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": [ + "
\n", + " | query_spectrum_nr | \n", + "ms2query_model_prediction | \n", + "precursor_mz_difference | \n", + "precursor_mz_query_spectrum | \n", + "precursor_mz_analog | \n", + "inchikey | \n", + "analog_compound_name | \n", + "smiles | \n", + "rtinminutes | \n", + "cf_kingdom | \n", + "cf_superclass | \n", + "cf_class | \n", + "cf_subclass | \n", + "cf_direct_parent | \n", + "npc_class_results | \n", + "npc_superclass_results | \n", + "npc_pathway_results | \n", + "ionmode | \n", + "
---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|
0 | \n", + "pos_1 | \n", + "0.9150 | \n", + "0.0004 | \n", + "203.2234 | \n", + "203.2230 | \n", + "PFNFFQXMRSDOHW | \n", + "SPERMINE | \n", + "NCCCNCCCCNCCCN | \n", + "0.372183 | \n", + "Organic compounds | \n", + "Organic nitrogen compounds | \n", + "Organonitrogen compounds | \n", + "Amines | \n", + "Dialkylamines | \n", + "Polyamines | \n", + "Ornithine alkaloids | \n", + "Alkaloids | \n", + "positive | \n", + "
1 | \n", + "pos_2 | \n", + "0.3530 | \n", + "NaN | \n", + "223.9854 | \n", + "NaN | \n", + "NaN | \n", + "NaN | \n", + "NaN | \n", + "0.412767 | \n", + "unknown | \n", + "NaN | \n", + "NaN | \n", + "NaN | \n", + "NaN | \n", + "NaN | \n", + "NaN | \n", + "NaN | \n", + "positive | \n", + "
2 | \n", + "pos_3 | \n", + "0.9150 | \n", + "0.0004 | \n", + "170.0924 | \n", + "170.0920 | \n", + "JDHILDINMRGULE | \n", + "N.pi.-Methyl-L-histidine | \n", + "Cn1cncc1C[C@@H](C(=O)O)N | \n", + "0.626817 | \n", + "Organic compounds | \n", + "Organic acids and derivatives | \n", + "Carboxylic acids and derivatives | \n", + "Amino acids, peptides, and analogues | \n", + "Histidine and derivatives | \n", + "Aminoacids | \n", + "Small peptides | \n", + "Amino acids and Peptides | \n", + "positive | \n", + "
3 | \n", + "pos_4 | \n", + "0.5869 | \n", + "NaN | \n", + "160.0963 | \n", + "NaN | \n", + "NaN | \n", + "NaN | \n", + "NaN | \n", + "0.667783 | \n", + "unknown | \n", + "NaN | \n", + "NaN | \n", + "NaN | \n", + "NaN | \n", + "NaN | \n", + "NaN | \n", + "NaN | \n", + "positive | \n", + "
4 | \n", + "pos_5 | \n", + "0.5869 | \n", + "NaN | \n", + "160.0970 | \n", + "NaN | \n", + "NaN | \n", + "NaN | \n", + "NaN | \n", + "0.667783 | \n", + "unknown | \n", + "NaN | \n", + "NaN | \n", + "NaN | \n", + "NaN | \n", + "NaN | \n", + "NaN | \n", + "NaN | \n", + "positive | \n", + "
... | \n", + "... | \n", + "... | \n", + "... | \n", + "... | \n", + "... | \n", + "... | \n", + "... | \n", + "... | \n", + "... | \n", + "... | \n", + "... | \n", + "... | \n", + "... | \n", + "... | \n", + "... | \n", + "... | \n", + "... | \n", + "... | \n", + "
2902 | \n", + "neg_1311 | \n", + "0.9585 | \n", + "0.0008 | \n", + "367.1578 | \n", + "367.1586 | \n", + "CZWCKYRVOZZJNM | \n", + "Dehydroisoandrosterone sulfate | \n", + "C[C@]12CC[C@H]3[C@H]([C@@H]1CCC2=O)CC=C4[C@@]3... | \n", + "7.964783 | \n", + "unknown | \n", + "unknown | \n", + "unknown | \n", + "unknown | \n", + "unknown | \n", + "NaN | \n", + "NaN | \n", + "NaN | \n", + "negative | \n", + "
2903 | \n", + "neg_1312 | \n", + "0.9364 | \n", + "0.0008 | \n", + "369.1732 | \n", + "369.1740 | \n", + "ZMITXKRGXGRMKS | \n", + "Androsterone sulfate | \n", + "C[C@]12CC[C@H](C[C@@H]1CC[C@@H]3[C@@H]2CC[C@]4... | \n", + "8.584184 | \n", + "unknown | \n", + "unknown | \n", + "unknown | \n", + "unknown | \n", + "unknown | \n", + "NaN | \n", + "NaN | \n", + "NaN | \n", + "negative | \n", + "
2904 | \n", + "neg_1313 | \n", + "0.9569 | \n", + "0.0006 | \n", + "329.2323 | \n", + "329.2329 | \n", + "MDIUMSLCYIJBQC | \n", + "FA 18:1+3O | \n", + "O=C(O)CCCCCCCC(O)C=CC(O)C(O)CCCCC | \n", + "8.958633 | \n", + "Organic compounds | \n", + "Lipids and lipid-like molecules | \n", + "Fatty Acyls | \n", + "Fatty acids and conjugates | \n", + "Long-chain fatty acids | \n", + "Other Octadecanoids | \n", + "Octadecanoids | \n", + "Fatty acids | \n", + "negative | \n", + "
2905 | \n", + "neg_1314 | \n", + "0.9569 | \n", + "0.0010 | \n", + "293.1750 | \n", + "293.1760 | \n", + "NLDDIKRKFXEWBK | \n", + "6-Gingerol CollisionEnergy:102040 | \n", + "CCCCCC(O)CC(=O)CCc1ccc(O)c(OC)c1 | \n", + "9.783950 | \n", + "Organic compounds | \n", + "Benzenoids | \n", + "Phenols | \n", + "Methoxyphenols | \n", + "Gingerols | \n", + "NaN | \n", + "NaN | \n", + "NaN | \n", + "negative | \n", + "
2906 | \n", + "neg_1315 | \n", + "0.9569 | \n", + "0.0004 | \n", + "329.2332 | \n", + "329.2336 | \n", + "DNWUYCUUEGGVPR | \n", + "(Z)-9,12,13-trihydroxyoctadec-15-enoic acid | \n", + "CC/C=C\\CC(C(CCC(CCCCCCCC(=O)O)O)O)O | \n", + "9.865933 | \n", + "unknown | \n", + "unknown | \n", + "unknown | \n", + "unknown | \n", + "unknown | \n", + "NaN | \n", + "NaN | \n", + "NaN | \n", + "negative | \n", + "
2907 rows × 18 columns
\n", + "\n", + " | query_spectrum_nr | \n", + "ms2query_model_prediction | \n", + "precursor_mz_difference | \n", + "precursor_mz_query_spectrum | \n", + "precursor_mz_analog | \n", + "inchikey | \n", + "analog_compound_name | \n", + "smiles | \n", + "rtinminutes | \n", + "cf_kingdom | \n", + "cf_superclass | \n", + "cf_class | \n", + "cf_subclass | \n", + "cf_direct_parent | \n", + "npc_class_results | \n", + "npc_superclass_results | \n", + "npc_pathway_results | \n", + "ionmode | \n", + "elena_compound_name | \n", + "elena_inchikey | \n", + "
---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|
0 | \n", + "pos_1 | \n", + "0.9150 | \n", + "0.0004 | \n", + "203.2234 | \n", + "203.2230 | \n", + "PFNFFQXMRSDOHW | \n", + "SPERMINE | \n", + "NCCCNCCCCNCCCN | \n", + "0.372183 | \n", + "Organic compounds | \n", + "Organic nitrogen compounds | \n", + "Organonitrogen compounds | \n", + "Amines | \n", + "Dialkylamines | \n", + "Polyamines | \n", + "Ornithine alkaloids | \n", + "Alkaloids | \n", + "positive | \n", + "nan | \n", + "nan | \n", + "
1 | \n", + "pos_2 | \n", + "0.3530 | \n", + "NaN | \n", + "223.9854 | \n", + "NaN | \n", + "NaN | \n", + "NaN | \n", + "NaN | \n", + "0.412767 | \n", + "unknown | \n", + "NaN | \n", + "NaN | \n", + "NaN | \n", + "NaN | \n", + "NaN | \n", + "NaN | \n", + "NaN | \n", + "positive | \n", + "nan | \n", + "nan | \n", + "
2 | \n", + "pos_3 | \n", + "0.9150 | \n", + "0.0004 | \n", + "170.0924 | \n", + "170.0920 | \n", + "JDHILDINMRGULE | \n", + "N.pi.-Methyl-L-histidine | \n", + "Cn1cncc1C[C@@H](C(=O)O)N | \n", + "0.626817 | \n", + "Organic compounds | \n", + "Organic acids and derivatives | \n", + "Carboxylic acids and derivatives | \n", + "Amino acids, peptides, and analogues | \n", + "Histidine and derivatives | \n", + "Aminoacids | \n", + "Small peptides | \n", + "Amino acids and Peptides | \n", + "positive | \n", + "nan | \n", + "nan | \n", + "
