresol sulfatep-Cresol sulfateWGNAKZGUSRVWRHWGNAKZGUSRVWRH-UHFFFAOYSA-Nnegative
2021neg_430Uric acidUric acidLEHOTFFKMJEONLLEHOTFFKMJEONL-UHFFFAOYSA-Nnegative
2023neg_432AcesulfameAcesulfameYGCFIWIQZPHFLUYGCFIWIQZPHFLU-UHFFFAOYSA-Nnegative
2034neg_443NaNPyrralineNaNVTYFITADLSVOAS-UHFFFAOYSA-Nnegative
2039neg_448SaccharinSaccharinCVHZOJJKTDOEJCCVHZOJJKTDOEJC-UHFFFAOYSA-Nnegative
2042neg_451TheophylineTheophyllineZFXYFBGIUFBOJWZFXYFBGIUFBOJW-UHFFFAOYSA-Nnegative
2048neg_457Indoxyl sulfate5-hydroxyindole sulfateBXFFHSIDQOFMLEYJRFFCVUYDRNTR-UHFFFAOYSA-Nnegative
2056neg_465Indoxyl sulfateIndoxyl sulfateBXFFHSIDQOFMLEBXFFHSIDQOFMLE-UHFFFAOYSA-Nnegative
2098neg_507Azelaic acidAzelaic AcidBDJRBEYXGGNYISBDJRBEYXGGNYIS-UHFFFAOYSA-Nnegative
2110neg_519NaNThymol SulfateNaNNODSEPOUFZPJEQ-UHFFFAOYSA-Nnegative
2117neg_526Uric acidUric acidLEHOTFFKMJEONLLEHOTFFKMJEONL-UHFFFAOYSA-Nnegative
2121neg_530AcesulfameAcesulfameYGCFIWIQZPHFLUYGCFIWIQZPHFLU-UHFFFAOYSA-Nnegative
2126neg_5354-Hydroxyhippuric acid4-Hydroxyhippuric acidZMHLUFWWWPBTIUZMHLUFWWWPBTIU-UHFFFAOYSA-Nnegative
2127neg_5361,7-DIMETHYLURIC ACID1,7-Dimethyluric acidNOFNCLGCUJJPKUNOFNCLGCUJJPKU-UHFFFAOYSA-Nnegative
2129neg_538SaccharinSaccharinCVHZOJJKTDOEJCCVHZOJJKTDOEJC-UHFFFAOYSA-Nnegative
2135neg_544PhenylsulfatePhenol sulfateCTYRPMDGLDAWRQCTYRPMDGLDAWRQ-UHFFFAOYSA-Nnegative
2136neg_545Indoxyl sulfate5-hydroxyindole sulfateBXFFHSIDQOFMLEYJRFFCVUYDRNTR-UHFFFAOYSA-Nnegative
2142neg_551Indoxyl sulfateIndoxyl sulfateBXFFHSIDQOFMLEBXFFHSIDQOFMLE-UHFFFAOYSA-Nnegative
2170neg_579O-HYDROXYHIPPURIC ACIDSalicyluric acidONJSZLXSECQROLONJSZLXSECQROL-UHFFFAOYSA-Nnegative
2208neg_617Dehydroisoandrosterone sulfateDehydroepiandrosterone SulfateCZWCKYRVOZZJNMCZWCKYRVOZZJNM-USOAJAOKSA-Nnegative
2213neg_622Uric acidUric acidLEHOTFFKMJEONLLEHOTFFKMJEONL-UHFFFAOYSA-Nnegative
2215neg_624AcesulfameAcesulfameYGCFIWIQZPHFLUYGCFIWIQZPHFLU-UHFFFAOYSA-Nnegative
2217neg_6264-Acetamidophenol sulfateAcetaminophen SulfateIGTYILLPRJOVFYIGTYILLPRJOVFY-UHFFFAOYSA-Nnegative
2221neg_630PhenylsulfatePhenol sulfateCTYRPMDGLDAWRQCTYRPMDGLDAWRQ-UHFFFAOYSA-Nnegative
2226neg_635Indoxyl sulfateIndoxyl sulfateBXFFHSIDQOFMLEBXFFHSIDQOFMLE-UHFFFAOYSA-Nnegative
2275neg_684Azelaic acidAzelaic AcidBDJRBEYXGGNYISBDJRBEYXGGNYIS-UHFFFAOYSA-Nnegative
2299neg_708Dehydroisoandrosterone sulfateDehydroepiandrosterone SulfateCZWCKYRVOZZJNMCZWCKYRVOZZJNM-USOAJAOKSA-Nnegative
2311neg_720PhenylsulfatePhenol sulfateCTYRPMDGLDAWRQCTYRPMDGLDAWRQ-UHFFFAOYSA-Nnegative
2314neg_723INDOXYL SULFATEIndoxyl sulfateBXFFHSIDQOFMLEBXFFHSIDQOFMLE-UHFFFAOYSA-Nnegative
2330neg_739P-CRESOL GLUCURONIDEp-Cresol glucuronideJPAUCQAJHLSMQWJPAUCQAJHLSMQW-XPORZQOISA-Nnegative
2331neg_740alpha-Hydroxyhippuric acidSalicyluric acidGCWCVCCEIQXUQUONJSZLXSECQROL-UHFFFAOYSA-Nnegative
2343neg_752N-ACETYL-D-TRYPTOPHANN-AcetyltryptophanDZTHIGRZJZPRDVDZTHIGRZJZPRDV-LBPRGKRZSA-Nnegative
2389neg_798Dehydroisoandrosterone sulfateDehydroepiandrosterone SulfateCZWCKYRVOZZJNMCZWCKYRVOZZJNM-USOAJAOKSA-Nnegative
2397neg_806PhenylsulfatePhenol sulfateCTYRPMDGLDAWRQCTYRPMDGLDAWRQ-UHFFFAOYSA-Nnegative
2399neg_808INDOXYL SULFATEIndoxyl sulfateBXFFHSIDQOFMLEBXFFHSIDQOFMLE-UHFFFAOYSA-Nnegative
2432neg_841AZELAIC ACIDAzelaic AcidBDJRBEYXGGNYISBDJRBEYXGGNYIS-UHFFFAOYSA-Nnegative
2485neg_894Dehydroepiandrosterone sulfate; LC-tDDA; CE30Dehydroepiandrosterone SulfateCZWCKYRVOZZJNMCZWCKYRVOZZJNM-USOAJAOKSA-Nnegative
2498neg_907PhenylsulfatePhenol sulfateCTYRPMDGLDAWRQCTYRPMDGLDAWRQ-UHFFFAOYSA-Nnegative
2500neg_909Indoxyl sulfateIndoxyl sulfateBXFFHSIDQOFMLEBXFFHSIDQOFMLE-UHFFFAOYSA-Nnegative
2568neg_977NaNDehydroisoandrosterone 3-glucuronideNaNGLONBVCUAVPJFV-CLIRWHJISA-Nnegative
2578neg_987Dehydroisoandrosterone sulfateDehydroepiandrosterone SulfateCZWCKYRVOZZJNMCZWCKYRVOZZJNM-USOAJAOKSA-Nnegative
2589neg_998Indoxyl sulfateIndoxyl sulfateBXFFHSIDQOFMLEBXFFHSIDQOFMLE-UHFFFAOYSA-Nnegative
2646neg_1055Dehydroisoandrosterone sulfateDehydroepiandrosterone SulfateCZWCKYRVOZZJNMCZWCKYRVOZZJNM-USOAJAOKSA-Nnegative
2663neg_1072N-Choloylglycine CollisionEnergy:102040Glycocholic acidRFDAIACWWDREDCRFDAIACWWDREDC-FRVQLJSFSA-Nnegative
2679neg_1088Indoxyl sulfateIndoxyl sulfateBXFFHSIDQOFMLEBXFFHSIDQOFMLE-UHFFFAOYSA-Nnegative
2685neg_1094Benzyl alcohol sulphatep-Cresol sulfateCZNJCCVKDVCRKFWGNAKZGUSRVWRH-UHFFFAOYSA-Nnegative
2695neg_1104NaN4-EthylphenylsulfateNaNDWZGLEPNCRFCEP-UHFFFAOYSA-Nnegative
2750neg_1159NaN23-Norcholic acidNaNSHUYNJFEXPRUGR-RTCCEZQESA-Nnegative
2751neg_11603-Dehydrocholic acid7-Ketodeoxycholic acidOEKUSRBIIZNLHZRHCPKKNRWFXMAT-RRWYKFPJSA-Nnegative
2757neg_1166NaNPregnanediol-3-glucuronideNaNZFFFJLDTCLJDHL-JQYCEVDMSA-Nnegative
2768neg_1177P-CRESOL SULFATEp-Cresol sulfateWGNAKZGUSRVWRHWGNAKZGUSRVWRH-UHFFFAOYSA-Nnegative
2773neg_1182NaN4-EthylphenylsulfateNaNDWZGLEPNCRFCEP-UHFFFAOYSA-Nnegative
2800neg_1209Dehydroepiandrosterone sulfate; LC-tDDA; CE30Dehydroepiandrosterone SulfateCZWCKYRVOZZJNMCZWCKYRVOZZJNM-USOAJAOKSA-Nnegative
2814neg_1223NaNPregnanediol-3-glucuronideNaNZFFFJLDTCLJDHL-JQYCEVDMSA-Nnegative
2822neg_1231Cholic acid; LC-tDDA; CE30Cholic acid | Ursocholic acidBHQCQFFYRZLCQQBHQCQFFYRZLCQQ-OELDTZBJSA-N | BHQCQFFYRZLCQQ-U...negative
2828neg_1237P-CRESOL SULFATEp-Cresol sulfateWGNAKZGUSRVWRHWGNAKZGUSRVWRH-UHFFFAOYSA-Nnegative
2849neg_1258Dehydroepiandrosterone sulfate; LC-tDDA; CE30Dehydroepiandrosterone SulfateCZWCKYRVOZZJNMCZWCKYRVOZZJNM-USOAJAOKSA-Nnegative
