Validation Log 2025-12-15 02:25:47.113478 mwtab Python Library Version: 2.0.0 Source: https://www.metabolomicsworkbench.org/rest/study/analysis_id/AN005670/mwtab/txt Study ID: ST003439 Analysis ID: AN005670 File format: txt Status: Contains Validation Issues Number of Issues: 17 Number of Warnings: 11 Number of Value Errors: 13 Number of Consistency Errors: 2 Number of Format Errors: 0 Issue Log: Error: The value, "63 (21, 80)", for the subsection, "AGE_OR_AGE_RANGE", in the "SUBJECT" section should be a number or range (ex. "5-6") followed by a space with a unit (ex. "5 V") from the following list: ['weeks', 'days', 'months', 'years']. Ignore this when more complicated descriptions are required. Error: The value, "Male and female", for the subsection, "GENDER", in the "SUBJECT" section should be one of "Male", "Female", "Male, Female", "Hermaphrodite", or "N/A". Ignore this when more complicated descriptions are required. Error: The value, "0.3mL/min", for the subsection, "FLOW_RATE", in the "CHROMATOGRAPHY" section should be a number or range (ex. "5-6") followed by a space with a unit (ex. "5 V") from the following list: ['mL/min', 'uL/min', 'μL/min']. Ignore this when more complicated descriptions are required. Error: The value, "30", for the subsection, "COLUMN_TEMPERATURE", in the "CHROMATOGRAPHY" section should be a number or range (ex. "5-6") followed by a space with a unit (ex. "5 V") from the following list: ['°C', 'C']. Ignore this when more complicated descriptions are required. Error: The following metabolites in the, MS_METABOLITE_DATA table were not found in the METABOLITES table: "(11R_23R)-14_17_20-Trihydroxy-11-(octanoyloxy)-14_20-dioxido-8_26-dioxo-9_13_15_19_21_25-hexaoxa-14lambda~5~_20lambda~5~-diphosphahentetracontan-23-yl (9Z_11Z)-9_11-octadecadienoate" "1_2_3_4-Tetrahydro-4_6_7-isoquinolinetriol" "1_2_3-Butanetriol_1" "1_2_3-Butanetriol_2" "1_2-dihydroxy-3-keto-5-methylthiopentene" "(12R_24R)-15_18_21-Trihydroxy-12-[(octanoyloxy)methyl]-15_21-dioxido-10_27-dioxo-11_14_16_20_22_26-hexaoxa-15lambda~5~_21lambda~5~-diphosphanonatriacontan-24-yl (9Z_11Z)-9_11-octadecadienoate" "1-[(2R_4S_5R)-5-Ethenyl-1-azabicyclo[2.2.2]octan-2-yl]-N-[(4-methoxyphenyl)methyl]methanamine" "1_3_5-Heptatriene" "1_3_7-Trimethyluric acid" "13-Hydroxy-3_4_5_6-tetradehydrospartein-2-one" "1-(4Z_7Z_10Z_13Z_16Z_19Z-docosahexaenoyl)-sn-glycero-3-phosphocholine" "1_5-Naphthalenediamine" "1_7-Dimethlxanthine" "1-[(8Z_11Z_14Z)-icosatrienoyl]-sn-glycero-3-phosphocholine" "(19R_25S)-22_25_28_28-Tetrahydroxy-22_28-dioxido-16-oxo-17_21_23_27-tetraoxa-22lambda~5~_28lambda~5~-diphosphaoctacosan-19-yl (7Z_10Z_13Z_16Z_19Z)-7_10_13_16_19-docosapentaenoate" "1-Methyl-3_5_6-indolinetriol" "2_19-Dihydroxy-3-{[(2E)-3-(4-hydroxy-3-methoxyphenyl)-2-propenoyl]oxy}urs-12-en-28-oic acid" "(21R_27S)-24_27_30_30-Tetrahydroxy-24_30-dioxido-18-oxo-19_23_25_29-tetraoxa-24lambda~5~_30lambda~5~-diphosphatriacontan-21-yl (4Z_7Z_10Z_13Z_16Z_19Z)-4_7_10_13_16_19-docosahexaenoate" "2_2_6_6-Tetramethyl-4-piperidinol" "2_2_6_6-Tetramethyl-4-piperidinone" "2-(3_4-dihydroxybenzoyloxy)-4_6-dihydroxybenzoic acid" "2-(3_4-Dimethoxyphenyl)-2-isopropyl-5-(methylamino)pentanenitrile" "2_3-Dimethylquinoxaline" "2_3-Octadiene-5_7-diyn-1-ol" "2_4_6-Triisobutyl-1_3_5-dithiazinane" "2_4-Dimethyl-3-pentanamine" "2_6-Diamino-4-(hydroxymethyl)-3a_4_8_9-tetrahydro-1H_10H-pyrrolo[1_2-c]purine-10_10-diol" "2_6-Diethylaniline" "(2E_4E)-N-(1_3-dihydroxy-3-methylpentan-2-yl)-2-methylhexa-2_4-dienamide" "(2E_4E)-N-(2-methylpropyl)dodeca-2_4-dienamide" "2-Ethoxy-2^-ethyloxanilide" "2-Heptyl-4_5-dimethyl-1_3-oxazole" "(2-Hydroxy-2-oxido-1_3_2-dioxaphospholan-4-yl)methyl palmitate" "2-Hydroxy-3-(phosphonooxy)propyl (5Z_8Z_11Z)-5_8_11-icosatrienoate" "2-Isopropenyl-10_10_12_12_15b_15c-hexamethyl-2_3_5_6_6a_7_9_9a_10_12_15_15b_15c_16_17_17a-hexadecahydro-4bH-chromeno[5^_6^:6_7]indeno[1_2-b]pyrano[4^_3^:3_4]cyclopenta[1_2-f]indole-3_4b-diol" "2-Methylcyclohexan-1_3-dione" "(2R)-2-[(2R_5S)-5-[(2S)-2-hydroxybutyl]oxolan-2-yl]propanoic acid" "(2R)-3-({[(2S)-2_3-Dihydroxypropoxy](hydroxy)phosphoryl}oxy)-2-[(11Z_14Z)-11_14-icosadienoyloxy]propyl (4Z_7Z_10Z_13Z_16Z_19Z)-4_7_10_13_16_19-docosahexaenoate" "(2R)-3-Hydroxy-2-[(9Z_12E)-9_12-octadecadienoyloxy]propyl 2-(trimethylammonio)ethyl phosphate" "(2S)-3-Methyl-2-({[(3S_4S_5R)-2_3_4-trihydroxy-5-(hydroxymethyl)tetrahydro-2-furanyl]methyl}amino)butanoic acid (non-preferred name)" "3-(1-hydroxyethyl)-2_3_6_7_8_8a-hexahydropyrrolo[1_2-a]pyrazine-1_4-dione" "3-{2-[13-(Acetoxymethyl)-13-hydroxy-8-methylpodocarpan-14-yl]-1-hydroxyethyl}-5-oxo-2_5-dihydro-2-furanyl (2E)-3-phenylacrylate" "3_3-dimethyl-5-oxo-5-(2-piperidinoanilino)pentanoic acid" "3-Acetyl-2_5-dimethylfuran" "3-amino-4-(propylamino)cyclobut-3-ene-1_2-dione" "(3beta_5beta)-24-Hydroxy-24-oxocholan-3-yl beta-D-glucopyranosiduronic acid" "(3E_11Z)-3_11-Tridecadiene-5_7_9-triyne-1_2-diol" "3-(propan-2-yl)-octahydropyrrolo[1_2-a]pyrazine-1_4-dione" "(3r_4s)-Tofacitinib" "(3Z_6Z_9Z_12Z_21R)-27-Amino-24-hydroxy-24-oxido-18-oxo-19_23_25-trioxa-24lambda~5~-phosphaheptacosa-3_6_9_12-tetraen-21-yl (4Z_7Z_10Z_13Z_16Z_19Z)-4_7_10_13_16_19-docosahexaenoate" "4-[3_5-di(tert-butyl)-1H-pyrazol-1-yl]benzoic acid" "4-[4-(1-phenyl-1H-1_2_4-triazol-5-yl)-1_3-thiazol-2-yl]pyridine" "4_4^-dimethoxy[1_1^-biphenyl]-2-carbonitrile" "4-[(4E_7Z_10E_13E_16Z_19Z)-4_7_10_13_16_19-Docosahexaenoylamino]butanoic acid" "4_6-Diamino-3-({3-amino-6-[1-(methylamino)ethyl]tetrahydro-2H-pyran-2-yl}oxy)-2-hydroxycyclohexyl 3-deoxy-4-C-methyl-3-(methylamino)pentopyranoside" "(4beta_8alpha_9R)-6^-Methoxycinchonan-3_9-diol" "(4R)-4-{[3-(2-Aminoethyl)-1H-indol-5-yl]methyl}-1_3-oxazolidin-2-one_1" "(4R)-4-{[3-(2-Aminoethyl)-1H-indol-5-yl]methyl}-1_3-oxazolidin-2-one_2" "[(4Z_6E_10Z_13Z)-1-Carboxy-4_6_10_13-nonadecatetraen-8-yl]dioxidanyl" "(5E_12Z)-2-Hydroxy-4-oxo-5_12-henicosadien-1-yl acetate" "(5xi)-11_12-Dihydroxyabieta-8(14)_9(11)_12-trien-20-oic acid" "(5ξ)-12_13-Dihydroxypodocarpa-8_11_13-trien-7-one" "6-[(1Z)-1-Propen-1-yl]-2_3_4_5-tetrahydropyridine" "6-Methyl[1_2_4]triazolo[4_3-b]pyridazin-8-ol" "7-(tert-butyl)-4-imino-1_2_3_4_5_6-hexahydropyrido[3_4-d]pyridazine-1_5-dione" "8-(2-{[(2E)-3-(4-Hydroxyphenyl)-2-propenoyl]oxy}-2-propanyl)-2-oxo-8_9-dihydro-2H-furo[2_3-h]chromen-9-yl 3-methyl-2-butenoate" "8-Azabicyclo[3.2.1]octane-1_2_7-triol" "Ethyl 1-methyl-1_2_5_6-tetrahydro-3-pyridinecarboxylate" "Ethyl 2-[1-(3_5-dimethyl-2-furyl)ethylidene]hydrazine-1-carboxylate" "LysoPC(20:5(5Z_8Z_11Z_14Z_17Z))" "lysophosphatidylethanolamine (0:0/22:6(4Z_7Z_10Z_13Z_16Z_19Z))" "Methyl (2R_3S)-3-hydroxy-8-methyl-8-azabicyclo[3.2.1]octane-2-carboxylate" "methyl 3_4_5-trihydroxycyclohex-1-ene-1-carboxylate" "Methyl (3beta_5xi_9xi_22alpha)-3-hydroxy-11_29-dioxo-22_29-epoxyolean-12-en-27-oate" "N-[(10Z)-7-Isobutyl-3-isopropyl-5_8-dioxo-2-oxa-6_9-diazabicyclo[10.2.2]hexadeca-1(14)_10_12_15-tetraen-4-yl]-N~2~_N~2~-dimethylisoleucinamide" "N1-(2_6-dimethylphenyl)-2-morpholinoacetamide" "N1-[3-Chloro-5-(trifluoromethyl)-2-pyridyl]-N2-quinoxalin-2-ylethane-1_2-diamine" "N1-[4-(1_3-Oxazol-5-yl)phenyl]cyclopropane-1-carboxamide" "N1_N12-Diacetylspermine" "N^1-phenylpropanohydrazide" "N4-(3-chloro-4-fluorophenyl)-6-methylpyrimidine-2_4-diamine hydrochloride" "Nalpha-{(2R)-2-Benzyl-3-[(2-methyl-2-propanyl)sulfonyl]propanoyl}-N-[(2R_3S_4R)-1-cyclohexyl-4-cyclopropyl-3_4-dihydroxy-2-butanyl]-L-histidinamide" "N_N-Dimethylhistamine" "O-[{(2R)-2-[(4Z_7Z_10Z_13Z_16Z)-4_7_10_13_16-Docosapentaenoyloxy]-3-[(8Z_11Z_14Z_17Z)-8_11_14_17-icosatetraenoyloxy]propoxy}(hydroxy)phosphoryl]-L-serine" "Trigonelline (N^-methylnicotinate)" "UROBILIN_ (-)-" Error: The following metabolites in the METABOLITES table were