3 | \n", + "pos_4 | \n", + "0.5869 | \n", + "NaN | \n", + "160.0963 | \n", + "NaN | \n", + "NaN | \n", + "NaN | \n", + "NaN | \n", + "0.667783 | \n", + "unknown | \n", + "NaN | \n", + "NaN | \n", + "NaN | \n", + "NaN | \n", + "NaN | \n", + "NaN | \n", + "NaN | \n", + "positive | \n", + "nan | \n", + "nan | \n", + "
4 | \n", + "pos_5 | \n", + "0.5869 | \n", + "NaN | \n", + "160.0970 | \n", + "NaN | \n", + "NaN | \n", + "NaN | \n", + "NaN | \n", + "0.667783 | \n", + "unknown | \n", + "NaN | \n", + "NaN | \n", + "NaN | \n", + "NaN | \n", + "NaN | \n", + "NaN | \n", + "NaN | \n", + "positive | \n", + "nan | \n", + "nan | \n", + "
... | \n", + "... | \n", + "... | \n", + "... | \n", + "... | \n", + "... | \n", + "... | \n", + "... | \n", + "... | \n", + "... | \n", + "... | \n", + "... | \n", + "... | \n", + "... | \n", + "... | \n", + "... | \n", + "... | \n", + "... | \n", + "... | \n", + "... | \n", + "... | \n", + "
2902 | \n", + "neg_1311 | \n", + "0.9585 | \n", + "0.0008 | \n", + "367.1578 | \n", + "367.1586 | \n", + "CZWCKYRVOZZJNM | \n", + "Dehydroisoandrosterone sulfate | \n", + "C[C@]12CC[C@H]3[C@H]([C@@H]1CCC2=O)CC=C4[C@@]3... | \n", + "7.964783 | \n", + "unknown | \n", + "unknown | \n", + "unknown | \n", + "unknown | \n", + "unknown | \n", + "NaN | \n", + "NaN | \n", + "NaN | \n", + "negative | \n", + "Dehydroepiandrosterone Sulfate | \n", + "CZWCKYRVOZZJNM-USOAJAOKSA-N | \n", + "
2903 | \n", + "neg_1312 | \n", + "0.9364 | \n", + "0.0008 | \n", + "369.1732 | \n", + "369.1740 | \n", + "ZMITXKRGXGRMKS | \n", + "Androsterone sulfate | \n", + "C[C@]12CC[C@H](C[C@@H]1CC[C@@H]3[C@@H]2CC[C@]4... | \n", + "8.584184 | \n", + "unknown | \n", + "unknown | \n", + "unknown | \n", + "unknown | \n", + "unknown | \n", + "NaN | \n", + "NaN | \n", + "NaN | \n", + "negative | \n", + "nan | \n", + "nan | \n", + "
2904 | \n", + "neg_1313 | \n", + "0.9569 | \n", + "0.0006 | \n", + "329.2323 | \n", + "329.2329 | \n", + "MDIUMSLCYIJBQC | \n", + "FA 18:1+3O | \n", + "O=C(O)CCCCCCCC(O)C=CC(O)C(O)CCCCC | \n", + "8.958633 | \n", + "Organic compounds | \n", + "Lipids and lipid-like molecules | \n", + "Fatty Acyls | \n", + "Fatty acids and conjugates | \n", + "Long-chain fatty acids | \n", + "Other Octadecanoids | \n", + "Octadecanoids | \n", + "Fatty acids | \n", + "negative | \n", + "nan | \n", + "nan | \n", + "
2905 | \n", + "neg_1314 | \n", + "0.9569 | \n", + "0.0010 | \n", + "293.1750 | \n", + "293.1760 | \n", + "NLDDIKRKFXEWBK | \n", + "6-Gingerol CollisionEnergy:102040 | \n", + "CCCCCC(O)CC(=O)CCc1ccc(O)c(OC)c1 | \n", + "9.783950 | \n", + "Organic compounds | \n", + "Benzenoids | \n", + "Phenols | \n", + "Methoxyphenols | \n", + "Gingerols | \n", + "NaN | \n", + "NaN | \n", + "NaN | \n", + "negative | \n", + "nan | \n", + "nan | \n", + "
2906 | \n", + "neg_1315 | \n", + "0.9569 | \n", + "0.0004 | \n", + "329.2332 | \n", + "329.2336 | \n", + "DNWUYCUUEGGVPR | \n", + "(Z)-9,12,13-trihydroxyoctadec-15-enoic acid | \n", + "CC/C=C\\CC(C(CCC(CCCCCCCC(=O)O)O)O)O | \n", + "9.865933 | \n", + "unknown | \n", + "unknown | \n", + "unknown | \n", + "unknown | \n", + "unknown | \n", + "NaN | \n", + "NaN | \n", + "NaN | \n", + "negative | \n", + "nan | \n", + "nan | \n", + "
2907 rows × 20 columns
\n", + "\n", + " | query_spectrum_nr | \n", + "analog_compound_name | \n", + "elena_compound_name | \n", + "inchikey | \n", + "elena_inchikey | \n", + "ionmode | \n", + "
---|---|---|---|---|---|---|
5 | \n", + "pos_6 | \n", + "TRIGONELLINE | \n", + "Trigonelline | \n", + "WWNNZCOKKKDOPX | \n", + "WWNNZCOKKKDOPX-UHFFFAOYSA-N | \n", + "positive | \n", + "
8 | \n", + "pos_9 | \n", + "Stachydrine (L-proline betaine) | \n", + "1-Methylpiperidine-2-carboxylic acid (N-methyl... | \n", + "CMUNUTVVOOHQPW | \n", + "BPSLZWSRHTULGU-UHFFFAOYSA-N | \n", + "positive | \n", + "
10 | \n", + "pos_11 | \n", + "H-Pro-Hyp-OH | \n", + "Prolylhydroxyproline | \n", + "ONPXCLZMBSJLSP | \n", + "ONPXCLZMBSJLSP-CSMHCCOUSA-N | \n", + "positive | \n", + "
13 | \n", + "pos_14 | \n", + "ACETYL ARGININE | \n", + "N-a-Acetyl-L-arginine | \n", + "SNEIUMQYRCDYCH | \n", + "SNEIUMQYRCDYCH-LURJTMIESA-N | \n", + "positive | \n", + "
14 | \n", + "pos_15 | \n", + "ACETYL-CARNITINE | \n", + "L-Acetylcarnitine CAR(2:0) | \n", + "RDHQFKQIGNGIED | \n", + "RDHQFKQIGNGIED-MRVPVSSYSA-N | \n", + "positive | \n", + "
15 | \n", + "pos_16 | \n", + "NaN | \n", + "Citric acid | \n", + "NaN | \n", + "KRKNYBCHXYNGOX-UHFFFAOYSA-N | \n", + "positive | \n", + "
30 | \n", + "pos_31 | \n", + "Succinoadenosine | \n", + "Succinyladenosine | \n", + "VKGZCEJTCKHMRL | \n", + "VKGZCEJTCKHMRL-VWJPMABRSA-N | \n", + "positive | \n", + "
41 | \n", + "pos_42 | \n", + "\"N,N-DIMETHYL-ARGININE\" | \n", + "Symmetric | Asymmetric Dimethylarginine | \n", + "YDGMGEXADBMOMJ | \n", + "HVPFXCBJHIIJGS-LURJTMIESA-N | YDGMGEXADBMOMJ-L... | \n", + "positive | \n", + "
44 | \n", + "pos_45 | \n", + "1,1-DIMETHYL-PROLINIUM | \n", + "1-Methylpiperidine-2-carboxylic acid (N-methyl... | \n", + "CMUNUTVVOOHQPW | \n", + "BPSLZWSRHTULGU-UHFFFAOYSA-N | \n", + "positive | \n", + "
45 | \n", + "pos_46 | \n", + "1,1-DIMETHYL-PROLINIUM | \n", + "1-Methylpiperidine-2-carboxylic acid (N-methyl... | \n", + "CMUNUTVVOOHQPW | \n", + "BPSLZWSRHTULGU-UHFFFAOYSA-N | \n", + "positive | \n", + "
46 | \n", + "pos_47 | \n", + "4-GUANIDINOBUTANOATE | \n", + "4-Guanidinobutanoic acid | \n", + "TUHVEAJXIMEOSA | \n", + "TUHVEAJXIMEOSA-UHFFFAOYSA-N | \n", + "positive | \n", + "
47 | \n", + "pos_48 | \n", + "4-GUANIDINOBUTANOATE | \n", + "4-Guanidinobutanoic acid | \n", + "TUHVEAJXIMEOSA | \n", + "TUHVEAJXIMEOSA-UHFFFAOYSA-N | \n", + "positive | \n", + "
54 | \n", + "pos_55 | \n", + "NaN | \n", + "Citric acid | \n", + "NaN | \n", + "KRKNYBCHXYNGOX-UHFFFAOYSA-N | \n", + "positive | \n", + "
74 | \n", + "pos_75 | \n", + "1-beta-D-Glucopyranosyl-L-tryptophan | \n", + "Tetrahydropentoxyline | \n", + "ZHBHZDMTVVJASV | \n", + "LCHFAYIGHOVWSA-UHFFFAOYSA-N | \n", + "positive | \n", + "
77 | \n", + "pos_78 | \n", + "Butyrylcarnitine | \n", + "Butyrylcarnitine CAR(4:0) | \n", + "QWYFHHGCZUCMBN | \n", + "QWYFHHGCZUCMBN-SECBINFHSA-N | \n", + "positive | \n", + "
89 | \n", + "pos_90 | \n", + "KYNURENIC ACID | \n", + "Kynurenic acid | \n", + "HCZHHEIFKROPDY | \n", + "HCZHHEIFKROPDY-UHFFFAOYSA-N | \n", + "positive | \n", + "
118 | \n", + "pos_119 | \n", + "Tyr-C6:0 | \n", + "O-Sulfotyrosine | \n", + "CWRCPUJCLXNYLV | \n", + "CIQHWLTYGMYQQR-QMMMGPOBSA-N | \n", + "positive | \n", + "