2853neg_1262oroxindinPregnanediol-3-glucuronideLNOHXHDWGCMVCOZFFFJLDTCLJDHL-JQYCEVDMSA-Nnegative
2861neg_1270p-Cresol sulfatep-Cresol sulfateWGNAKZGUSRVWRHWGNAKZGUSRVWRH-UHFFFAOYSA-Nnegative
2878neg_1287Dehydroisoandrosterone sulfateDehydroepiandrosterone SulfateCZWCKYRVOZZJNMCZWCKYRVOZZJNM-USOAJAOKSA-Nnegative
2885neg_1294p-Cresol sulfatep-Cresol sulfateWGNAKZGUSRVWRHWGNAKZGUSRVWRH-UHFFFAOYSA-Nnegative
2902neg_1311Dehydroisoandrosterone sulfateDehydroepiandrosterone SulfateCZWCKYRVOZZJNMCZWCKYRVOZZJNM-USOAJAOKSA-Nnegative
\n", + "
" + ], + "text/plain": [ + " query_spectrum_nr analog_compound_name \\\n", + "5 pos_6 TRIGONELLINE \n", + "8 pos_9 Stachydrine (L-proline betaine) \n", + "10 pos_11 H-Pro-Hyp-OH \n", + "13 pos_14 ACETYL ARGININE \n", + "14 pos_15 ACETYL-CARNITINE \n", + "15 pos_16 NaN \n", + "30 pos_31 Succinoadenosine \n", + "41 pos_42 \"N,N-DIMETHYL-ARGININE\" \n", + "44 pos_45 1,1-DIMETHYL-PROLINIUM \n", + "45 pos_46 1,1-DIMETHYL-PROLINIUM \n", + "46 pos_47 4-GUANIDINOBUTANOATE \n", + "47 pos_48 4-GUANIDINOBUTANOATE \n", + "54 pos_55 NaN \n", + "74 pos_75 1-beta-D-Glucopyranosyl-L-tryptophan \n", + "77 pos_78 Butyrylcarnitine \n", + "89 pos_90 KYNURENIC ACID \n", + "118 pos_119 Tyr-C6:0 \n", + "122 pos_123 Propionylcarnitine \n", + "126 pos_127 7-Methylxanthine; LC-tDDA; CE20 \n", + "127 pos_128 7-Methylxanthine \n", + "144 pos_145 4-oxo-1H-quinoline-2-carboxylic acid \n", + "164 pos_165 \"N,N-DIMETHYL-ARGININE\" \n", + "165 pos_166 NaN \n", + "166 pos_167 NaN \n", + "176 pos_177 1-Methylguanine \n", + "186 pos_187 Propionylcarnitine \n", + "195 pos_196 N2_N2-Dimethylguanosine \n", + "196 pos_197 N2_N2-Dimethylguanosine \n", + "200 pos_201 METHYLTHIOADENOSINE \n", + "202 pos_203 phenylacetylglutamine \n", + "213 pos_214 N-Acetyl-L-arginine \n", + "215 pos_216 NICOTINAMIDE \n", + "216 pos_217 7-Methylguanine; LC-tDDA; CE30 \n", + "232 pos_233 EiM07-16825 \n", + "247 pos_248 NaN \n", + "248 pos_249 1,1-DIMETHYL-PROLINIUM \n", + "250 pos_251 Acetylcarnitine \n", + "259 pos_260 Propionylcarnitine \n", + "266 pos_267 oxoguanine \n", + "294 pos_295 TRIGONELLINE \n", + "296 pos_297 Acetyl-L-Carnitine \n", + "319 pos_320 NaN \n", + "320 pos_321 Butyrylcarnitine \n", + "321 pos_322 Butyrylcarnitine \n", + "323 pos_324 NaN \n", + "324 pos_325 Paracetamol \n", + "327 pos_328 Abrine \n", + "331 pos_332 Theophylline \n", + "336 pos_337 Kynurenate \n", + "344 pos_346 Riboflavin \n", + "378 pos_380 NaN \n", + "386 pos_388 Butyrylcarnitine \n", + "389 pos_391 L-Tryptophan \n", + "393 pos_395 2-Methylquinoline \n", + "399 pos_401 Caffeine \n", + "402 pos_404 NaN \n", + "447 pos_449 1,1-DIMETHYL-PROLINIUM \n", + "454 pos_456 1-METHYLXANTHINE \n", + "459 pos_461 L-Tryptophan \n", + "462 pos_464 2-Methylquinoline \n", + "536 pos_538 2(E)-octenoyl-L-carnitine \n", + "572 pos_574 2(E)-octenoyl-L-carnitine \n", + "638 pos_640 Prednisolone \n", + "639 pos_641 Prednisolone \n", + "801 pos_803 TRIGONELLINE \n", + "804 pos_806 Stachydrine (L-proline betaine) \n", + "806 pos_808 H-Pro-Hyp-OH \n", + "809 pos_811 ACETYL ARGININE \n", + "810 pos_812 ACETYL-CARNITINE \n", + "811 pos_813 NaN \n", + "826 pos_828 Succinoadenosine \n", + "837 pos_839 \"N,N-DIMETHYL-ARGININE\" \n", + "840 pos_842 1,1-DIMETHYL-PROLINIUM \n", + "841 pos_843 1,1-DIMETHYL-PROLINIUM \n", + "842 pos_844 4-GUANIDINOBUTANOATE \n", + "843 pos_845 4-GUANIDINOBUTANOATE \n", + "850 pos_852 NaN \n", + "870 pos_872 1-beta-D-Glucopyranosyl-L-tryptophan \n", + "873 pos_875 Butyrylcarnitine \n", + "885 pos_887 KYNURENIC ACID \n", + "914 pos_916 Tyr-C6:0 \n", + "918 pos_920 Propionylcarnitine \n", + "922 pos_924 7-Methylxanthine; LC-tDDA; CE20 \n", + "923 pos_925 7-Methylxanthine \n", + "940 pos_942 4-oxo-1H-quinoline-2-carboxylic acid \n", + "960 pos_962 \"N,N-DIMETHYL-ARGININE\" \n", + "961 pos_963 NaN \n", + "962 pos_964 NaN \n", + "972 pos_974 1-Methylguanine \n", + "982 pos_984 Propionylcarnitine \n", + "991 pos_993 N2_N2-Dimethylguanosine \n", + "992 pos_994 N2_N2-Dimethylguanosine \n", + "996 pos_998 METHYLTHIOADENOSINE \n", + "998 pos_1000 phenylacetylglutamine \n", + "1009 pos_1011 N-Acetyl-L-arginine \n", + "1011 pos_1013 NICOTINAMIDE \n", + "1012 pos_1014 7-Methylguanine; LC-tDDA; CE30 \n", + "1028 pos_1030 EiM07-16825 \n", + "1043 pos_1045 NaN \n", + "1044 pos_1046 1,1-DIMETHYL-PROLINIUM \n", + "1046 pos_1048 Acetylcarnitine \n", + "1055 pos_1057 Propionylcarnitine \n", + "1062 pos_1064 oxoguanine \n", + "1090 pos_1092 TRIGONELLINE \n", + "1092 pos_1094 Acetyl-L-Carnitine \n", + "1115 pos_1117 NaN \n", + "1116 pos_1118 Butyrylcarnitine \n", + "1117 pos_1119 Butyrylcarnitine \n", + "1119 pos_1121 NaN \n", + "1120 pos_1122 Paracetamol \n", + "1123 pos_1125 Abrine \n", + "1127 pos_1129 Theophylline \n", + "1132 pos_1134 Kynurenate \n", + "1140 pos_1143 Riboflavin \n", + "1174 pos_1177 NaN \n", + "1182 pos_1185 Butyrylcarnitine \n", + "1185 pos_1188 L-Tryptophan \n", + "1189 pos_1192 2-Methylquinoline \n", + "1195 pos_1198 Caffeine \n", + "1198 pos_1201 NaN \n", + "1243 pos_1246 1,1-DIMETHYL-PROLINIUM \n", + "1250 pos_1253 1-METHYLXANTHINE \n", + "1255 pos_1258 L-Tryptophan \n", + "1258 pos_1261 2-Methylquinoline \n", + "1332 pos_1335 2(E)-octenoyl-L-carnitine \n", + "1368 pos_1371 2(E)-octenoyl-L-carnitine \n", + "1434 pos_1437 Prednisolone \n", + "1435 pos_1438 Prednisolone \n", + "1594 neg_3 CITRIC ACID \n", + "1599 neg_8 N-Acetyl-carnosine; LC-tDDA; CE20 \n", + "1601 neg_10 N-ACETYL-L-ASPARTIC ACID \n", + "1607 neg_16 NaN \n", + "1608 neg_17 TRANS-ACONITATE \n", + "1609 neg_18 Propane-1,2,3-tricarboxylic acid \n", + "1627 neg_36 P-CRESOL SULFATE \n", + "1641 neg_50 Citric acid \n", + "1643 neg_52 Uric acid \n", + "1646 neg_55 5-OXO-D-PROLINE \n", + "1647 neg_56 cis-Aconitic acid \n", + "1654 neg_63 NaN \n", + "1665 neg_74 DL-4-Hydroxy-3-methoxymandelic acid \n", + "1673 neg_82 4-Acetamidophenol sulfate \n", + "1684 neg_93 m-Hydroxyhippuric acid \n", + "1687 neg_96 1,3,7-TRIMETHYLURIC ACID \n", + "1698 neg_107 3-Methyladipic acid \n", + "1711 neg_120 Suberic acid \n", + "1716 neg_125 Azelaic acid \n", + "1726 neg_135 N-Acetyl-carnosine; LC-tDDA; CE20 \n", + "1742 neg_151 NaN \n", + "1749 neg_158 Acesulfame \n", + "1754 neg_163 N-Isobutyrylglycine \n", + "1759 neg_168 NaN \n", + "1775 neg_184 1,3,7-TRIMETHYLURIC ACID \n", + "1806 neg_215 2377 \n", + "1813 neg_222 AZELAIC ACID \n", + "1821 neg_230 N-Acetyl-carnosine; LC-tDDA; CE20 \n", + "1824 neg_233 Uric acid \n", + "1832 neg_241 2465-59-0 \n", + "1842 neg_251 Xanthosine \n", + "1843 neg_252 Acesulfame \n", + "1844 neg_253 Acetaminophen-glucuronide; LC-tDDA; CE20 \n", + "1850 neg_259 4-Acetamidophenol sulfate \n", + "1859 neg_268 3-hydroxyhippuric acid \n", + "1860 neg_269 THEOPHYLLINE \n", + "1863 neg_272 3-(4-Hydroxyphenyl)lactic acid \n", + "1864 neg_273 1,3,7-TRIMETHYLURIC ACID \n", + "1880 neg_289 Benzyl alcohol sulphate \n", + "1887 neg_296 N-Acetyl-carnosine; LC-tDDA; CE20 \n", + "1890 neg_299 Citric acid \n", + "1894 neg_303 XANTHINE \n", + "1896 neg_305 NaN \n", + "1910 neg_319 4-Acetamidophenyl D-glucopyranosiduronic acid \n", + "1917 neg_326 4-Acetamidophenol sulfate \n", + "1925 neg_334 THEOPHYLLINE \n", + "1927 neg_336 Phenylsulfate \n", + "1947 neg_356 Uric acid \n", + "1948 neg_357 Hypoxanthine; LC-tDDA; CE10 \n", + "1952 neg_361 NaN \n", + "1958 neg_367 Acesulfame \n", + "1982 neg_391 m-Hydroxyhippuric acid \n", + "1988 neg_397 Phenylsulfate \n", + "1989 neg_398 N-Acetyl-L-valine \n", + "2010 neg_419 p-Cresol sulfate \n", + "2021 neg_430 Uric acid \n", + "2023 neg_432 Acesulfame \n", + "2034 neg_443 NaN \n", + "2039 neg_448 Saccharin \n", + "2042 neg_451 Theophyline \n", + "2048 neg_457 Indoxyl sulfate \n", + "2056 neg_465 Indoxyl sulfate \n", + "2098 neg_507 Azelaic acid \n", + "2110 neg_519 NaN \n", + "2117 neg_526 Uric acid \n", + "2121 neg_530 Acesulfame \n", + "2126 neg_535 4-Hydroxyhippuric acid \n", + "2127 neg_536 1,7-DIMETHYLURIC ACID \n", + "2129 neg_538 Saccharin \n", + "2135 neg_544 Phenylsulfate \n", + "2136 neg_545 Indoxyl sulfate \n", + "2142 neg_551 Indoxyl sulfate \n", + "2170 neg_579 O-HYDROXYHIPPURIC ACID \n", + "2208 neg_617 Dehydroisoandrosterone sulfate \n", + "2213 neg_622 Uric acid \n", + "2215 neg_624 Acesulfame \n", + "2217 neg_626 4-Acetamidophenol sulfate \n", + "2221 neg_630 Phenylsulfate \n", + "2226 neg_635 Indoxyl sulfate \n", + "2275 neg_684 Azelaic acid \n", + "2299 neg_708 Dehydroisoandrosterone sulfate \n", + "2311 neg_720 Phenylsulfate \n", + "2314 neg_723 INDOXYL SULFATE \n", + "2330 neg_739 P-CRESOL GLUCURONIDE \n", + "2331 neg_740 alpha-Hydroxyhippuric acid \n", + "2343 neg_752 N-ACETYL-D-TRYPTOPHAN \n", + "2389 neg_798 Dehydroisoandrosterone sulfate \n", + "2397 neg_806 Phenylsulfate \n", + "2399 neg_808 INDOXYL SULFATE \n", + "2432 neg_841 AZELAIC ACID \n", + "2485 neg_894 Dehydroepiandrosterone sulfate; LC-tDDA; CE30 \n", + "2498 neg_907 Phenylsulfate \n", + "2500 neg_909 Indoxyl sulfate \n", + "2568 neg_977 NaN \n", + "2578 neg_987 Dehydroisoandrosterone sulfate \n", + "2589 neg_998 Indoxyl sulfate \n", + "2646 neg_1055 Dehydroisoandrosterone sulfate \n", + "2663 neg_1072 N-Choloylglycine CollisionEnergy:102040 \n", + "2679 neg_1088 Indoxyl sulfate \n", + "2685 neg_1094 Benzyl alcohol sulphate \n", + "2695 neg_1104 NaN \n", + "2750 neg_1159 NaN \n", + "2751 neg_1160 3-Dehydrocholic acid \n", + "2757 neg_1166 NaN \n", + "2768 neg_1177 P-CRESOL SULFATE \n", + "2773 neg_1182 NaN \n", + "2800 neg_1209 Dehydroepiandrosterone sulfate; LC-tDDA; CE30 \n", + "2814 neg_1223 NaN \n", + "2822 neg_1231 Cholic acid; LC-tDDA; CE30 \n", + "2828 neg_1237 P-CRESOL SULFATE \n", + "2849 neg_1258 Dehydroepiandrosterone sulfate; LC-tDDA; CE30 \n", + "2853 neg_1262 oroxindin \n", + "2861 neg_1270 p-Cresol sulfate \n", + "2878 neg_1287 Dehydroisoandrosterone sulfate \n", + "2885 neg_1294 p-Cresol sulfate \n", + "2902 neg_1311 Dehydroisoandrosterone sulfate \n", + "\n", + " elena_compound_name inchikey \\\n", + "5 Trigonelline WWNNZCOKKKDOPX \n", + "8 1-Methylpiperidine-2-carboxylic acid (N-methyl... CMUNUTVVOOHQPW \n", + "10 Prolylhydroxyproline ONPXCLZMBSJLSP \n", + "13 N-a-Acetyl-L-arginine SNEIUMQYRCDYCH \n", + "14 L-Acetylcarnitine CAR(2:0) RDHQFKQIGNGIED \n", + "15 Citric acid NaN \n", + "30 Succinyladenosine VKGZCEJTCKHMRL \n", + "41 Symmetric | Asymmetric Dimethylarginine YDGMGEXADBMOMJ \n", + "44 1-Methylpiperidine-2-carboxylic acid (N-methyl... CMUNUTVVOOHQPW \n", + "45 1-Methylpiperidine-2-carboxylic acid (N-methyl... CMUNUTVVOOHQPW \n", + "46 4-Guanidinobutanoic acid TUHVEAJXIMEOSA \n", + "47 4-Guanidinobutanoic acid TUHVEAJXIMEOSA \n", + "54 Citric acid NaN \n", + "74 Tetrahydropentoxyline ZHBHZDMTVVJASV \n", + "77 Butyrylcarnitine CAR(4:0) QWYFHHGCZUCMBN \n", + "89 Kynurenic acid HCZHHEIFKROPDY \n", + "118 O-Sulfotyrosine CWRCPUJCLXNYLV \n", + "122 