not found in the MS_METABOLITE_DATA table: "(11R,23R)-14,17,20-Trihydroxy-11-(octanoyloxy)-14,20-dioxido-8,26-dioxo-9,13,15,19,21,25-hexaoxa-14lambda~5~,20lambda~5~-diphosphahentetracontan-23-yl (9Z,11Z)-9,11-octadecadienoate" "1,2,3,4-Tetrahydro-4,6,7-isoquinolinetriol" "1,2,3-Butanetriol_1" "1,2,3-Butanetriol_2" "1,2-dihydroxy-3-keto-5-methylthiopentene" "(12R,24R)-15,18,21-Trihydroxy-12-[(octanoyloxy)methyl]-15,21-dioxido-10,27-dioxo-11,14,16,20,22,26-hexaoxa-15lambda~5~,21lambda~5~-diphosphanonatriacontan-24-yl (9Z,11Z)-9,11-octadecadienoate" "1-[(2R,4S,5R)-5-Ethenyl-1-azabicyclo[2.2.2]octan-2-yl]-N-[(4-methoxyphenyl)methyl]methanamine" "1,3,5-Heptatriene" "1,3,7-Trimethyluric acid" "13-Hydroxy-3,4,5,6-tetradehydrospartein-2-one" "1-(4Z,7Z,10Z,13Z,16Z,19Z-docosahexaenoyl)-sn-glycero-3-phosphocholine" "1,5-Naphthalenediamine" "1,7-Dimethlxanthine" "1-[(8Z,11Z,14Z)-icosatrienoyl]-sn-glycero-3-phosphocholine" "(19R,25S)-22,25,28,28-Tetrahydroxy-22,28-dioxido-16-oxo-17,21,23,27-tetraoxa-22lambda~5~,28lambda~5~-diphosphaoctacosan-19-yl (7Z,10Z,13Z,16Z,19Z)-7,10,13,16,19-docosapentaenoate" "1-Methyl-3,5,6-indolinetriol" "2,19-Dihydroxy-3-{[(2E)-3-(4-hydroxy-3-methoxyphenyl)-2-propenoyl]oxy}urs-12-en-28-oic acid" "(21R,27S)-24,27,30,30-Tetrahydroxy-24,30-dioxido-18-oxo-19,23,25,29-tetraoxa-24lambda~5~,30lambda~5~-diphosphatriacontan-21-yl (4Z,7Z,10Z,13Z,16Z,19Z)-4,7,10,13,16,19-docosahexaenoate" "2,2,6,6-Tetramethyl-4-piperidinol" "2,2,6,6-Tetramethyl-4-piperidinone" "2-(3,4-dihydroxybenzoyloxy)-4,6-dihydroxybenzoic acid" "2-(3,4-Dimethoxyphenyl)-2-isopropyl-5-(methylamino)pentanenitrile" "2,3-Dimethylquinoxaline" "2,3-Octadiene-5,7-diyn-1-ol" "2,4,6-Triisobutyl-1,3,5-dithiazinane" "2,4-Dimethyl-3-pentanamine" "2,6-Diamino-4-(hydroxymethyl)-3a,4,8,9-tetrahydro-1H,10H-pyrrolo[1,2-c]purine-10,10-diol" "2,6-Diethylaniline" "(2E,4E)-N-(1,3-dihydroxy-3-methylpentan-2-yl)-2-methylhexa-2,4-dienamide" "(2E,4E)-N-(2-methylpropyl)dodeca-2,4-dienamide" "2-Ethoxy-2'-ethyloxanilide" "2-Heptyl-4,5-dimethyl-1,3-oxazole" "(2-Hydroxy-2-oxido-1,3,2-dioxaphospholan-4-yl)methyl palmitate" "2-Hydroxy-3-(phosphonooxy)propyl (5Z,8Z,11Z)-5,8,11-icosatrienoate" "2-Isopropenyl-10,10,12,12,15b,15c-hexamethyl-2,3,5,6,6a,7,9,9a,10,12,15,15b,15c,16,17,17a-hexadecahydro-4bH-chromeno[5',6':6,7]indeno[1,2-b]pyrano[4',3':3,4]cyclopenta[1,2-f]indole-3,4b-diol" "2-Methylcyclohexan-1,3-dione" "(2R)-2-[(2R,5S)-5-[(2S)-2-hydroxybutyl]oxolan-2-yl]propanoic acid" "(2R)-3-({[(2S)-2,3-Dihydroxypropoxy](hydroxy)phosphoryl}oxy)-2-[(11Z,14Z)-11,14-icosadienoyloxy]propyl (4Z,7Z,10Z,13Z,16Z,19Z)-4,7,10,13,16,19-docosahexaenoate" "(2R)-3-Hydroxy-2-[(9Z,12E)-9,12-octadecadienoyloxy]propyl 2-(trimethylammonio)ethyl phosphate" "(2S)-3-Methyl-2-({[(3S,4S,5R)-2,3,4-trihydroxy-5-(hydroxymethyl)tetrahydro-2-furanyl]methyl}amino)butanoic acid (non-preferred name)" "3-(1-hydroxyethyl)-2,3,6,7,8,8a-hexahydropyrrolo[1,2-a]pyrazine-1,4-dione" "3-{2-[13-(Acetoxymethyl)-13-hydroxy-8-methylpodocarpan-14-yl]-1-hydroxyethyl}-5-oxo-2,5-dihydro-2-furanyl (2E)-3-phenylacrylate" "3,3-dimethyl-5-oxo-5-(2-piperidinoanilino)pentanoic acid" "3-Acetyl-2,5-dimethylfuran" "3-amino-4-(propylamino)cyclobut-3-ene-1,2-dione" "(3beta,5beta)-24-Hydroxy-24-oxocholan-3-yl beta-D-glucopyranosiduronic acid" "(3E,11Z)-3,11-Tridecadiene-5,7,9-triyne-1,2-diol" "3-(propan-2-yl)-octahydropyrrolo[1,2-a]pyrazine-1,4-dione" "(3r,4s)-Tofacitinib" "(3Z,6Z,9Z,12Z,21R)-27-Amino-24-hydroxy-24-oxido-18-oxo-19,23,25-trioxa-24lambda~5~-phosphaheptacosa-3,6,9,12-tetraen-21-yl (4Z,7Z,10Z,13Z,16Z,19Z)-4,7,10,13,16,19-docosahexaenoate" "4-[3,5-di(tert-butyl)-1H-pyrazol-1-yl]benzoic acid" "4-[4-(1-phenyl-1H-1,2,4-triazol-5-yl)-1,3-thiazol-2-yl]pyridine" "4,4'-dimethoxy[1,1'-biphenyl]-2-carbonitrile" "4-[(4E,7Z,10E,13E,16Z,19Z)-4,7,10,13,16,19-Docosahexaenoylamino]butanoic acid" "4,6-Diamino-3-({3-amino-6-[1-(methylamino)ethyl]tetrahydro-2H-pyran-2-yl}oxy)-2-hydroxycyclohexyl 3-deoxy-4-C-methyl-3-(methylamino)pentopyranoside" "(4beta,8alpha,9R)-6'-Methoxycinchonan-3,9-diol" "(4R)-4-{[3-(2-Aminoethyl)-1H-indol-5-yl]methyl}-1,3-oxazolidin-2-one_1" "(4R)-4-{[3-(2-Aminoethyl)-1H-indol-5-yl]methyl}-1,3-oxazolidin-2-one_2" "[(4Z,6E,10Z,13Z)-1-Carboxy-4,6,10,13-nonadecatetraen-8-yl]dioxidanyl" "(5E,12Z)-2-Hydroxy-4-oxo-5,12-henicosadien-1-yl acetate" "(5xi)-11,12-Dihydroxyabieta-8(14),9(11),12-trien-20-oic acid" "(5ξ)-12,13-Dihydroxypodocarpa-8,11,13-trien-7-one" "6-[(1Z)-1-Propen-1-yl]-2,3,4,5-tetrahydropyridine" "6-Methyl[1,2,4]triazolo[4,3-b]pyridazin-8-ol" "7-(tert-butyl)-4-imino-1,2,3,4,5,6-hexahydropyrido[3,4-d]pyridazine-1,5-dione" "8-(2-{[(2E)-3-(4-Hydroxyphenyl)-2-propenoyl]oxy}-2-propanyl)-2-oxo-8,9-dihydro-2H-furo[2,3-h]chromen-9-yl 3-methyl-2-butenoate" "8-Azabicyclo[3.2.1]octane-1,2,7-triol" "Ethyl 1-methyl-1,2,5,6-tetrahydro-3-pyridinecarboxylate" "Ethyl 2-[1-(3,5-dimethyl-2-furyl)ethylidene]hydrazine-1-carboxylate" "LysoPC(20:5(5Z,8Z,11Z,14Z,17Z))" "lysophosphatidylethanolamine (0:0/22:6(4Z,7Z,10Z,13Z,16Z,19Z))" "Methyl (2R,3S)-3-hydroxy-8-methyl-8-azabicyclo[3.2.1]octane-2-carboxylate" "methyl 3,4,5-trihydroxycyclohex-1-ene-1-carboxylate" "Methyl (3beta,5xi,9xi,22alpha)-3-hydroxy-11,29-dioxo-22,29-epoxyolean-12-en-27-oate" "N-[(10Z)-7-Isobutyl-3-isopropyl-5,8-dioxo-2-oxa-6,9-diazabicyclo[10.2.2]hexadeca-1(14),10,12,15-tetraen-4-yl]-N~2~,N~2~-dimethylisoleucinamide" "N1-(2,6-dimethylphenyl)-2-morpholinoacetamide" "N1-[3-Chloro-5-(trifluoromethyl)-2-pyridyl]-N2-quinoxalin-2-ylethane-1,2-diamine" "N1-[4-(1,3-Oxazol-5-yl)phenyl]cyclopropane-1-carboxamide" "N1,N12-Diacetylspermine" "N'1-phenylpropanohydrazide" "N4-(3-chloro-4-fluorophenyl)-6-methylpyrimidine-2,4-diamine hydrochloride" "Nalpha-{(2R)-2-Benzyl-3-[(2-methyl-2-propanyl)sulfonyl]propanoyl}-N-[(2R,3S,4R)-1-cyclohexyl-4-cyclopropyl-3,4-dihydroxy-2-butanyl]-L-histidinamide" "N,N-Dimethylhistamine" "O-[{(2R)-2-[(4Z,7Z,10Z,13Z,16Z)-4,7,10,13,16-Docosapentaenoyloxy]-3-[(8Z,11Z,14Z,17Z)-8,11,14,17-icosatetraenoyloxy]propoxy}(hydroxy)phosphoryl]-L-serine" "Trigonelline (N'-methylnicotinate)" "UROBILIN, (-)-" Warning: The "ri" column at position 7 in the METABOLITES table, matches a standard column name, "retention_index". If this match was not in error, the column should be renamed to the standard name or a name that doesn't resemble the standard name. Warning: The "ri_type" column at position 8 in the METABOLITES table, matches a standard column name, "retention_index_type". If this match was not in error, the column should be renamed to the standard name or a name that doesn't resemble the standard name. Warning: The column pair, "ri" and "ri_type", in the METABOLITES table should have data in the same rows, but at least one row has data in one column and nothing in the other. Warning: The standard column, "other_id", was found in the METABOLITES table as "other_id". If this column contains database IDs for standard databases such as KEGG, PubChem, HMDB, etc., it is recommended to make individual columns for these and not lump them together into a less descriptive "other_id" column. Warning: The "pubchem_id" column at position 2 in the METABOLITES table has all null values. Warning: The "inchi_key" column at position 3 in the METABOLITES table has all null values. Warning: The "kegg_id" column at position 4 in the METABOLITES table has all null values. Warning: The "other_id" column at position 5 in the METABOLITES table has all null values. Warning: The "other_id_type" column at position 6 in the METABOLITES table has all null values. Warning: The "ri_type" column at position 8 in the METABOLITES table has all null values. Warning: The "moverz_quant" column at position 9 in the METABOLITES table has all null values.