122 | \n", + "pos_123 | \n", + "Propionylcarnitine | \n", + "Propionylcarnitine CAR(3:0) | \n", + "UFAHZIUFPNSHSL | \n", + "UFAHZIUFPNSHSL-MRVPVSSYSA-N | \n", + "positive | \n", + "
126 | \n", + "pos_127 | \n", + "7-Methylxanthine; LC-tDDA; CE20 | \n", + "7-Methylxanthine | \n", + "PFWLFWPASULGAN | \n", + "PFWLFWPASULGAN-UHFFFAOYSA-N | \n", + "positive | \n", + "
127 | \n", + "pos_128 | \n", + "7-Methylxanthine | \n", + "7-Methylxanthine | \n", + "PFWLFWPASULGAN | \n", + "PFWLFWPASULGAN-UHFFFAOYSA-N | \n", + "positive | \n", + "
144 | \n", + "pos_145 | \n", + "4-oxo-1H-quinoline-2-carboxylic acid | \n", + "Kynurenic acid | \n", + "HCZHHEIFKROPDY | \n", + "HCZHHEIFKROPDY-UHFFFAOYSA-N | \n", + "positive | \n", + "
164 | \n", + "pos_165 | \n", + "\"N,N-DIMETHYL-ARGININE\" | \n", + "Symmetric | Asymmetric Dimethylarginine | \n", + "YDGMGEXADBMOMJ | \n", + "HVPFXCBJHIIJGS-LURJTMIESA-N | YDGMGEXADBMOMJ-L... | \n", + "positive | \n", + "
165 | \n", + "pos_166 | \n", + "NaN | \n", + "1-Methylpiperidine-2-carboxylic acid (N-methyl... | \n", + "NaN | \n", + "BPSLZWSRHTULGU-UHFFFAOYSA-N | \n", + "positive | \n", + "
166 | \n", + "pos_167 | \n", + "NaN | \n", + "1-Methylpiperidine-2-carboxylic acid (N-methyl... | \n", + "NaN | \n", + "BPSLZWSRHTULGU-UHFFFAOYSA-N | \n", + "positive | \n", + "
176 | \n", + "pos_177 | \n", + "1-Methylguanine | \n", + "7-Methylguanine | \n", + "RFLVMTUMFYRZCB | \n", + "FZWGECJQACGGTI-UHFFFAOYSA-N | \n", + "positive | \n", + "
186 | \n", + "pos_187 | \n", + "Propionylcarnitine | \n", + "Propionylcarnitine CAR(3:0) | \n", + "UFAHZIUFPNSHSL | \n", + "UFAHZIUFPNSHSL-MRVPVSSYSA-N | \n", + "positive | \n", + "
195 | \n", + "pos_196 | \n", + "N2_N2-Dimethylguanosine | \n", + "N2,N2-Dimethylguanosine | \n", + "RSPURTUNRHNVGF | \n", + "RSPURTUNRHNVGF-IOSLPCCCSA-N | \n", + "positive | \n", + "
196 | \n", + "pos_197 | \n", + "N2_N2-Dimethylguanosine | \n", + "N2,N2-Dimethylguanosine | \n", + "RSPURTUNRHNVGF | \n", + "RSPURTUNRHNVGF-IOSLPCCCSA-N | \n", + "positive | \n", + "
200 | \n", + "pos_201 | \n", + "METHYLTHIOADENOSINE | \n", + "5'-Methylthioadenosine | \n", + "WUUGFSXJNOTRMR | \n", + "WUUGFSXJNOTRMR-IOSLPCCCSA-N | \n", + "positive | \n", + "
202 | \n", + "pos_203 | \n", + "phenylacetylglutamine | \n", + "Phenylacetylglutamine | \n", + "JFLIEFSWGNOPJJ | \n", + "JFLIEFSWGNOPJJ-JTQLQIEISA-N | \n", + "positive | \n", + "
213 | \n", + "pos_214 | \n", + "N-Acetyl-L-arginine | \n", + "N-a-Acetyl-L-arginine | \n", + "SNEIUMQYRCDYCH | \n", + "SNEIUMQYRCDYCH-LURJTMIESA-N | \n", + "positive | \n", + "
215 | \n", + "pos_216 | \n", + "NICOTINAMIDE | \n", + "Niacinamide | \n", + "DFPAKSUCGFBDDF | \n", + "DFPAKSUCGFBDDF-UHFFFAOYSA-N | \n", + "positive | \n", + "
216 | \n", + "pos_217 | \n", + "7-Methylguanine; LC-tDDA; CE30 | \n", + "7-Methylguanine | \n", + "FZWGECJQACGGTI | \n", + "FZWGECJQACGGTI-UHFFFAOYSA-N | \n", + "positive | \n", + "
232 | \n", + "pos_233 | \n", + "EiM07-16825 | \n", + "Tetrahydropentoxyline | \n", + "SPWALZPBOHMQGX | \n", + "LCHFAYIGHOVWSA-UHFFFAOYSA-N | \n", + "positive | \n", + "
247 | \n", + "pos_248 | \n", + "NaN | \n", + "N1,N12-Diacetylspermine | \n", + "NaN | \n", + "NPDTUDWGJMBVEP-UHFFFAOYSA-N | \n", + "positive | \n", + "
248 | \n", + "pos_249 | \n", + "1,1-DIMETHYL-PROLINIUM | \n", + "1-Methylpiperidine-2-carboxylic acid (N-methyl... | \n", + "CMUNUTVVOOHQPW | \n", + "BPSLZWSRHTULGU-UHFFFAOYSA-N | \n", + "positive | \n", + "
250 | \n", + "pos_251 | \n", + "Acetylcarnitine | \n", + "L-Acetylcarnitine CAR(2:0) | \n", + "RDHQFKQIGNGIED | \n", + "RDHQFKQIGNGIED-MRVPVSSYSA-N | \n", + "positive | \n", + "
259 | \n", + "pos_260 | \n", + "Propionylcarnitine | \n", + "Propionylcarnitine CAR(3:0) | \n", + "UFAHZIUFPNSHSL | \n", + "UFAHZIUFPNSHSL-MRVPVSSYSA-N | \n", + "positive | \n", + "
266 | \n", + "pos_267 | \n", + "oxoguanine | \n", + "7-Methylxanthine | \n", + "GMSNIKWWOQHZGF | \n", + "PFWLFWPASULGAN-UHFFFAOYSA-N | \n", + "positive | \n", + "
294 | \n", + "pos_295 | \n", + "TRIGONELLINE | \n", + "Trigonelline | \n", + "WWNNZCOKKKDOPX | \n", + "WWNNZCOKKKDOPX-UHFFFAOYSA-N | \n", + "positive | \n", + "
296 | \n", + "pos_297 | \n", + "Acetyl-L-Carnitine | \n", + "L-Acetylcarnitine CAR(2:0) | \n", + "RDHQFKQIGNGIED | \n", + "RDHQFKQIGNGIED-MRVPVSSYSA-N | \n", + "positive | \n", + "
319 | \n", + "pos_320 | \n", + "NaN | \n", + "Pyralline | \n", + "NaN | \n", + "VTYFITADLSVOAS-UHFFFAOYSA-N | \n", + "positive | \n", + "
320 | \n", + "pos_321 | \n", + "Butyrylcarnitine | \n", + "Butyrylcarnitine CAR(4:0) | \n", + "QWYFHHGCZUCMBN | \n", + "QWYFHHGCZUCMBN-SECBINFHSA-N | \n", + "positive | \n", + "
321 | \n", + "pos_322 | \n", + "Butyrylcarnitine | \n", + "Butyrylcarnitine CAR(4:0) | \n", + "QWYFHHGCZUCMBN | \n", + "QWYFHHGCZUCMBN-SECBINFHSA-N | \n", + "positive | \n", + "
323 | \n", + "pos_324 | \n", + "NaN | \n", + "Pyralline | \n", + "NaN | \n", + "VTYFITADLSVOAS-UHFFFAOYSA-N | \n", + "positive | \n", + "
324 | \n", + "pos_325 | \n", + "Paracetamol | \n", + "Acetaminophen | \n", + "RZVAJINKPMORJF | \n", + "RZVAJINKPMORJF-UHFFFAOYSA-N | \n", + "positive | \n", + "
327 | \n", + "pos_328 | \n", + "Abrine | \n", + "Tryptophan | \n", + "CZCIKBSVHDNIDH | \n", + "QIVBCDIJIAJPQS-VIFPVBQESA-N | \n", + "positive | \n", + "
331 | \n", + "pos_332 | \n", + "Theophylline | \n", + "Theophylline | \n", + "ZFXYFBGIUFBOJW | \n", + "ZFXYFBGIUFBOJW-UHFFFAOYSA-N | \n", + "positive | \n", + "
336 | \n", + "pos_337 | \n", + "Kynurenate | \n", + "Kynurenic acid | \n", + "HCZHHEIFKROPDY | \n", + "HCZHHEIFKROPDY-UHFFFAOYSA-N | \n", + "positive | \n", + "
344 | \n", + "pos_346 | \n", + "Riboflavin | \n", + "Riboflavin (vit B2) | \n", + "AUNGANRZJHBGPY | \n", + "AUNGANRZJHBGPY-SCRDCRAPSA-N | \n", + "positive | \n", + "
378 | \n", + "pos_380 | \n", + "NaN | \n", + "5-Hydroxy-L-tryptophan | \n", + "NaN | \n", + "LDCYZAJDBXYCGN-VIFPVBQESA-N | \n", + "positive | \n", + "
386 | \n", + "pos_388 | \n", + "Butyrylcarnitine | \n", + "Butyrylcarnitine CAR(4:0) | \n", + "QWYFHHGCZUCMBN | \n", + "QWYFHHGCZUCMBN-SECBINFHSA-N | \n", + "positive | \n", + "
389 | \n", + "pos_391 | \n", + "L-Tryptophan | \n", + "Tryptophan | \n", + "QIVBCDIJIAJPQS | \n", + "QIVBCDIJIAJPQS-VIFPVBQESA-N | \n", + "positive | \n", + "
393 | \n", + "pos_395 | \n", + "2-Methylquinoline | \n", + "Tryptamine | \n", + "SMUQFGGVLNAIOZ | \n", + "APJYDQYYACXCRM-UHFFFAOYSA-N | \n", + "positive | \n", + "
399 | \n", + "pos_401 | \n", + "Caffeine | \n", + "Caffeine | \n", + "RYYVLZVUVIJVGH | \n", + "RYYVLZVUVIJVGH-UHFFFAOYSA-N | \n", + "positive | \n", + "