Propionylcarnitine CAR(3:0) UFAHZIUFPNSHSL \n", + "126 7-Methylxanthine PFWLFWPASULGAN \n", + "127 7-Methylxanthine PFWLFWPASULGAN \n", + "144 Kynurenic acid HCZHHEIFKROPDY \n", + "164 Symmetric | Asymmetric Dimethylarginine YDGMGEXADBMOMJ \n", + "165 1-Methylpiperidine-2-carboxylic acid (N-methyl... NaN \n", + "166 1-Methylpiperidine-2-carboxylic acid (N-methyl... NaN \n", + "176 7-Methylguanine RFLVMTUMFYRZCB \n", + "186 Propionylcarnitine CAR(3:0) UFAHZIUFPNSHSL \n", + "195 N2,N2-Dimethylguanosine RSPURTUNRHNVGF \n", + "196 N2,N2-Dimethylguanosine RSPURTUNRHNVGF \n", + "200 5'-Methylthioadenosine WUUGFSXJNOTRMR \n", + "202 Phenylacetylglutamine JFLIEFSWGNOPJJ \n", + "213 N-a-Acetyl-L-arginine SNEIUMQYRCDYCH \n", + "215 Niacinamide DFPAKSUCGFBDDF \n", + "216 7-Methylguanine FZWGECJQACGGTI \n", + "232 Tetrahydropentoxyline SPWALZPBOHMQGX \n", + "247 N1,N12-Diacetylspermine NaN \n", + "248 1-Methylpiperidine-2-carboxylic acid (N-methyl... CMUNUTVVOOHQPW \n", + "250 L-Acetylcarnitine CAR(2:0) RDHQFKQIGNGIED \n", + "259 Propionylcarnitine CAR(3:0) UFAHZIUFPNSHSL \n", + "266 7-Methylxanthine GMSNIKWWOQHZGF \n", + "294 Trigonelline WWNNZCOKKKDOPX \n", + "296 L-Acetylcarnitine CAR(2:0) RDHQFKQIGNGIED \n", + "319 Pyralline NaN \n", + "320 Butyrylcarnitine CAR(4:0) QWYFHHGCZUCMBN \n", + "321 Butyrylcarnitine CAR(4:0) QWYFHHGCZUCMBN \n", + "323 Pyralline NaN \n", + "324 Acetaminophen RZVAJINKPMORJF \n", + "327 Tryptophan CZCIKBSVHDNIDH \n", + "331 Theophylline ZFXYFBGIUFBOJW \n", + "336 Kynurenic acid HCZHHEIFKROPDY \n", + "344 Riboflavin (vit B2) AUNGANRZJHBGPY \n", + "378 5-Hydroxy-L-tryptophan NaN \n", + "386 Butyrylcarnitine CAR(4:0) QWYFHHGCZUCMBN \n", + "389 Tryptophan QIVBCDIJIAJPQS \n", + "393 Tryptamine SMUQFGGVLNAIOZ \n", + "399 Caffeine RYYVLZVUVIJVGH \n", + "402 Phenylacetylglutamine NaN \n", + "447 1-Methylpiperidine-2-carboxylic acid (N-methyl... CMUNUTVVOOHQPW \n", + "454 7-Methylxanthine MVOYJPOZRLFTCP \n", + "459 Tryptophan QIVBCDIJIAJPQS \n", + "462 Tryptamine SMUQFGGVLNAIOZ \n", + "536 2-Octenoylcarnitine CAR(8:1) LOSHAHDSFZXVCT \n", + "572 2-Octenoylcarnitine CAR(8:1) LOSHAHDSFZXVCT \n", + "638 Cortisone OIGNJSKKLXVSLS \n", + "639 Cortisone OIGNJSKKLXVSLS \n", + "801 Trigonelline WWNNZCOKKKDOPX \n", + "804 1-Methylpiperidine-2-carboxylic acid (N-methyl... CMUNUTVVOOHQPW \n", + "806 Prolylhydroxyproline ONPXCLZMBSJLSP \n", + "809 N-a-Acetyl-L-arginine SNEIUMQYRCDYCH \n", + "810 L-Acetylcarnitine CAR(2:0) RDHQFKQIGNGIED \n", + "811 Citric acid NaN \n", + "826 Succinyladenosine VKGZCEJTCKHMRL \n", + "837 Symmetric | Asymmetric Dimethylarginine YDGMGEXADBMOMJ \n", + "840 1-Methylpiperidine-2-carboxylic acid (N-methyl... CMUNUTVVOOHQPW \n", + "841 1-Methylpiperidine-2-carboxylic acid (N-methyl... CMUNUTVVOOHQPW \n", + "842 4-Guanidinobutanoic acid TUHVEAJXIMEOSA \n", + "843 4-Guanidinobutanoic acid TUHVEAJXIMEOSA \n", + "850 Citric acid NaN \n", + "870 Tetrahydropentoxyline ZHBHZDMTVVJASV \n", + "873 Butyrylcarnitine CAR(4:0) QWYFHHGCZUCMBN \n", + "885 Kynurenic acid HCZHHEIFKROPDY \n", + "914 O-Sulfotyrosine CWRCPUJCLXNYLV \n", + "918 Propionylcarnitine CAR(3:0) UFAHZIUFPNSHSL \n", + "922 7-Methylxanthine PFWLFWPASULGAN \n", + "923 7-Methylxanthine PFWLFWPASULGAN \n", + "940 Kynurenic acid HCZHHEIFKROPDY \n", + "960 Symmetric | Asymmetric Dimethylarginine YDGMGEXADBMOMJ \n", + "961 1-Methylpiperidine-2-carboxylic acid (N-methyl... NaN \n", + "962 1-Methylpiperidine-2-carboxylic acid (N-methyl... NaN \n", + "972 7-Methylguanine RFLVMTUMFYRZCB \n", + "982 Propionylcarnitine CAR(3:0) UFAHZIUFPNSHSL \n", + "991 N2,N2-Dimethylguanosine RSPURTUNRHNVGF \n", + "992 N2,N2-Dimethylguanosine RSPURTUNRHNVGF \n", + "996 5'-Methylthioadenosine WUUGFSXJNOTRMR \n", + "998 Phenylacetylglutamine JFLIEFSWGNOPJJ \n", + "1009 N-a-Acetyl-L-arginine SNEIUMQYRCDYCH \n", + "1011 Niacinamide DFPAKSUCGFBDDF \n", + "1012 7-Methylguanine FZWGECJQACGGTI \n", + "1028 Tetrahydropentoxyline SPWALZPBOHMQGX \n", + "1043 N1,N12-Diacetylspermine NaN \n", + "1044 1-Methylpiperidine-2-carboxylic acid (N-methyl... CMUNUTVVOOHQPW \n", + "1046 L-Acetylcarnitine CAR(2:0) RDHQFKQIGNGIED \n", + "1055 Propionylcarnitine CAR(3:0) UFAHZIUFPNSHSL \n", + "1062 7-Methylxanthine GMSNIKWWOQHZGF \n", + "1090 Trigonelline WWNNZCOKKKDOPX \n", + "1092 L-Acetylcarnitine CAR(2:0) RDHQFKQIGNGIED \n", + "1115 Pyralline NaN \n", + "1116 Butyrylcarnitine CAR(4:0) QWYFHHGCZUCMBN \n", + "1117 Butyrylcarnitine CAR(4:0) QWYFHHGCZUCMBN \n", + "1119 Pyralline NaN \n", + "1120 Acetaminophen RZVAJINKPMORJF \n", + "1123 Tryptophan CZCIKBSVHDNIDH \n", + "1127 Theophylline ZFXYFBGIUFBOJW \n", + "1132 Kynurenic acid HCZHHEIFKROPDY \n", + "1140 Riboflavin (vit B2) AUNGANRZJHBGPY \n", + "1174 5-Hydroxy-L-tryptophan NaN \n", + "1182 Butyrylcarnitine CAR(4:0) QWYFHHGCZUCMBN \n", + "1185 Tryptophan QIVBCDIJIAJPQS \n", + "1189 Tryptamine SMUQFGGVLNAIOZ \n", + "1195 Caffeine RYYVLZVUVIJVGH \n", + "1198 Phenylacetylglutamine NaN \n", + "1243 1-Methylpiperidine-2-carboxylic acid (N-methyl... CMUNUTVVOOHQPW \n", + "1250 7-Methylxanthine MVOYJPOZRLFTCP \n", + "1255 Tryptophan QIVBCDIJIAJPQS \n", + "1258 Tryptamine SMUQFGGVLNAIOZ \n", + "1332 2-Octenoylcarnitine CAR(8:1) LOSHAHDSFZXVCT \n", + "1368 2-Octenoylcarnitine CAR(8:1) LOSHAHDSFZXVCT \n", + "1434 Cortisone OIGNJSKKLXVSLS \n", + "1435 Cortisone OIGNJSKKLXVSLS \n", + "1594 Isocitric acid KRKNYBCHXYNGOX \n", + "1599 