402 | \n", + "pos_404 | \n", + "NaN | \n", + "Phenylacetylglutamine | \n", + "NaN | \n", + "JFLIEFSWGNOPJJ-JTQLQIEISA-N | \n", + "positive | \n", + "
447 | \n", + "pos_449 | \n", + "1,1-DIMETHYL-PROLINIUM | \n", + "1-Methylpiperidine-2-carboxylic acid (N-methyl... | \n", + "CMUNUTVVOOHQPW | \n", + "BPSLZWSRHTULGU-UHFFFAOYSA-N | \n", + "positive | \n", + "
454 | \n", + "pos_456 | \n", + "1-METHYLXANTHINE | \n", + "7-Methylxanthine | \n", + "MVOYJPOZRLFTCP | \n", + "PFWLFWPASULGAN-UHFFFAOYSA-N | \n", + "positive | \n", + "
459 | \n", + "pos_461 | \n", + "L-Tryptophan | \n", + "Tryptophan | \n", + "QIVBCDIJIAJPQS | \n", + "QIVBCDIJIAJPQS-VIFPVBQESA-N | \n", + "positive | \n", + "
462 | \n", + "pos_464 | \n", + "2-Methylquinoline | \n", + "Tryptamine | \n", + "SMUQFGGVLNAIOZ | \n", + "APJYDQYYACXCRM-UHFFFAOYSA-N | \n", + "positive | \n", + "
536 | \n", + "pos_538 | \n", + "2(E)-octenoyl-L-carnitine | \n", + "2-Octenoylcarnitine CAR(8:1) | \n", + "LOSHAHDSFZXVCT | \n", + "LOSHAHDSFZXVCT-LXKVQUBZSA-N | \n", + "positive | \n", + "
572 | \n", + "pos_574 | \n", + "2(E)-octenoyl-L-carnitine | \n", + "2-Octenoylcarnitine CAR(8:1) | \n", + "LOSHAHDSFZXVCT | \n", + "LOSHAHDSFZXVCT-LXKVQUBZSA-N | \n", + "positive | \n", + "
638 | \n", + "pos_640 | \n", + "Prednisolone | \n", + "Cortisone | \n", + "OIGNJSKKLXVSLS | \n", + "MFYSYFVPBJMHGN-ZPOLXVRWSA-N | \n", + "positive | \n", + "
639 | \n", + "pos_641 | \n", + "Prednisolone | \n", + "Cortisone | \n", + "OIGNJSKKLXVSLS | \n", + "MFYSYFVPBJMHGN-ZPOLXVRWSA-N | \n", + "positive | \n", + "
801 | \n", + "pos_803 | \n", + "TRIGONELLINE | \n", + "Trigonelline | \n", + "WWNNZCOKKKDOPX | \n", + "WWNNZCOKKKDOPX-UHFFFAOYSA-N | \n", + "positive | \n", + "
804 | \n", + "pos_806 | \n", + "Stachydrine (L-proline betaine) | \n", + "1-Methylpiperidine-2-carboxylic acid (N-methyl... | \n", + "CMUNUTVVOOHQPW | \n", + "BPSLZWSRHTULGU-UHFFFAOYSA-N | \n", + "positive | \n", + "
806 | \n", + "pos_808 | \n", + "H-Pro-Hyp-OH | \n", + "Prolylhydroxyproline | \n", + "ONPXCLZMBSJLSP | \n", + "ONPXCLZMBSJLSP-CSMHCCOUSA-N | \n", + "positive | \n", + "
809 | \n", + "pos_811 | \n", + "ACETYL ARGININE | \n", + "N-a-Acetyl-L-arginine | \n", + "SNEIUMQYRCDYCH | \n", + "SNEIUMQYRCDYCH-LURJTMIESA-N | \n", + "positive | \n", + "
810 | \n", + "pos_812 | \n", + "ACETYL-CARNITINE | \n", + "L-Acetylcarnitine CAR(2:0) | \n", + "RDHQFKQIGNGIED | \n", + "RDHQFKQIGNGIED-MRVPVSSYSA-N | \n", + "positive | \n", + "
811 | \n", + "pos_813 | \n", + "NaN | \n", + "Citric acid | \n", + "NaN | \n", + "KRKNYBCHXYNGOX-UHFFFAOYSA-N | \n", + "positive | \n", + "
826 | \n", + "pos_828 | \n", + "Succinoadenosine | \n", + "Succinyladenosine | \n", + "VKGZCEJTCKHMRL | \n", + "VKGZCEJTCKHMRL-VWJPMABRSA-N | \n", + "positive | \n", + "
837 | \n", + "pos_839 | \n", + "\"N,N-DIMETHYL-ARGININE\" | \n", + "Symmetric | Asymmetric Dimethylarginine | \n", + "YDGMGEXADBMOMJ | \n", + "HVPFXCBJHIIJGS-LURJTMIESA-N | YDGMGEXADBMOMJ-L... | \n", + "positive | \n", + "
840 | \n", + "pos_842 | \n", + "1,1-DIMETHYL-PROLINIUM | \n", + "1-Methylpiperidine-2-carboxylic acid (N-methyl... | \n", + "CMUNUTVVOOHQPW | \n", + "BPSLZWSRHTULGU-UHFFFAOYSA-N | \n", + "positive | \n", + "
841 | \n", + "pos_843 | \n", + "1,1-DIMETHYL-PROLINIUM | \n", + "1-Methylpiperidine-2-carboxylic acid (N-methyl... | \n", + "CMUNUTVVOOHQPW | \n", + "BPSLZWSRHTULGU-UHFFFAOYSA-N | \n", + "positive | \n", + "
842 | \n", + "pos_844 | \n", + "4-GUANIDINOBUTANOATE | \n", + "4-Guanidinobutanoic acid | \n", + "TUHVEAJXIMEOSA | \n", + "TUHVEAJXIMEOSA-UHFFFAOYSA-N | \n", + "positive | \n", + "
843 | \n", + "pos_845 | \n", + "4-GUANIDINOBUTANOATE | \n", + "4-Guanidinobutanoic acid | \n", + "TUHVEAJXIMEOSA | \n", + "TUHVEAJXIMEOSA-UHFFFAOYSA-N | \n", + "positive | \n", + "
850 | \n", + "pos_852 | \n", + "NaN | \n", + "Citric acid | \n", + "NaN | \n", + "KRKNYBCHXYNGOX-UHFFFAOYSA-N | \n", + "positive | \n", + "
870 | \n", + "pos_872 | \n", + "1-beta-D-Glucopyranosyl-L-tryptophan | \n", + "Tetrahydropentoxyline | \n", + "ZHBHZDMTVVJASV | \n", + "LCHFAYIGHOVWSA-UHFFFAOYSA-N | \n", + "positive | \n", + "
873 | \n", + "pos_875 | \n", + "Butyrylcarnitine | \n", + "Butyrylcarnitine CAR(4:0) | \n", + "QWYFHHGCZUCMBN | \n", + "QWYFHHGCZUCMBN-SECBINFHSA-N | \n", + "positive | \n", + "
885 | \n", + "pos_887 | \n", + "KYNURENIC ACID | \n", + "Kynurenic acid | \n", + "HCZHHEIFKROPDY | \n", + "HCZHHEIFKROPDY-UHFFFAOYSA-N | \n", + "positive | \n", + "
914 | \n", + "pos_916 | \n", + "Tyr-C6:0 | \n", + "O-Sulfotyrosine | \n", + "CWRCPUJCLXNYLV | \n", + "CIQHWLTYGMYQQR-QMMMGPOBSA-N | \n", + "positive | \n", + "
918 | \n", + "pos_920 | \n", + "Propionylcarnitine | \n", + "Propionylcarnitine CAR(3:0) | \n", + "UFAHZIUFPNSHSL | \n", + "UFAHZIUFPNSHSL-MRVPVSSYSA-N | \n", + "positive | \n", + "
922 | \n", + "pos_924 | \n", + "7-Methylxanthine; LC-tDDA; CE20 | \n", + "7-Methylxanthine | \n", + "PFWLFWPASULGAN | \n", + "PFWLFWPASULGAN-UHFFFAOYSA-N | \n", + "positive | \n", + "
923 | \n", + "pos_925 | \n", + "7-Methylxanthine | \n", + "7-Methylxanthine | \n", + "PFWLFWPASULGAN | \n", + "PFWLFWPASULGAN-UHFFFAOYSA-N | \n", + "positive | \n", + "
940 | \n", + "pos_942 | \n", + "4-oxo-1H-quinoline-2-carboxylic acid | \n", + "Kynurenic acid | \n", + "HCZHHEIFKROPDY | \n", + "HCZHHEIFKROPDY-UHFFFAOYSA-N | \n", + "positive | \n", + "
960 | \n", + "pos_962 | \n", + "\"N,N-DIMETHYL-ARGININE\" | \n", + "Symmetric | Asymmetric Dimethylarginine | \n", + "YDGMGEXADBMOMJ | \n", + "HVPFXCBJHIIJGS-LURJTMIESA-N | YDGMGEXADBMOMJ-L... | \n", + "positive | \n", + "
961 | \n", + "pos_963 | \n", + "NaN | \n", + "1-Methylpiperidine-2-carboxylic acid (N-methyl... | \n", + "NaN | \n", + "BPSLZWSRHTULGU-UHFFFAOYSA-N | \n", + "positive | \n", + "
962 | \n", + "pos_964 | \n", + "NaN | \n", + "1-Methylpiperidine-2-carboxylic acid (N-methyl... | \n", + "NaN | \n", + "BPSLZWSRHTULGU-UHFFFAOYSA-N | \n", + "positive | \n", + "
972 | \n", + "pos_974 | \n", + "1-Methylguanine | \n", + "7-Methylguanine | \n", + "RFLVMTUMFYRZCB | \n", + "FZWGECJQACGGTI-UHFFFAOYSA-N | \n", + "positive | \n", + "
982 | \n", + "pos_984 | \n", + "Propionylcarnitine | \n", + "Propionylcarnitine CAR(3:0) | \n", + "UFAHZIUFPNSHSL | \n", + "UFAHZIUFPNSHSL-MRVPVSSYSA-N | \n", + "positive | \n", + "
991 | \n", + "pos_993 | \n", + "N2_N2-Dimethylguanosine | \n", + "N2,N2-Dimethylguanosine | \n", + "RSPURTUNRHNVGF | \n", + "RSPURTUNRHNVGF-IOSLPCCCSA-N | \n", + "positive | \n", + "
992 | \n", + "pos_994 | \n", + "N2_N2-Dimethylguanosine | \n", + "N2,N2-Dimethylguanosine | \n", + "RSPURTUNRHNVGF | \n", + "RSPURTUNRHNVGF-IOSLPCCCSA-N | \n", + "positive | \n", + "