N-acetyl-L-carnosine BKAYIFDRRZZKNF \n", + "1601 N-Acetylaspartic acid OTCCIMWXFLJLIA \n", + "1607 Pyroglutamic acid NaN \n", + "1608 Cis-aconitic acid GTZCVFVGUGFEME \n", + "1609 1,2,3-Propanetricarboxylic acid KQTIIICEAUMSDG \n", + "1627 p-Cresol sulfate WGNAKZGUSRVWRH \n", + "1641 Citric acid KRKNYBCHXYNGOX \n", + "1643 Uric acid LEHOTFFKMJEONL \n", + "1646 Pyroglutamic acid ODHCTXKNWHHXJC \n", + "1647 Cis-aconitic acid GTZCVFVGUGFEME \n", + "1654 Dopamine 3-O-sulfate NaN \n", + "1665 Vanillylmandelic acid CGQCWMIAEPEHNQ \n", + "1673 Acetaminophen Sulfate IGTYILLPRJOVFY \n", + "1684 3-Hydroxyhippuric acid XDOFWFNMYJRHEW \n", + "1687 1,3,7-Trimethyluric acid BYXCFUMGEBZDDI \n", + "1698 Pimelic acid SYEOWUNSTUDKGM \n", + "1711 Suberic acid TYFQFVWCELRYAO \n", + "1716 Azelaic Acid BDJRBEYXGGNYIS \n", + "1726 N-acetyl-L-carnosine BKAYIFDRRZZKNF \n", + "1742 Dopamine 3-O-sulfate NaN \n", + "1749 Acesulfame YGCFIWIQZPHFLU \n", + "1754 Isobutyrylglycine DCICDMMXFIELDF \n", + "1759 Pantothenic acid NaN \n", + "1775 1,3,7-Trimethyluric acid BYXCFUMGEBZDDI \n", + "1806 Suberic acid DKMROQRQHGEIOW \n", + "1813 Azelaic Acid BDJRBEYXGGNYIS \n", + "1821 N-acetyl-L-carnosine BKAYIFDRRZZKNF \n", + "1824 Uric acid LEHOTFFKMJEONL \n", + "1832 Xanthine HXNFUBHNUDHIGC \n", + "1842 Xanthosine UBORTCNDUKBEOP \n", + "1843 Acesulfame YGCFIWIQZPHFLU \n", + "1844 Acetaminophen Glucuronide IPROLSVTVHAQLE \n", + "1850 Acetaminophen Sulfate IGTYILLPRJOVFY \n", + "1859 3-Hydroxyhippuric acid XDOFWFNMYJRHEW \n", + "1860 Theophylline ZFXYFBGIUFBOJW \n", + "1863 3-(3-hydroxyphenyl)-3-hydroxypropionic acid (H... JVGVDSSUAVXRDY \n", + "1864 1,3,7-Trimethyluric acid BYXCFUMGEBZDDI \n", + "1880 p-Cresol sulfate CZNJCCVKDVCRKF \n", + "1887 N-acetyl-L-carnosine BKAYIFDRRZZKNF \n", + "1890 Citric acid KRKNYBCHXYNGOX \n", + "1894 Xanthine LRFVTYWOQMYALW \n", + "1896 Dopamine 3-O-sulfate NaN \n", + "1910 Acetaminophen Glucuronide IPROLSVTVHAQLE \n", + "1917 Acetaminophen Sulfate IGTYILLPRJOVFY \n", + "1925 Theophylline ZFXYFBGIUFBOJW \n", + "1927 Phenol sulfate CTYRPMDGLDAWRQ \n", + "1947 Uric acid LEHOTFFKMJEONL \n", + "1948 Hypoxanthine FDGQSTZJBFJUBT \n", + "1952 Dopamine 3-O-sulfate NaN \n", + "1958 Acesulfame YGCFIWIQZPHFLU \n", + "1982 3-Hydroxyhippuric acid XDOFWFNMYJRHEW \n", + "1988 Phenol sulfate CTYRPMDGLDAWRQ \n", + "1989 N-Isovaleroylglycine IHYJTAOFMMMOPX \n", + "2010 p-Cresol sulfate WGNAKZGUSRVWRH \n", + "2021 Uric acid LEHOTFFKMJEONL \n", + "2023 Acesulfame YGCFIWIQZPHFLU \n", + "2034 Pyrraline NaN \n", + "2039 Saccharin CVHZOJJKTDOEJC \n", + "2042 Theophylline ZFXYFBGIUFBOJW \n", + "2048 5-hydroxyindole sulfate BXFFHSIDQOFMLE \n", + "2056 Indoxyl sulfate BXFFHSIDQOFMLE \n", + "2098 Azelaic Acid BDJRBEYXGGNYIS \n", + "2110 Thymol Sulfate NaN \n", + "2117 Uric acid LEHOTFFKMJEONL \n", + "2121 Acesulfame YGCFIWIQZPHFLU \n", + "2126 4-Hydroxyhippuric acid ZMHLUFWWWPBTIU \n", + "2127 1,7-Dimethyluric acid NOFNCLGCUJJPKU \n", + "2129 Saccharin CVHZOJJKTDOEJC \n", + "2135 Phenol sulfate CTYRPMDGLDAWRQ \n", + "2136 5-hydroxyindole sulfate BXFFHSIDQOFMLE \n", + "2142 Indoxyl sulfate BXFFHSIDQOFMLE \n", + "2170 Salicyluric acid ONJSZLXSECQROL \n", + "2208 Dehydroepiandrosterone Sulfate CZWCKYRVOZZJNM \n", + "2213 Uric acid LEHOTFFKMJEONL \n", + "2215 Acesulfame YGCFIWIQZPHFLU \n", + "2217 Acetaminophen Sulfate IGTYILLPRJOVFY \n", + "2221 Phenol sulfate CTYRPMDGLDAWRQ \n", + "2226 Indoxyl sulfate BXFFHSIDQOFMLE \n", + "2275 Azelaic Acid BDJRBEYXGGNYIS \n", + "2299 Dehydroepiandrosterone Sulfate CZWCKYRVOZZJNM \n", + "2311 Phenol sulfate CTYRPMDGLDAWRQ \n", + "2314 Indoxyl sulfate BXFFHSIDQOFMLE \n", + "2330 p-Cresol glucuronide JPAUCQAJHLSMQW \n", + "2331 Salicyluric acid GCWCVCCEIQXUQU \n", + "2343 N-Acetyltryptophan DZTHIGRZJZPRDV \n", + "2389 Dehydroepiandrosterone Sulfate CZWCKYRVOZZJNM \n", + "2397 Phenol sulfate CTYRPMDGLDAWRQ \n", + "2399 Indoxyl sulfate BXFFHSIDQOFMLE \n", + "2432 Azelaic Acid BDJRBEYXGGNYIS \n", + "2485 Dehydroepiandrosterone Sulfate CZWCKYRVOZZJNM \n", + "2498 Phenol sulfate CTYRPMDGLDAWRQ \n", + "2500 Indoxyl sulfate BXFFHSIDQOFMLE \n", + "2568 Dehydroisoandrosterone 3-glucuronide NaN \n", + "2578 Dehydroepiandrosterone Sulfate CZWCKYRVOZZJNM \n", + "2589 Indoxyl sulfate BXFFHSIDQOFMLE \n", + "2646 Dehydroepiandrosterone Sulfate CZWCKYRVOZZJNM \n", + "2663 Glycocholic acid RFDAIACWWDREDC \n", + "2679 Indoxyl sulfate BXFFHSIDQOFMLE \n", + "2685 p-Cresol sulfate CZNJCCVKDVCRKF \n", + "2695 4-Ethylphenylsulfate NaN \n", + "2750 23-Norcholic acid NaN \n", + "2751 7-Ketodeoxycholic acid OEKUSRBIIZNLHZ \n", + "2757 Pregnanediol-3-glucuronide NaN \n", + "2768 p-Cresol sulfate WGNAKZGUSRVWRH \n", + "2773 4-Ethylphenylsulfate NaN \n", + "2800 Dehydroepiandrosterone Sulfate CZWCKYRVOZZJNM \n", + "2814 Pregnanediol-3-glucuronide NaN \n", + "2822 Cholic acid | Ursocholic acid BHQCQFFYRZLCQQ \n", + "2828 p-Cresol sulfate WGNAKZGUSRVWRH \n", + "2849 Dehydroepiandrosterone Sulfate CZWCKYRVOZZJNM \n", + "2853 Pregnanediol-3-glucuronide LNOHXHDWGCMVCO \n", + "2861 p-Cresol sulfate WGNAKZGUSRVWRH \n", + "2878 Dehydroepiandrosterone Sulfate CZWCKYRVOZZJNM \n", + "2885 p-Cresol sulfate WGNAKZGUSRVWRH \n", + "2902 Dehydroepiandrosterone Sulfate CZWCKYRVOZZJNM \n", + "\n", + " elena_inchikey ionmode \n", + "5 WWNNZCOKKKDOPX-UHFFFAOYSA-N positive \n", + "8 BPSLZWSRHTULGU-UHFFFAOYSA-N positive \n", + "10 ONPXCLZMBSJLSP-CSMHCCOUSA-N