996 | \n", + "pos_998 | \n", + "METHYLTHIOADENOSINE | \n", + "5'-Methylthioadenosine | \n", + "WUUGFSXJNOTRMR | \n", + "WUUGFSXJNOTRMR-IOSLPCCCSA-N | \n", + "positive | \n", + "
998 | \n", + "pos_1000 | \n", + "phenylacetylglutamine | \n", + "Phenylacetylglutamine | \n", + "JFLIEFSWGNOPJJ | \n", + "JFLIEFSWGNOPJJ-JTQLQIEISA-N | \n", + "positive | \n", + "
1009 | \n", + "pos_1011 | \n", + "N-Acetyl-L-arginine | \n", + "N-a-Acetyl-L-arginine | \n", + "SNEIUMQYRCDYCH | \n", + "SNEIUMQYRCDYCH-LURJTMIESA-N | \n", + "positive | \n", + "
1011 | \n", + "pos_1013 | \n", + "NICOTINAMIDE | \n", + "Niacinamide | \n", + "DFPAKSUCGFBDDF | \n", + "DFPAKSUCGFBDDF-UHFFFAOYSA-N | \n", + "positive | \n", + "
1012 | \n", + "pos_1014 | \n", + "7-Methylguanine; LC-tDDA; CE30 | \n", + "7-Methylguanine | \n", + "FZWGECJQACGGTI | \n", + "FZWGECJQACGGTI-UHFFFAOYSA-N | \n", + "positive | \n", + "
1028 | \n", + "pos_1030 | \n", + "EiM07-16825 | \n", + "Tetrahydropentoxyline | \n", + "SPWALZPBOHMQGX | \n", + "LCHFAYIGHOVWSA-UHFFFAOYSA-N | \n", + "positive | \n", + "
1043 | \n", + "pos_1045 | \n", + "NaN | \n", + "N1,N12-Diacetylspermine | \n", + "NaN | \n", + "NPDTUDWGJMBVEP-UHFFFAOYSA-N | \n", + "positive | \n", + "
1044 | \n", + "pos_1046 | \n", + "1,1-DIMETHYL-PROLINIUM | \n", + "1-Methylpiperidine-2-carboxylic acid (N-methyl... | \n", + "CMUNUTVVOOHQPW | \n", + "BPSLZWSRHTULGU-UHFFFAOYSA-N | \n", + "positive | \n", + "
1046 | \n", + "pos_1048 | \n", + "Acetylcarnitine | \n", + "L-Acetylcarnitine CAR(2:0) | \n", + "RDHQFKQIGNGIED | \n", + "RDHQFKQIGNGIED-MRVPVSSYSA-N | \n", + "positive | \n", + "
1055 | \n", + "pos_1057 | \n", + "Propionylcarnitine | \n", + "Propionylcarnitine CAR(3:0) | \n", + "UFAHZIUFPNSHSL | \n", + "UFAHZIUFPNSHSL-MRVPVSSYSA-N | \n", + "positive | \n", + "
1062 | \n", + "pos_1064 | \n", + "oxoguanine | \n", + "7-Methylxanthine | \n", + "GMSNIKWWOQHZGF | \n", + "PFWLFWPASULGAN-UHFFFAOYSA-N | \n", + "positive | \n", + "
1090 | \n", + "pos_1092 | \n", + "TRIGONELLINE | \n", + "Trigonelline | \n", + "WWNNZCOKKKDOPX | \n", + "WWNNZCOKKKDOPX-UHFFFAOYSA-N | \n", + "positive | \n", + "
1092 | \n", + "pos_1094 | \n", + "Acetyl-L-Carnitine | \n", + "L-Acetylcarnitine CAR(2:0) | \n", + "RDHQFKQIGNGIED | \n", + "RDHQFKQIGNGIED-MRVPVSSYSA-N | \n", + "positive | \n", + "
1115 | \n", + "pos_1117 | \n", + "NaN | \n", + "Pyralline | \n", + "NaN | \n", + "VTYFITADLSVOAS-UHFFFAOYSA-N | \n", + "positive | \n", + "
1116 | \n", + "pos_1118 | \n", + "Butyrylcarnitine | \n", + "Butyrylcarnitine CAR(4:0) | \n", + "QWYFHHGCZUCMBN | \n", + "QWYFHHGCZUCMBN-SECBINFHSA-N | \n", + "positive | \n", + "
1117 | \n", + "pos_1119 | \n", + "Butyrylcarnitine | \n", + "Butyrylcarnitine CAR(4:0) | \n", + "QWYFHHGCZUCMBN | \n", + "QWYFHHGCZUCMBN-SECBINFHSA-N | \n", + "positive | \n", + "
1119 | \n", + "pos_1121 | \n", + "NaN | \n", + "Pyralline | \n", + "NaN | \n", + "VTYFITADLSVOAS-UHFFFAOYSA-N | \n", + "positive | \n", + "
1120 | \n", + "pos_1122 | \n", + "Paracetamol | \n", + "Acetaminophen | \n", + "RZVAJINKPMORJF | \n", + "RZVAJINKPMORJF-UHFFFAOYSA-N | \n", + "positive | \n", + "
1123 | \n", + "pos_1125 | \n", + "Abrine | \n", + "Tryptophan | \n", + "CZCIKBSVHDNIDH | \n", + "QIVBCDIJIAJPQS-VIFPVBQESA-N | \n", + "positive | \n", + "
1127 | \n", + "pos_1129 | \n", + "Theophylline | \n", + "Theophylline | \n", + "ZFXYFBGIUFBOJW | \n", + "ZFXYFBGIUFBOJW-UHFFFAOYSA-N | \n", + "positive | \n", + "
1132 | \n", + "pos_1134 | \n", + "Kynurenate | \n", + "Kynurenic acid | \n", + "HCZHHEIFKROPDY | \n", + "HCZHHEIFKROPDY-UHFFFAOYSA-N | \n", + "positive | \n", + "
1140 | \n", + "pos_1143 | \n", + "Riboflavin | \n", + "Riboflavin (vit B2) | \n", + "AUNGANRZJHBGPY | \n", + "AUNGANRZJHBGPY-SCRDCRAPSA-N | \n", + "positive | \n", + "
1174 | \n", + "pos_1177 | \n", + "NaN | \n", + "5-Hydroxy-L-tryptophan | \n", + "NaN | \n", + "LDCYZAJDBXYCGN-VIFPVBQESA-N | \n", + "positive | \n", + "
1182 | \n", + "pos_1185 | \n", + "Butyrylcarnitine | \n", + "Butyrylcarnitine CAR(4:0) | \n", + "QWYFHHGCZUCMBN | \n", + "QWYFHHGCZUCMBN-SECBINFHSA-N | \n", + "positive | \n", + "
1185 | \n", + "pos_1188 | \n", + "L-Tryptophan | \n", + "Tryptophan | \n", + "QIVBCDIJIAJPQS | \n", + "QIVBCDIJIAJPQS-VIFPVBQESA-N | \n", + "positive | \n", + "
1189 | \n", + "pos_1192 | \n", + "2-Methylquinoline | \n", + "Tryptamine | \n", + "SMUQFGGVLNAIOZ | \n", + "APJYDQYYACXCRM-UHFFFAOYSA-N | \n", + "positive | \n", + "
1195 | \n", + "pos_1198 | \n", + "Caffeine | \n", + "Caffeine | \n", + "RYYVLZVUVIJVGH | \n", + "RYYVLZVUVIJVGH-UHFFFAOYSA-N | \n", + "positive | \n", + "
1198 | \n", + "pos_1201 | \n", + "NaN | \n", + "Phenylacetylglutamine | \n", + "NaN | \n", + "JFLIEFSWGNOPJJ-JTQLQIEISA-N | \n", + "positive | \n", + "
1243 | \n", + "pos_1246 | \n", + "1,1-DIMETHYL-PROLINIUM | \n", + "1-Methylpiperidine-2-carboxylic acid (N-methyl... | \n", + "CMUNUTVVOOHQPW | \n", + "BPSLZWSRHTULGU-UHFFFAOYSA-N | \n", + "positive | \n", + "
1250 | \n", + "pos_1253 | \n", + "1-METHYLXANTHINE | \n", + "7-Methylxanthine | \n", + "MVOYJPOZRLFTCP | \n", + "PFWLFWPASULGAN-UHFFFAOYSA-N | \n", + "positive | \n", + "
1255 | \n", + "pos_1258 | \n", + "L-Tryptophan | \n", + "Tryptophan | \n", + "QIVBCDIJIAJPQS | \n", + "QIVBCDIJIAJPQS-VIFPVBQESA-N | \n", + "positive | \n", + "
1258 | \n", + "pos_1261 | \n", + "2-Methylquinoline | \n", + "Tryptamine | \n", + "SMUQFGGVLNAIOZ | \n", + "APJYDQYYACXCRM-UHFFFAOYSA-N | \n", + "positive | \n", + "
1332 | \n", + "pos_1335 | \n", + "2(E)-octenoyl-L-carnitine | \n", + "2-Octenoylcarnitine CAR(8:1) | \n", + "LOSHAHDSFZXVCT | \n", + "LOSHAHDSFZXVCT-LXKVQUBZSA-N | \n", + "positive | \n", + "
1368 | \n", + "pos_1371 | \n", + "2(E)-octenoyl-L-carnitine | \n", + "2-Octenoylcarnitine CAR(8:1) | \n", + "LOSHAHDSFZXVCT | \n", + "LOSHAHDSFZXVCT-LXKVQUBZSA-N | \n", + "positive | \n", + "
1434 | \n", + "pos_1437 | \n", + "Prednisolone | \n", + "Cortisone | \n", + "OIGNJSKKLXVSLS | \n", + "MFYSYFVPBJMHGN-ZPOLXVRWSA-N | \n", + "positive | \n", + "
1435 | \n", + "pos_1438 | \n", + "Prednisolone | \n", + "Cortisone | \n", + "OIGNJSKKLXVSLS | \n", + "MFYSYFVPBJMHGN-ZPOLXVRWSA-N | \n", + "positive | \n", + "
1594 | \n", + "neg_3 | \n", + "CITRIC ACID | \n", + "Isocitric acid | \n", + "KRKNYBCHXYNGOX | \n", + "ODBLHEXUDAPZAU-UHFFFAOYSA-N | \n", + "negative | \n", + "
1599 | \n", + "neg_8 | \n", + "N-Acetyl-carnosine; LC-tDDA; CE20 | \n", + "N-acetyl-L-carnosine | \n", + "BKAYIFDRRZZKNF | \n", + "BKAYIFDRRZZKNF-SECBINFHSA-N | \n", + "negative | \n", + "
1601 | \n", + "neg_10 | \n", + "N-ACETYL-L-ASPARTIC ACID | \n", + "N-Acetylaspartic acid | \n", + "OTCCIMWXFLJLIA | \n", + "OTCCIMWXFLJLIA-BYPYZUCNSA-N | \n", + "negative | \n", + "
1607 | \n", + "neg_16 | \n", + "NaN | \n", + "Pyroglutamic acid | \n", + "NaN | \n", + "ODHCTXKNWHHXJC-VKHMYHEASA-N | \n", + "negative | \n", + "
1608 | \n", + "neg_17 | \n", + "TRANS-ACONITATE | \n", + "Cis-aconitic acid | \n", + "GTZCVFVGUGFEME | \n", + "GTZCVFVGUGFEME-IWQZZHSRSA-N | \n", + "negative | \n", + "
1609 | \n", + "neg_18 | \n", + "Propane-1,2,3-tricarboxylic acid | \n", + "1,2,3-Propanetricarboxylic acid | \n", + "KQTIIICEAUMSDG | \n", + "KQTIIICEAUMSDG-UHFFFAOYSA-N | \n", + "negative | \n", + "
1627 | \n", + "neg_36 | \n", + "P-CRESOL SULFATE | \n", + "p-Cresol sulfate | \n", + "WGNAKZGUSRVWRH | \n", + "WGNAKZGUSRVWRH-UHFFFAOYSA-N | \n", + "negative | \n", + "
1641 | \n", + "neg_50 | \n", + "Citric acid | \n", + "Citric acid | \n", + "KRKNYBCHXYNGOX | \n", + "KRKNYBCHXYNGOX-UHFFFAOYSA-N | \n", + "negative | \n", + "
1643 | \n", + "neg_52 | \n", + "Uric acid | \n", + "Uric acid | \n", + "LEHOTFFKMJEONL | \n", + "LEHOTFFKMJEONL-UHFFFAOYSA-N | \n", + "negative | \n", + "
1646 | \n", + "neg_55 | \n", + "5-OXO-D-PROLINE | \n", + "Pyroglutamic acid | \n", + "ODHCTXKNWHHXJC | \n", + "ODHCTXKNWHHXJC-VKHMYHEASA-N | \n", + "negative | \n", + "
1647 | \n", + "neg_56 | \n", + "cis-Aconitic acid | \n", + "Cis-aconitic acid | \n", + "GTZCVFVGUGFEME | \n", + "GTZCVFVGUGFEME-IWQZZHSRSA-N | \n", + "negative | \n", + "
1654 | \n", + "neg_63 | \n", + "NaN | \n", + "Dopamine 3-O-sulfate | \n", + "NaN | \n", + "NZKRYJGNYPYXJZ-UHFFFAOYSA-N | \n", + "negative | \n", + "
1665 | \n", + "neg_74 | \n", + "DL-4-Hydroxy-3-methoxymandelic acid | \n", + "Vanillylmandelic acid | \n", + "CGQCWMIAEPEHNQ | \n", + "CGQCWMIAEPEHNQ-QMMMGPOBSA-N | \n", + "negative | \n", + "
1673 | \n", + "neg_82 | \n", + "4-Acetamidophenol sulfate | \n", + "Acetaminophen Sulfate | \n", + "IGTYILLPRJOVFY | \n", + "IGTYILLPRJOVFY-UHFFFAOYSA-N | \n", + "negative | \n", + "
1684 | \n", + "neg_93 | \n", + "m-Hydroxyhippuric acid | \n", + "3-Hydroxyhippuric acid | \n", + "XDOFWFNMYJRHEW | \n", + "XDOFWFNMYJRHEW-UHFFFAOYSA-N | \n", + "negative | \n", + "
1687 | \n", + "neg_96 | \n", + "1,3,7-TRIMETHYLURIC ACID | \n", + "1,3,7-Trimethyluric acid | \n", + "BYXCFUMGEBZDDI | \n", + "BYXCFUMGEBZDDI-UHFFFAOYSA-N | \n", + "negative | \n", + "
1698 | \n", + "neg_107 | \n", + "3-Methyladipic acid | \n", + "Pimelic acid | \n", + "SYEOWUNSTUDKGM | \n", + "WLJVNTCWHIRURA-UHFFFAOYSA-N | \n", + "negative | \n", + "
1711 | \n", + "neg_120 | \n", + "Suberic acid | \n", + "Suberic acid | \n", + "TYFQFVWCELRYAO | \n", + "TYFQFVWCELRYAO-UHFFFAOYSA-N | \n", + "negative | \n", + "
1716 | \n", + "neg_125 | \n", + "Azelaic acid | \n", + "Azelaic Acid | \n", + "BDJRBEYXGGNYIS | \n", + "BDJRBEYXGGNYIS-UHFFFAOYSA-N | \n", + "negative | \n", + "
1726 | \n", + "neg_135 | \n", + "N-Acetyl-carnosine; LC-tDDA; CE20 | \n", + "N-acetyl-L-carnosine | \n", + "BKAYIFDRRZZKNF | \n", + "BKAYIFDRRZZKNF-SECBINFHSA-N | \n", + "negative | \n", + "
1742 | \n", + "neg_151 | \n", + "NaN | \n", + "Dopamine 3-O-sulfate | \n", + "NaN | \n", + "NZKRYJGNYPYXJZ-UHFFFAOYSA-N | \n", + "negative | \n", + "
1749 | \n", + "neg_158 | \n", + "Acesulfame | \n", + "Acesulfame | \n", + "YGCFIWIQZPHFLU | \n", + "YGCFIWIQZPHFLU-UHFFFAOYSA-N | \n", + "negative | \n", + "
1754 | \n", + "neg_163 | \n", + "N-Isobutyrylglycine | \n", + "Isobutyrylglycine | \n", + "DCICDMMXFIELDF | \n", + "DCICDMMXFIELDF-UHFFFAOYSA-N | \n", + "negative | \n", + "
1759 | \n", + "neg_168 | \n", + "NaN | \n", + "Pantothenic acid | \n", + "NaN | \n", + "GHOKWGTUZJEAQD-ZETCQYMHSA-N | \n", + "negative | \n", + "
1775 | \n", + "neg_184 | \n", + "1,3,7-TRIMETHYLURIC ACID | \n", + "1,3,7-Trimethyluric acid | \n", + "BYXCFUMGEBZDDI | \n", + "BYXCFUMGEBZDDI-UHFFFAOYSA-N | \n", + "negative | \n", + "
1806 | \n", + "neg_215 | \n", + "2377 | \n", + "Suberic acid | \n", + "DKMROQRQHGEIOW | \n", + "TYFQFVWCELRYAO-UHFFFAOYSA-N | \n", + "negative | \n", + "
1813 | \n", + "neg_222 | \n", + "AZELAIC ACID | \n", + "Azelaic Acid | \n", + "BDJRBEYXGGNYIS | \n", + "BDJRBEYXGGNYIS-UHFFFAOYSA-N | \n", + "negative | \n", + "
1821 | \n", + "neg_230 | \n", + "N-Acetyl-carnosine; LC-tDDA; CE20 | \n", + "N-acetyl-L-carnosine | \n", + "BKAYIFDRRZZKNF | \n", + "BKAYIFDRRZZKNF-SECBINFHSA-N | \n", + "negative | \n", + "
1824 | \n", + "neg_233 | \n", + "Uric acid | \n", + "Uric acid | \n", + "LEHOTFFKMJEONL | \n", + "LEHOTFFKMJEONL-UHFFFAOYSA-N | \n", + "negative | \n", + "
1832 | \n", + "neg_241 | \n", + "2465-59-0 | \n", + "Xanthine | \n", + "HXNFUBHNUDHIGC | \n", + "LRFVTYWOQMYALW-UHFFFAOYSA-N | \n", + "negative | \n", + "
1842 | \n", + "neg_251 | \n", + "Xanthosine | \n", + "Xanthosine | \n", + "UBORTCNDUKBEOP | \n", + "UBORTCNDUKBEOP-UUOKFMHZSA-N | \n", + "negative | \n", + "
1843 | \n", + "neg_252 | \n", + "Acesulfame | \n", + "Acesulfame | \n", + "YGCFIWIQZPHFLU | \n", + "YGCFIWIQZPHFLU-UHFFFAOYSA-N | \n", + "negative | \n", + "
1844 | \n", + "neg_253 | \n", + "Acetaminophen-glucuronide; LC-tDDA; CE20 | \n", + "Acetaminophen Glucuronide | \n", + "IPROLSVTVHAQLE | \n", + "IPROLSVTVHAQLE-BYNIDDHOSA-N | \n", + "negative | \n", + "
1850 | \n", + "neg_259 | \n", + "4-Acetamidophenol sulfate | \n", + "Acetaminophen Sulfate | \n", + "IGTYILLPRJOVFY | \n", + "IGTYILLPRJOVFY-UHFFFAOYSA-N | \n", + "negative | \n", + "
1859 | \n", + "neg_268 | \n", + "3-hydroxyhippuric acid | \n", + "3-Hydroxyhippuric acid | \n", + "XDOFWFNMYJRHEW | \n", + "XDOFWFNMYJRHEW-UHFFFAOYSA-N | \n", + "negative | \n", + "
1860 | \n", + "neg_269 | \n", + "THEOPHYLLINE | \n", + "Theophylline | \n", + "ZFXYFBGIUFBOJW | \n", + "ZFXYFBGIUFBOJW-UHFFFAOYSA-N | \n", + "negative | \n", + "
1863 | \n", + "neg_272 | \n", + "3-(4-Hydroxyphenyl)lactic acid | \n", + "3-(3-hydroxyphenyl)-3-hydroxypropionic acid (H... | \n", + "JVGVDSSUAVXRDY | \n", + "KHTAGVZHYUZYMF-UHFFFAOYSA-N | \n", + "negative | \n", + "
1864 | \n", + "neg_273 | \n", + "1,3,7-TRIMETHYLURIC ACID | \n", + "1,3,7-Trimethyluric acid | \n", + "BYXCFUMGEBZDDI | \n", + "BYXCFUMGEBZDDI-UHFFFAOYSA-N | \n", + "negative | \n", + "
1880 | \n", + "neg_289 | \n", + "Benzyl alcohol sulphate | \n", + "p-Cresol sulfate | \n", + "CZNJCCVKDVCRKF | \n", + "WGNAKZGUSRVWRH-UHFFFAOYSA-N | \n", + "negative | \n", + "
1887 | \n", + "neg_296 | \n", + "N-Acetyl-carnosine; LC-tDDA; CE20 | \n", + "N-acetyl-L-carnosine | \n", + "BKAYIFDRRZZKNF | \n", + "BKAYIFDRRZZKNF-SECBINFHSA-N | \n", + "negative | \n", + "