positive \n", + "13 SNEIUMQYRCDYCH-LURJTMIESA-N positive \n", + "14 RDHQFKQIGNGIED-MRVPVSSYSA-N positive \n", + "15 KRKNYBCHXYNGOX-UHFFFAOYSA-N positive \n", + "30 VKGZCEJTCKHMRL-VWJPMABRSA-N positive \n", + "41 HVPFXCBJHIIJGS-LURJTMIESA-N | YDGMGEXADBMOMJ-L... positive \n", + "44 BPSLZWSRHTULGU-UHFFFAOYSA-N positive \n", + "45 BPSLZWSRHTULGU-UHFFFAOYSA-N positive \n", + "46 TUHVEAJXIMEOSA-UHFFFAOYSA-N positive \n", + "47 TUHVEAJXIMEOSA-UHFFFAOYSA-N positive \n", + "54 KRKNYBCHXYNGOX-UHFFFAOYSA-N positive \n", + "74 LCHFAYIGHOVWSA-UHFFFAOYSA-N positive \n", + "77 QWYFHHGCZUCMBN-SECBINFHSA-N positive \n", + "89 HCZHHEIFKROPDY-UHFFFAOYSA-N positive \n", + "118 CIQHWLTYGMYQQR-QMMMGPOBSA-N positive \n", + "122 UFAHZIUFPNSHSL-MRVPVSSYSA-N positive \n", + "126 PFWLFWPASULGAN-UHFFFAOYSA-N positive \n", + "127 PFWLFWPASULGAN-UHFFFAOYSA-N positive \n", + "144 HCZHHEIFKROPDY-UHFFFAOYSA-N positive \n", + "164 HVPFXCBJHIIJGS-LURJTMIESA-N | YDGMGEXADBMOMJ-L... positive \n", + "165 BPSLZWSRHTULGU-UHFFFAOYSA-N positive \n", + "166 BPSLZWSRHTULGU-UHFFFAOYSA-N positive \n", + "176 FZWGECJQACGGTI-UHFFFAOYSA-N positive \n", + "186 UFAHZIUFPNSHSL-MRVPVSSYSA-N positive \n", + "195 RSPURTUNRHNVGF-IOSLPCCCSA-N positive \n", + "196 RSPURTUNRHNVGF-IOSLPCCCSA-N positive \n", + "200 WUUGFSXJNOTRMR-IOSLPCCCSA-N positive \n", + "202 JFLIEFSWGNOPJJ-JTQLQIEISA-N positive \n", + "213 SNEIUMQYRCDYCH-LURJTMIESA-N positive \n", + "215 DFPAKSUCGFBDDF-UHFFFAOYSA-N positive \n", + "216 FZWGECJQACGGTI-UHFFFAOYSA-N positive \n", + "232 LCHFAYIGHOVWSA-UHFFFAOYSA-N positive \n", + "247 NPDTUDWGJMBVEP-UHFFFAOYSA-N positive \n", + "248 BPSLZWSRHTULGU-UHFFFAOYSA-N positive \n", + "250 RDHQFKQIGNGIED-MRVPVSSYSA-N positive \n", + "259 UFAHZIUFPNSHSL-MRVPVSSYSA-N positive \n", + "266 PFWLFWPASULGAN-UHFFFAOYSA-N positive \n", + "294 WWNNZCOKKKDOPX-UHFFFAOYSA-N positive \n", + "296 RDHQFKQIGNGIED-MRVPVSSYSA-N positive \n", + "319 VTYFITADLSVOAS-UHFFFAOYSA-N positive \n", + "320 QWYFHHGCZUCMBN-SECBINFHSA-N positive \n", + "321 QWYFHHGCZUCMBN-SECBINFHSA-N positive \n", + "323 VTYFITADLSVOAS-UHFFFAOYSA-N positive \n", + "324 RZVAJINKPMORJF-UHFFFAOYSA-N positive \n", + "327 QIVBCDIJIAJPQS-VIFPVBQESA-N positive \n", + "331 ZFXYFBGIUFBOJW-UHFFFAOYSA-N positive \n", + "336 HCZHHEIFKROPDY-UHFFFAOYSA-N positive \n", + "344 AUNGANRZJHBGPY-SCRDCRAPSA-N positive \n", + "378 LDCYZAJDBXYCGN-VIFPVBQESA-N positive \n", + "386 QWYFHHGCZUCMBN-SECBINFHSA-N positive \n", + "389 QIVBCDIJIAJPQS-VIFPVBQESA-N positive \n", + "393 APJYDQYYACXCRM-UHFFFAOYSA-N positive \n", + "399 RYYVLZVUVIJVGH-UHFFFAOYSA-N positive \n", + "402 JFLIEFSWGNOPJJ-JTQLQIEISA-N positive \n", + "447 BPSLZWSRHTULGU-UHFFFAOYSA-N positive \n", + "454 PFWLFWPASULGAN-UHFFFAOYSA-N positive \n", + "459 QIVBCDIJIAJPQS-VIFPVBQESA-N positive \n", + "462 APJYDQYYACXCRM-UHFFFAOYSA-N positive \n", + "536 LOSHAHDSFZXVCT-LXKVQUBZSA-N positive \n", + "572 LOSHAHDSFZXVCT-LXKVQUBZSA-N positive \n", + "638 MFYSYFVPBJMHGN-ZPOLXVRWSA-N positive \n", + "639 MFYSYFVPBJMHGN-ZPOLXVRWSA-N positive \n", + "801 WWNNZCOKKKDOPX-UHFFFAOYSA-N positive \n", + "804 BPSLZWSRHTULGU-UHFFFAOYSA-N positive \n", + "806 ONPXCLZMBSJLSP-CSMHCCOUSA-N positive \n", + "809 SNEIUMQYRCDYCH-LURJTMIESA-N positive \n", + "810 RDHQFKQIGNGIED-MRVPVSSYSA-N positive \n", + "811 KRKNYBCHXYNGOX-UHFFFAOYSA-N positive \n", + "826 VKGZCEJTCKHMRL-VWJPMABRSA-N positive \n", + "837 HVPFXCBJHIIJGS-LURJTMIESA-N | YDGMGEXADBMOMJ-L... positive \n", + "840 BPSLZWSRHTULGU-UHFFFAOYSA-N positive \n", + "841 BPSLZWSRHTULGU-UHFFFAOYSA-N positive \n", + "842 TUHVEAJXIMEOSA-UHFFFAOYSA-N positive \n", + "843 TUHVEAJXIMEOSA-UHFFFAOYSA-N positive \n", + "850 KRKNYBCHXYNGOX-UHFFFAOYSA-N positive \n", + "870 LCHFAYIGHOVWSA-UHFFFAOYSA-N positive \n", + "873 QWYFHHGCZUCMBN-SECBINFHSA-N positive \n", + "885 HCZHHEIFKROPDY-UHFFFAOYSA-N positive \n", + "914 CIQHWLTYGMYQQR-QMMMGPOBSA-N positive \n", + "918 UFAHZIUFPNSHSL-MRVPVSSYSA-N positive \n", + "922 PFWLFWPASULGAN-UHFFFAOYSA-N positive \n", + "923 PFWLFWPASULGAN-UHFFFAOYSA-N positive \n", + "940 HCZHHEIFKROPDY-UHFFFAOYSA-N positive \n", + "960 HVPFXCBJHIIJGS-LURJTMIESA-N | YDGMGEXADBMOMJ-L... positive \n", + "961 BPSLZWSRHTULGU-UHFFFAOYSA-N positive \n", + "962 BPSLZWSRHTULGU-UHFFFAOYSA-N positive \n", + "972 FZWGECJQACGGTI-UHFFFAOYSA-N positive \n", + "982 UFAHZIUFPNSHSL-MRVPVSSYSA-N positive \n", + "991 RSPURTUNRHNVGF-IOSLPCCCSA-N positive \n", + "992 RSPURTUNRHNVGF-IOSLPCCCSA-N positive \n", + "996 WUUGFSXJNOTRMR-IOSLPCCCSA-N positive \n", + "998 JFLIEFSWGNOPJJ-JTQLQIEISA-N positive \n", + "1009 SNEIUMQYRCDYCH-LURJTMIESA-N positive \n", + "1011 DFPAKSUCGFBDDF-UHFFFAOYSA-N positive \n", + "1012 FZWGECJQACGGTI-UHFFFAOYSA-N positive \n", + "1028 LCHFAYIGHOVWSA-UHFFFAOYSA-N positive \n", + "1043 NPDTUDWGJMBVEP-UHFFFAOYSA-N positive \n", + "1044 BPSLZWSRHTULGU-UHFFFAOYSA-N positive \n", + "1046 RDHQFKQIGNGIED-MRVPVSSYSA-N positive \n", + "1055 UFAHZIUFPNSHSL-MRVPVSSYSA-N positive \n", + "1062 PFWLFWPASULGAN-UHFFFAOYSA-N positive \n", + "1090 WWNNZCOKKKDOPX-UHFFFAOYSA-N positive \n", + "1092 RDHQFKQIGNGIED-MRVPVSSYSA-N positive \n", + "1115 VTYFITADLSVOAS-UHFFFAOYSA-N positive \n", + "1116 QWYFHHGCZUCMBN-SECBINFHSA-N positive \n", + "1117 QWYFHHGCZUCMBN-SECBINFHSA-N positive \n", + "1119 VTYFITADLSVOAS-UHFFFAOYSA-N positive \n", + "1120 RZVAJINKPMORJF-UHFFFAOYSA-N positive \n", + "1123 QIVBCDIJIAJPQS-VIFPVBQESA-N positive \n", + "1127 