1890 | \n", + "neg_299 | \n", + "Citric acid | \n", + "Citric acid | \n", + "KRKNYBCHXYNGOX | \n", + "KRKNYBCHXYNGOX-UHFFFAOYSA-N | \n", + "negative | \n", + "
1894 | \n", + "neg_303 | \n", + "XANTHINE | \n", + "Xanthine | \n", + "LRFVTYWOQMYALW | \n", + "LRFVTYWOQMYALW-UHFFFAOYSA-N | \n", + "negative | \n", + "
1896 | \n", + "neg_305 | \n", + "NaN | \n", + "Dopamine 3-O-sulfate | \n", + "NaN | \n", + "NZKRYJGNYPYXJZ-UHFFFAOYSA-N | \n", + "negative | \n", + "
1910 | \n", + "neg_319 | \n", + "4-Acetamidophenyl D-glucopyranosiduronic acid | \n", + "Acetaminophen Glucuronide | \n", + "IPROLSVTVHAQLE | \n", + "IPROLSVTVHAQLE-BYNIDDHOSA-N | \n", + "negative | \n", + "
1917 | \n", + "neg_326 | \n", + "4-Acetamidophenol sulfate | \n", + "Acetaminophen Sulfate | \n", + "IGTYILLPRJOVFY | \n", + "IGTYILLPRJOVFY-UHFFFAOYSA-N | \n", + "negative | \n", + "
1925 | \n", + "neg_334 | \n", + "THEOPHYLLINE | \n", + "Theophylline | \n", + "ZFXYFBGIUFBOJW | \n", + "ZFXYFBGIUFBOJW-UHFFFAOYSA-N | \n", + "negative | \n", + "
1927 | \n", + "neg_336 | \n", + "Phenylsulfate | \n", + "Phenol sulfate | \n", + "CTYRPMDGLDAWRQ | \n", + "CTYRPMDGLDAWRQ-UHFFFAOYSA-N | \n", + "negative | \n", + "
1947 | \n", + "neg_356 | \n", + "Uric acid | \n", + "Uric acid | \n", + "LEHOTFFKMJEONL | \n", + "LEHOTFFKMJEONL-UHFFFAOYSA-N | \n", + "negative | \n", + "
1948 | \n", + "neg_357 | \n", + "Hypoxanthine; LC-tDDA; CE10 | \n", + "Hypoxanthine | \n", + "FDGQSTZJBFJUBT | \n", + "FDGQSTZJBFJUBT-UHFFFAOYSA-N | \n", + "negative | \n", + "
1952 | \n", + "neg_361 | \n", + "NaN | \n", + "Dopamine 3-O-sulfate | \n", + "NaN | \n", + "NZKRYJGNYPYXJZ-UHFFFAOYSA-N | \n", + "negative | \n", + "
1958 | \n", + "neg_367 | \n", + "Acesulfame | \n", + "Acesulfame | \n", + "YGCFIWIQZPHFLU | \n", + "YGCFIWIQZPHFLU-UHFFFAOYSA-N | \n", + "negative | \n", + "
1982 | \n", + "neg_391 | \n", + "m-Hydroxyhippuric acid | \n", + "3-Hydroxyhippuric acid | \n", + "XDOFWFNMYJRHEW | \n", + "XDOFWFNMYJRHEW-UHFFFAOYSA-N | \n", + "negative | \n", + "
1988 | \n", + "neg_397 | \n", + "Phenylsulfate | \n", + "Phenol sulfate | \n", + "CTYRPMDGLDAWRQ | \n", + "CTYRPMDGLDAWRQ-UHFFFAOYSA-N | \n", + "negative | \n", + "
1989 | \n", + "neg_398 | \n", + "N-Acetyl-L-valine | \n", + "N-Isovaleroylglycine | \n", + "IHYJTAOFMMMOPX | \n", + "ZRQXMKMBBMNNQC-UHFFFAOYSA-N | \n", + "negative | \n", + "
2010 | \n", + "neg_419 | \n", + "p-Cresol sulfate | \n", + "p-Cresol sulfate | \n", + "WGNAKZGUSRVWRH | \n", + "WGNAKZGUSRVWRH-UHFFFAOYSA-N | \n", + "negative | \n", + "
2021 | \n", + "neg_430 | \n", + "Uric acid | \n", + "Uric acid | \n", + "LEHOTFFKMJEONL | \n", + "LEHOTFFKMJEONL-UHFFFAOYSA-N | \n", + "negative | \n", + "
2023 | \n", + "neg_432 | \n", + "Acesulfame | \n", + "Acesulfame | \n", + "YGCFIWIQZPHFLU | \n", + "YGCFIWIQZPHFLU-UHFFFAOYSA-N | \n", + "negative | \n", + "
2034 | \n", + "neg_443 | \n", + "NaN | \n", + "Pyrraline | \n", + "NaN | \n", + "VTYFITADLSVOAS-UHFFFAOYSA-N | \n", + "negative | \n", + "
2039 | \n", + "neg_448 | \n", + "Saccharin | \n", + "Saccharin | \n", + "CVHZOJJKTDOEJC | \n", + "CVHZOJJKTDOEJC-UHFFFAOYSA-N | \n", + "negative | \n", + "
2042 | \n", + "neg_451 | \n", + "Theophyline | \n", + "Theophylline | \n", + "ZFXYFBGIUFBOJW | \n", + "ZFXYFBGIUFBOJW-UHFFFAOYSA-N | \n", + "negative | \n", + "
2048 | \n", + "neg_457 | \n", + "Indoxyl sulfate | \n", + "5-hydroxyindole sulfate | \n", + "BXFFHSIDQOFMLE | \n", + "YJRFFCVUYDRNTR-UHFFFAOYSA-N | \n", + "negative | \n", + "
2056 | \n", + "neg_465 | \n", + "Indoxyl sulfate | \n", + "Indoxyl sulfate | \n", + "BXFFHSIDQOFMLE | \n", + "BXFFHSIDQOFMLE-UHFFFAOYSA-N | \n", + "negative | \n", + "
2098 | \n", + "neg_507 | \n", + "Azelaic acid | \n", + "Azelaic Acid | \n", + "BDJRBEYXGGNYIS | \n", + "BDJRBEYXGGNYIS-UHFFFAOYSA-N | \n", + "negative | \n", + "
2110 | \n", + "neg_519 | \n", + "NaN | \n", + "Thymol Sulfate | \n", + "NaN | \n", + "NODSEPOUFZPJEQ-UHFFFAOYSA-N | \n", + "negative | \n", + "
2117 | \n", + "neg_526 | \n", + "Uric acid | \n", + "Uric acid | \n", + "LEHOTFFKMJEONL | \n", + "LEHOTFFKMJEONL-UHFFFAOYSA-N | \n", + "negative | \n", + "
2121 | \n", + "neg_530 | \n", + "Acesulfame | \n", + "Acesulfame | \n", + "YGCFIWIQZPHFLU | \n", + "YGCFIWIQZPHFLU-UHFFFAOYSA-N | \n", + "negative | \n", + "
2126 | \n", + "neg_535 | \n", + "4-Hydroxyhippuric acid | \n", + "4-Hydroxyhippuric acid | \n", + "ZMHLUFWWWPBTIU | \n", + "ZMHLUFWWWPBTIU-UHFFFAOYSA-N | \n", + "negative | \n", + "
2127 | \n", + "neg_536 | \n", + "1,7-DIMETHYLURIC ACID | \n", + "1,7-Dimethyluric acid | \n", + "NOFNCLGCUJJPKU | \n", + "NOFNCLGCUJJPKU-UHFFFAOYSA-N | \n", + "negative | \n", + "
2129 | \n", + "neg_538 | \n", + "Saccharin | \n", + "Saccharin | \n", + "CVHZOJJKTDOEJC | \n", + "CVHZOJJKTDOEJC-UHFFFAOYSA-N | \n", + "negative | \n", + "
2135 | \n", + "neg_544 | \n", + "Phenylsulfate | \n", + "Phenol sulfate | \n", + "CTYRPMDGLDAWRQ | \n", + "CTYRPMDGLDAWRQ-UHFFFAOYSA-N | \n", + "negative | \n", + "
2136 | \n", + "neg_545 | \n", + "Indoxyl sulfate | \n", + "5-hydroxyindole sulfate | \n", + "BXFFHSIDQOFMLE | \n", + "YJRFFCVUYDRNTR-UHFFFAOYSA-N | \n", + "negative | \n", + "
2142 | \n", + "neg_551 | \n", + "Indoxyl sulfate | \n", + "Indoxyl sulfate | \n", + "BXFFHSIDQOFMLE | \n", + "BXFFHSIDQOFMLE-UHFFFAOYSA-N | \n", + "negative | \n", + "
2170 | \n", + "neg_579 | \n", + "O-HYDROXYHIPPURIC ACID | \n", + "Salicyluric acid | \n", + "ONJSZLXSECQROL | \n", + "ONJSZLXSECQROL-UHFFFAOYSA-N | \n", + "negative | \n", + "
2208 | \n", + "neg_617 | \n", + "Dehydroisoandrosterone sulfate | \n", + "Dehydroepiandrosterone Sulfate | \n", + "CZWCKYRVOZZJNM | \n", + "CZWCKYRVOZZJNM-USOAJAOKSA-N | \n", + "negative | \n", + "
2213 | \n", + "neg_622 | \n", + "Uric acid | \n", + "Uric acid | \n", + "LEHOTFFKMJEONL | \n", + "LEHOTFFKMJEONL-UHFFFAOYSA-N | \n", + "negative | \n", + "
2215 | \n", + "neg_624 | \n", + "Acesulfame | \n", + "Acesulfame | \n", + "YGCFIWIQZPHFLU | \n", + "YGCFIWIQZPHFLU-UHFFFAOYSA-N | \n", + "negative | \n", + "
2217 | \n", + "neg_626 | \n", + "4-Acetamidophenol sulfate | \n", + "Acetaminophen Sulfate | \n", + "IGTYILLPRJOVFY | \n", + "IGTYILLPRJOVFY-UHFFFAOYSA-N | \n", + "negative | \n", + "
2221 | \n", + "neg_630 | \n", + "Phenylsulfate | \n", + "Phenol sulfate | \n", + "CTYRPMDGLDAWRQ | \n", + "CTYRPMDGLDAWRQ-UHFFFAOYSA-N | \n", + "negative | \n", + "
2226 | \n", + "neg_635 | \n", + "Indoxyl sulfate | \n", + "Indoxyl sulfate | \n", + "BXFFHSIDQOFMLE | \n", + "BXFFHSIDQOFMLE-UHFFFAOYSA-N | \n", + "negative | \n", + "