ZFXYFBGIUFBOJW-UHFFFAOYSA-N positive \n", + "1132 HCZHHEIFKROPDY-UHFFFAOYSA-N positive \n", + "1140 AUNGANRZJHBGPY-SCRDCRAPSA-N positive \n", + "1174 LDCYZAJDBXYCGN-VIFPVBQESA-N positive \n", + "1182 QWYFHHGCZUCMBN-SECBINFHSA-N positive \n", + "1185 QIVBCDIJIAJPQS-VIFPVBQESA-N positive \n", + "1189 APJYDQYYACXCRM-UHFFFAOYSA-N positive \n", + "1195 RYYVLZVUVIJVGH-UHFFFAOYSA-N positive \n", + "1198 JFLIEFSWGNOPJJ-JTQLQIEISA-N positive \n", + "1243 BPSLZWSRHTULGU-UHFFFAOYSA-N positive \n", + "1250 PFWLFWPASULGAN-UHFFFAOYSA-N positive \n", + "1255 QIVBCDIJIAJPQS-VIFPVBQESA-N positive \n", + "1258 APJYDQYYACXCRM-UHFFFAOYSA-N positive \n", + "1332 LOSHAHDSFZXVCT-LXKVQUBZSA-N positive \n", + "1368 LOSHAHDSFZXVCT-LXKVQUBZSA-N positive \n", + "1434 MFYSYFVPBJMHGN-ZPOLXVRWSA-N positive \n", + "1435 MFYSYFVPBJMHGN-ZPOLXVRWSA-N positive \n", + "1594 ODBLHEXUDAPZAU-UHFFFAOYSA-N negative \n", + "1599 BKAYIFDRRZZKNF-SECBINFHSA-N negative \n", + "1601 OTCCIMWXFLJLIA-BYPYZUCNSA-N negative \n", + "1607 ODHCTXKNWHHXJC-VKHMYHEASA-N negative \n", + "1608 GTZCVFVGUGFEME-IWQZZHSRSA-N negative \n", + "1609 KQTIIICEAUMSDG-UHFFFAOYSA-N negative \n", + "1627 WGNAKZGUSRVWRH-UHFFFAOYSA-N negative \n", + "1641 KRKNYBCHXYNGOX-UHFFFAOYSA-N negative \n", + "1643 LEHOTFFKMJEONL-UHFFFAOYSA-N negative \n", + "1646 ODHCTXKNWHHXJC-VKHMYHEASA-N negative \n", + "1647 GTZCVFVGUGFEME-IWQZZHSRSA-N negative \n", + "1654 NZKRYJGNYPYXJZ-UHFFFAOYSA-N negative \n", + "1665 CGQCWMIAEPEHNQ-QMMMGPOBSA-N negative \n", + "1673 IGTYILLPRJOVFY-UHFFFAOYSA-N negative \n", + "1684 XDOFWFNMYJRHEW-UHFFFAOYSA-N negative \n", + "1687 BYXCFUMGEBZDDI-UHFFFAOYSA-N negative \n", + "1698 WLJVNTCWHIRURA-UHFFFAOYSA-N negative \n", + "1711 TYFQFVWCELRYAO-UHFFFAOYSA-N negative \n", + "1716 BDJRBEYXGGNYIS-UHFFFAOYSA-N negative \n", + "1726 BKAYIFDRRZZKNF-SECBINFHSA-N negative \n", + "1742 NZKRYJGNYPYXJZ-UHFFFAOYSA-N negative \n", + "1749 YGCFIWIQZPHFLU-UHFFFAOYSA-N negative \n", + "1754 DCICDMMXFIELDF-UHFFFAOYSA-N negative \n", + "1759 GHOKWGTUZJEAQD-ZETCQYMHSA-N negative \n", + "1775 BYXCFUMGEBZDDI-UHFFFAOYSA-N negative \n", + "1806 TYFQFVWCELRYAO-UHFFFAOYSA-N negative \n", + "1813 BDJRBEYXGGNYIS-UHFFFAOYSA-N negative \n", + "1821 BKAYIFDRRZZKNF-SECBINFHSA-N negative \n", + "1824 LEHOTFFKMJEONL-UHFFFAOYSA-N negative \n", + "1832 LRFVTYWOQMYALW-UHFFFAOYSA-N negative \n", + "1842 UBORTCNDUKBEOP-UUOKFMHZSA-N negative \n", + "1843 YGCFIWIQZPHFLU-UHFFFAOYSA-N negative \n", + "1844 IPROLSVTVHAQLE-BYNIDDHOSA-N negative \n", + "1850 IGTYILLPRJOVFY-UHFFFAOYSA-N negative \n", + "1859 XDOFWFNMYJRHEW-UHFFFAOYSA-N negative \n", + "1860 ZFXYFBGIUFBOJW-UHFFFAOYSA-N negative \n", + "1863 KHTAGVZHYUZYMF-UHFFFAOYSA-N negative \n", + "1864 BYXCFUMGEBZDDI-UHFFFAOYSA-N negative \n", + "1880 WGNAKZGUSRVWRH-UHFFFAOYSA-N negative \n", + "1887 BKAYIFDRRZZKNF-SECBINFHSA-N negative \n", + "1890 KRKNYBCHXYNGOX-UHFFFAOYSA-N negative \n", + "1894 LRFVTYWOQMYALW-UHFFFAOYSA-N negative \n", + "1896 NZKRYJGNYPYXJZ-UHFFFAOYSA-N negative \n", + "1910 IPROLSVTVHAQLE-BYNIDDHOSA-N negative \n", + "1917 IGTYILLPRJOVFY-UHFFFAOYSA-N negative \n", + "1925 ZFXYFBGIUFBOJW-UHFFFAOYSA-N negative \n", + "1927 CTYRPMDGLDAWRQ-UHFFFAOYSA-N negative \n", + "1947 LEHOTFFKMJEONL-UHFFFAOYSA-N negative \n", + "1948 FDGQSTZJBFJUBT-UHFFFAOYSA-N negative \n", + "1952 NZKRYJGNYPYXJZ-UHFFFAOYSA-N negative \n", + "1958 YGCFIWIQZPHFLU-UHFFFAOYSA-N negative \n", + "1982 XDOFWFNMYJRHEW-UHFFFAOYSA-N negative \n", + "1988 CTYRPMDGLDAWRQ-UHFFFAOYSA-N negative \n", + "1989 ZRQXMKMBBMNNQC-UHFFFAOYSA-N negative \n", + "2010 WGNAKZGUSRVWRH-UHFFFAOYSA-N negative \n", + "2021 LEHOTFFKMJEONL-UHFFFAOYSA-N negative \n", + "2023 YGCFIWIQZPHFLU-UHFFFAOYSA-N negative \n", + "2034 VTYFITADLSVOAS-UHFFFAOYSA-N negative \n", + "2039 CVHZOJJKTDOEJC-UHFFFAOYSA-N negative \n", + "2042 ZFXYFBGIUFBOJW-UHFFFAOYSA-N negative \n", + "2048 YJRFFCVUYDRNTR-UHFFFAOYSA-N negative \n", + "2056 BXFFHSIDQOFMLE-UHFFFAOYSA-N negative \n", + "2098 BDJRBEYXGGNYIS-UHFFFAOYSA-N negative \n", + "2110 NODSEPOUFZPJEQ-UHFFFAOYSA-N negative \n", + "2117 LEHOTFFKMJEONL-UHFFFAOYSA-N negative \n", + "2121 YGCFIWIQZPHFLU-UHFFFAOYSA-N negative \n", + "2126 ZMHLUFWWWPBTIU-UHFFFAOYSA-N negative \n", + "2127 NOFNCLGCUJJPKU-UHFFFAOYSA-N negative \n", + "2129 CVHZOJJKTDOEJC-UHFFFAOYSA-N negative \n", + "2135 CTYRPMDGLDAWRQ-UHFFFAOYSA-N negative \n", + "2136 YJRFFCVUYDRNTR-UHFFFAOYSA-N negative \n", + "2142 BXFFHSIDQOFMLE-UHFFFAOYSA-N negative \n", + "2170 ONJSZLXSECQROL-UHFFFAOYSA-N negative \n", + "2208 CZWCKYRVOZZJNM-USOAJAOKSA-N negative \n", + "2213 LEHOTFFKMJEONL-UHFFFAOYSA-N negative \n", + "2215 YGCFIWIQZPHFLU-UHFFFAOYSA-N negative \n", + "2217 IGTYILLPRJOVFY-UHFFFAOYSA-N negative \n", + "2221 CTYRPMDGLDAWRQ-UHFFFAOYSA-N negative \n", + "2226 BXFFHSIDQOFMLE-UHFFFAOYSA-N negative \n", + "2275 BDJRBEYXGGNYIS-UHFFFAOYSA-N negative \n", + "2299 CZWCKYRVOZZJNM-USOAJAOKSA-N negative \n", + "2311 CTYRPMDGLDAWRQ-UHFFFAOYSA-N negative \n", + "2314 BXFFHSIDQOFMLE-UHFFFAOYSA-N negative \n", + "2330 JPAUCQAJHLSMQW-XPORZQOISA-N negative \n", + "2331 ONJSZLXSECQROL-UHFFFAOYSA-N negative \n", + "2343 DZTHIGRZJZPRDV-LBPRGKRZSA-N negative \n", + "2389 CZWCKYRVOZZJNM-USOAJAOKSA-N negative \n", + "2397 CTYRPMDGLDAWRQ-UHFFFAOYSA-N negative \n", + "2399 BXFFHSIDQOFMLE-UHFFFAOYSA-N negative \n", + "2432 BDJRBEYXGGNYIS-UHFFFAOYSA-N negative \n", + "2485 CZWCKYRVOZZJNM-USOAJAOKSA-N negative \n", + "2498 CTYRPMDGLDAWRQ-UHFFFAOYSA-N negative \n", + "2500 BXFFHSIDQOFMLE-UHFFFAOYSA-N negative \n", + "2568 GLONBVCUAVPJFV-CLIRWHJISA-N negative \n", + "2578 CZWCKYRVOZZJNM-USOAJAOKSA-N negative \n", + "2589 BXFFHSIDQOFMLE-UHFFFAOYSA-N negative \n", + "2646 CZWCKYRVOZZJNM-USOAJAOKSA-N negative \n", + "2663 RFDAIACWWDREDC-FRVQLJSFSA-N negative \n", + "2679 BXFFHSIDQOFMLE-UHFFFAOYSA-N negative \n", + "2685 WGNAKZGUSRVWRH-UHFFFAOYSA-N negative \n", + "2695 DWZGLEPNCRFCEP-UHFFFAOYSA-N negative \n", + "2750 SHUYNJFEXPRUGR-RTCCEZQESA-N negative \n", + "2751 RHCPKKNRWFXMAT-RRWYKFPJSA-N negative \n", + "2757 ZFFFJLDTCLJDHL-JQYCEVDMSA-N negative \n", + "2768 WGNAKZGUSRVWRH-UHFFFAOYSA-N negative \n", + "2773 DWZGLEPNCRFCEP-UHFFFAOYSA-N negative \n", + "2800 CZWCKYRVOZZJNM-USOAJAOKSA-N negative \n", + "2814 ZFFFJLDTCLJDHL-JQYCEVDMSA-N negative \n", + "2822 BHQCQFFYRZLCQQ-OELDTZBJSA-N | BHQCQFFYRZLCQQ-U... negative \n", + "2828 WGNAKZGUSRVWRH-UHFFFAOYSA-N negative \n", + "2849 CZWCKYRVOZZJNM-USOAJAOKSA-N negative \n", + "2853 ZFFFJLDTCLJDHL-JQYCEVDMSA-N negative \n", + "2861 WGNAKZGUSRVWRH-UHFFFAOYSA-N negative \n", + "2878 CZWCKYRVOZZJNM-USOAJAOKSA-N negative \n", + "2885 WGNAKZGUSRVWRH-UHFFFAOYSA-N negative \n", + "2902 CZWCKYRVOZZJNM-USOAJAOKSA-N negative " + ] + }, + "execution_count": 73, + "metadata": {}, + "output_type": "execute_result" + } + ], + "source": [ + "pd.set_option('display.max_rows', 250)\n", + "\n", + "combined_ms2query_results.loc[combined_ms2query_results[\"elena_inchikey\"] != \"nan\", [\"query_spectrum_nr\", \"analog_compound_name\",\"elena_compound_name\", \"inchikey\", \"elena_inchikey\", \"ionmode\"]]" + ] + }, + { + "cell_type": "code", + "execution_count": 76, + "id": "621f6a3f-16b4-44f1-a0af-743414d44f0d", + "metadata": {}, + "outputs": [], + "source": [ + "combined_ms2query_results = combined_ms2query_results.fillna(\"unknown\")" + ] + }, + { + "cell_type": "code", + "execution_count": 77, + "id": "511057d2-b2c9-47b4-abec-74644858e743", + "metadata": {}, + "outputs": [], + "source": [ + "combined_ms2query_results.to_csv(\"ms2query_and_NPC_annotation.csv\")" + ] + }, + { + "cell_type": "markdown", + "id": "7434ca90-0612-4523-aec5-4185abb7c73c", + "metadata": {}, + "source": [ + "# Only spectra of interest" + ] + }, + { + "cell_type": "code", + "execution_count": 106, + "id": "3c4ac7dc-5d51-46ff-a141-4b3ee327bc98", + "metadata": {}, + "outputs": [], + "source": [ + "from matchms.importing import load_from_mgf\n", + "all_spectra = list(load_from_mgf(\"cleaned_spectra_pos_neg_with_numbering.mgf\"))" + ] + }, + { + "cell_type": "code", + "execution_count": 108, + "id": "d005a11f-ad52-4c4a-814c-70de5ab03961", + "metadata": {}, + "outputs": [], + "source": [ + "selected_spectra = []\n", + "for spectrum in all_spectra:\n", + " if spectrum.get(\"query_spectrum_nr\") in (\"pos_1198\", \"neg_366\", \"pos_401\", \"neg_316\", \"pos_113\", \"neg_157\", \"pos_970\", \"pos_173\", \n", + " \"neg_1189\", \"pos_1072\", \"pos_274\", \"pos_275\", \"neg_849\", \"neg_1298\", \"neg_1275\",\n", + " \"neg_144\", \"pos_1331\", \"pos_334\", \"neg_543\", \"neg_241\",\n", + " \"pos_432\", \"pos_1220\", \"pos_495\", \"neg_974\", \"neg_970\", \"neg_1170\", \"pos_1292\",\n", + " \"neg_132\", \"pos_977\", \"pos_179\", \"neg_217\", \"pos_935\", \"pos_138\", \"neg_121\",\n", + " \"neg_744\", \"neg_750\", \"pos_1384\", \"pos_587\", \"neg_378\", \"neg_830\", \"neg_939\"):\n", + " selected_spectra.append(spectrum)\n" + ] + }, + { + "cell_type": "code", + "execution_count": 116, + "id": "20d4aa09-6fda-4704-9fd2-b68d489941ad", + "metadata": {}, + "outputs": [], + "source": [ + "from matchms.exporting import save_as_mgf\n", + "save_as_mgf(selected_spectra, \"clustering_spectra.mgf\")" + ] + }, + { + "cell_type": "code", + "execution_count": 115, + "id": "d61c9d2b-e83a-4066-9c01-a2234220ad4d", + "metadata": {}, + "outputs": [], + "source": [ + "selected_results = combined_results[combined_results[\"query_spectrum_nr\"].isin([\"pos_1198\", \"neg_366\", \"pos_401\", \"neg_316\", \"pos_113\", \"neg_157\", \"pos_970\", \"pos_173\", \n", + " \"neg_1189\", \"pos_1072\", \"pos_274\", \"pos_275\", \"neg_849\", \"neg_1298\", \"neg_1275\",\n", + " \"neg_144\", \"pos_1331\", \"pos_334\", \"neg_543\", \"neg_241\",\n", + " \"pos_432\", \"pos_1220\", \"pos_495\", \"neg_974\", \"neg_970\", \"neg_1170\", \"pos_1292\",\n", + " \"neg_132\", \"pos_977\", \"pos_179\", \"neg_217\", \"pos_935\", \"pos_138\", \"neg_121\",\n", + " \"neg_744\", \"neg_750\", \"pos_1384\", \"pos_587\", \"neg_378\", \"neg_830\", \"neg_939\"])]" + ] + }, + { + "cell_type": "code", + "execution_count": 117, + "id": "e3b63ff8-031d-4a8f-8a09-ec86296f4bd6", + "metadata": {}, + "outputs": [], + "source": [ + "selected_results.to_csv(\"selected_clustering_spectra_ms2query_and_NPC_annotation.csv\")" + ] + }, + { + "cell_type": "code", + "execution_count": null, + "id": "2663c08e-4cea-4042-8071-50b116bcc4a6", + "metadata": {}, + "outputs": [], + "source": [] + } + ], + "metadata": { + "kernelspec": { + "display_name": "Python 3 (ipykernel)", + "language": "python", + "name": "python3" + }, + "language_info": { + "codemirror_mode": { + "name": "ipython", + "version": 3 + }, + "file_extension": ".py", + "mimetype": "text/x-python", + "name": "python", + "nbconvert_exporter": "python", + "pygments_lexer": "ipython3", + "version": "3.9.18" + } + }, + "nbformat": 4, + "nbformat_minor": 5 +}