2275 | \n", + "neg_684 | \n", + "Azelaic acid | \n", + "Azelaic Acid | \n", + "BDJRBEYXGGNYIS | \n", + "BDJRBEYXGGNYIS-UHFFFAOYSA-N | \n", + "negative | \n", + "
2299 | \n", + "neg_708 | \n", + "Dehydroisoandrosterone sulfate | \n", + "Dehydroepiandrosterone Sulfate | \n", + "CZWCKYRVOZZJNM | \n", + "CZWCKYRVOZZJNM-USOAJAOKSA-N | \n", + "negative | \n", + "
2311 | \n", + "neg_720 | \n", + "Phenylsulfate | \n", + "Phenol sulfate | \n", + "CTYRPMDGLDAWRQ | \n", + "CTYRPMDGLDAWRQ-UHFFFAOYSA-N | \n", + "negative | \n", + "
2314 | \n", + "neg_723 | \n", + "INDOXYL SULFATE | \n", + "Indoxyl sulfate | \n", + "BXFFHSIDQOFMLE | \n", + "BXFFHSIDQOFMLE-UHFFFAOYSA-N | \n", + "negative | \n", + "
2330 | \n", + "neg_739 | \n", + "P-CRESOL GLUCURONIDE | \n", + "p-Cresol glucuronide | \n", + "JPAUCQAJHLSMQW | \n", + "JPAUCQAJHLSMQW-XPORZQOISA-N | \n", + "negative | \n", + "
2331 | \n", + "neg_740 | \n", + "alpha-Hydroxyhippuric acid | \n", + "Salicyluric acid | \n", + "GCWCVCCEIQXUQU | \n", + "ONJSZLXSECQROL-UHFFFAOYSA-N | \n", + "negative | \n", + "
2343 | \n", + "neg_752 | \n", + "N-ACETYL-D-TRYPTOPHAN | \n", + "N-Acetyltryptophan | \n", + "DZTHIGRZJZPRDV | \n", + "DZTHIGRZJZPRDV-LBPRGKRZSA-N | \n", + "negative | \n", + "
2389 | \n", + "neg_798 | \n", + "Dehydroisoandrosterone sulfate | \n", + "Dehydroepiandrosterone Sulfate | \n", + "CZWCKYRVOZZJNM | \n", + "CZWCKYRVOZZJNM-USOAJAOKSA-N | \n", + "negative | \n", + "
2397 | \n", + "neg_806 | \n", + "Phenylsulfate | \n", + "Phenol sulfate | \n", + "CTYRPMDGLDAWRQ | \n", + "CTYRPMDGLDAWRQ-UHFFFAOYSA-N | \n", + "negative | \n", + "
2399 | \n", + "neg_808 | \n", + "INDOXYL SULFATE | \n", + "Indoxyl sulfate | \n", + "BXFFHSIDQOFMLE | \n", + "BXFFHSIDQOFMLE-UHFFFAOYSA-N | \n", + "negative | \n", + "
2432 | \n", + "neg_841 | \n", + "AZELAIC ACID | \n", + "Azelaic Acid | \n", + "BDJRBEYXGGNYIS | \n", + "BDJRBEYXGGNYIS-UHFFFAOYSA-N | \n", + "negative | \n", + "
2485 | \n", + "neg_894 | \n", + "Dehydroepiandrosterone sulfate; LC-tDDA; CE30 | \n", + "Dehydroepiandrosterone Sulfate | \n", + "CZWCKYRVOZZJNM | \n", + "CZWCKYRVOZZJNM-USOAJAOKSA-N | \n", + "negative | \n", + "
2498 | \n", + "neg_907 | \n", + "Phenylsulfate | \n", + "Phenol sulfate | \n", + "CTYRPMDGLDAWRQ | \n", + "CTYRPMDGLDAWRQ-UHFFFAOYSA-N | \n", + "negative | \n", + "
2500 | \n", + "neg_909 | \n", + "Indoxyl sulfate | \n", + "Indoxyl sulfate | \n", + "BXFFHSIDQOFMLE | \n", + "BXFFHSIDQOFMLE-UHFFFAOYSA-N | \n", + "negative | \n", + "
2568 | \n", + "neg_977 | \n", + "NaN | \n", + "Dehydroisoandrosterone 3-glucuronide | \n", + "NaN | \n", + "GLONBVCUAVPJFV-CLIRWHJISA-N | \n", + "negative | \n", + "
2578 | \n", + "neg_987 | \n", + "Dehydroisoandrosterone sulfate | \n", + "Dehydroepiandrosterone Sulfate | \n", + "CZWCKYRVOZZJNM | \n", + "CZWCKYRVOZZJNM-USOAJAOKSA-N | \n", + "negative | \n", + "
2589 | \n", + "neg_998 | \n", + "Indoxyl sulfate | \n", + "Indoxyl sulfate | \n", + "BXFFHSIDQOFMLE | \n", + "BXFFHSIDQOFMLE-UHFFFAOYSA-N | \n", + "negative | \n", + "
2646 | \n", + "neg_1055 | \n", + "Dehydroisoandrosterone sulfate | \n", + "Dehydroepiandrosterone Sulfate | \n", + "CZWCKYRVOZZJNM | \n", + "CZWCKYRVOZZJNM-USOAJAOKSA-N | \n", + "negative | \n", + "
2663 | \n", + "neg_1072 | \n", + "N-Choloylglycine CollisionEnergy:102040 | \n", + "Glycocholic acid | \n", + "RFDAIACWWDREDC | \n", + "RFDAIACWWDREDC-FRVQLJSFSA-N | \n", + "negative | \n", + "
2679 | \n", + "neg_1088 | \n", + "Indoxyl sulfate | \n", + "Indoxyl sulfate | \n", + "BXFFHSIDQOFMLE | \n", + "BXFFHSIDQOFMLE-UHFFFAOYSA-N | \n", + "negative | \n", + "
2685 | \n", + "neg_1094 | \n", + "Benzyl alcohol sulphate | \n", + "p-Cresol sulfate | \n", + "CZNJCCVKDVCRKF | \n", + "WGNAKZGUSRVWRH-UHFFFAOYSA-N | \n", + "negative | \n", + "
2695 | \n", + "neg_1104 | \n", + "NaN | \n", + "4-Ethylphenylsulfate | \n", + "NaN | \n", + "DWZGLEPNCRFCEP-UHFFFAOYSA-N | \n", + "negative | \n", + "
2750 | \n", + "neg_1159 | \n", + "NaN | \n", + "23-Norcholic acid | \n", + "NaN | \n", + "SHUYNJFEXPRUGR-RTCCEZQESA-N | \n", + "negative | \n", + "
2751 | \n", + "neg_1160 | \n", + "3-Dehydrocholic acid | \n", + "7-Ketodeoxycholic acid | \n", + "OEKUSRBIIZNLHZ | \n", + "RHCPKKNRWFXMAT-RRWYKFPJSA-N | \n", + "negative | \n", + "
2757 | \n", + "neg_1166 | \n", + "NaN | \n", + "Pregnanediol-3-glucuronide | \n", + "NaN | \n", + "ZFFFJLDTCLJDHL-JQYCEVDMSA-N | \n", + "negative | \n", + "
2768 | \n", + "neg_1177 | \n", + "P-CRESOL SULFATE | \n", + "p-Cresol sulfate | \n", + "WGNAKZGUSRVWRH | \n", + "WGNAKZGUSRVWRH-UHFFFAOYSA-N | \n", + "negative | \n", + "
2773 | \n", + "neg_1182 | \n", + "NaN | \n", + "4-Ethylphenylsulfate | \n", + "NaN | \n", + "DWZGLEPNCRFCEP-UHFFFAOYSA-N | \n", + "negative | \n", + "
2800 | \n", + "neg_1209 | \n", + "Dehydroepiandrosterone sulfate; LC-tDDA; CE30 | \n", + "Dehydroepiandrosterone Sulfate | \n", + "CZWCKYRVOZZJNM | \n", + "CZWCKYRVOZZJNM-USOAJAOKSA-N | \n", + "negative | \n", + "
2814 | \n", + "neg_1223 | \n", + "NaN | \n", + "Pregnanediol-3-glucuronide | \n", + "NaN | \n", + "ZFFFJLDTCLJDHL-JQYCEVDMSA-N | \n", + "negative | \n", + "
2822 | \n", + "neg_1231 | \n", + "Cholic acid; LC-tDDA; CE30 | \n", + "Cholic acid | Ursocholic acid | \n", + "BHQCQFFYRZLCQQ | \n", + "BHQCQFFYRZLCQQ-OELDTZBJSA-N | BHQCQFFYRZLCQQ-U... | \n", + "negative | \n", + "
2828 | \n", + "neg_1237 | \n", + "P-CRESOL SULFATE | \n", + "p-Cresol sulfate | \n", + "WGNAKZGUSRVWRH | \n", + "WGNAKZGUSRVWRH-UHFFFAOYSA-N | \n", + "negative | \n", + "
2849 | \n", + "neg_1258 | \n", + "Dehydroepiandrosterone sulfate; LC-tDDA; CE30 | \n", + "Dehydroepiandrosterone Sulfate | \n", + "CZWCKYRVOZZJNM | \n", + "CZWCKYRVOZZJNM-USOAJAOKSA-N | \n", + "negative | \n", + "
2853 | \n", + "neg_1262 | \n", + "oroxindin | \n", + "Pregnanediol-3-glucuronide | \n", + "LNOHXHDWGCMVCO | \n", + "ZFFFJLDTCLJDHL-JQYCEVDMSA-N | \n", + "negative | \n", + "
2861 | \n", + "neg_1270 | \n", + "p-Cresol sulfate | \n", + "p-Cresol sulfate | \n", + "WGNAKZGUSRVWRH | \n", + "WGNAKZGUSRVWRH-UHFFFAOYSA-N | \n", + "negative | \n", + "
2878 | \n", + "neg_1287 | \n", + "Dehydroisoandrosterone sulfate | \n", + "Dehydroepiandrosterone Sulfate | \n", + "CZWCKYRVOZZJNM | \n", + "CZWCKYRVOZZJNM-USOAJAOKSA-N | \n", + "negative | \n", + "
2885 | \n", + "neg_1294 | \n", + "p-Cresol sulfate | \n", + "p-Cresol sulfate | \n", + "WGNAKZGUSRVWRH | \n", + "WGNAKZGUSRVWRH-UHFFFAOYSA-N | \n", + "negative | \n", + "
2902 | \n", + "neg_1311 | \n", + "Dehydroisoandrosterone sulfate | \n", + "Dehydroepiandrosterone Sulfate | \n", + "CZWCKYRVOZZJNM | \n", + "CZWCKYRVOZZJNM-USOAJAOKSA-N | \n", + "negative | \n", + "