Concentrations of metabolites in human urine as measured by GC-MS.

*<p>Concentration of metabolite (Mean ± SD) is expressed by µM. HPHPA: 3-(3-hydroxyphenyl)-3-hydroxypropanoic acid; NA: not available; NA**: not available for healthy adults.</p

Comparison of urine concentrations of 23 quantified amino acids by different assays: DFI/LC-MS/MS (BIOCRATES kit), NMR and GC-MS.

*<p>Concentration (Mean ± SD) is expressed by µM/mM creatinine. NA: not available.</p

Venn diagram showing the overlap of urine metabolites detected by NMR, GC-MS, DFI/LC-MS/MS, ICP-MS, HPLC coupled to UV detection and HPLC coupled to fluorescence detection compared to the detectable urine metabolome.

<p>Venn diagram showing the overlap of urine metabolites detected by NMR, GC-MS, DFI/LC-MS/MS, ICP-MS, HPLC coupled to UV detection and HPLC coupled to fluorescence detection compared to the detectable urine metabolome.</p

Concentrations of isoflavones and thiols as determined by HPLC.

a<p>Isoflavone metabolites measured by HPLC/UV.</p>b<p>Thiol metabolites measured by HPLC/FD.</p><p>Oc: occurrence;</p><p>NA: not available.</p

Typical gas chromatogram of volatile organic compounds (VOC) from a pooled human urine sample.

<p>Numbers indicate the following metabolites: 1∶3-methyl sulfolane; 2∶3-hexanone; 3∶2-pentanone; 4∶1-hydroxy-2-pentanone; 5: allyl methylsulphide; 6: dimethyl disulfide; 7∶4-heptanone; 8∶1-methylcyclohexanol; 9; 2-hexanone; 10∶3,4-dimethylthiophene; 11: diallyl sulphide; 12∶5-methyl-2-hexanone; 13∶1,3-dithio cyclohexane; 14: dimethyl trisulfide; 15: phenol; 16: o-cymene; 17: p-cymene; 18: m-cymene; 19∶1,4-cineol; 20: p-cresol; 21: linalool oxide; 22: iso-menthol; 23: Alpha-p-dimethylstyrene; 24: L-menthol; 25: undecane; 26: ledene oxide (II); 27: salicylic acid methyl ester; 28: Beta-carvone; 29: piperitone; 30: o-thymol; 31: Beta-cyclocitrol; 32∶4,7-dimethyl-benzofuran; 33: cuminal: 34∶2,6,10,10 Tetramethyl-oxa-spiro-4,5-dec-6-ene; 35∶4-(2,6,6-trimethyl-1-cyclohexen-1-yl)-2-butanone; 36∶1,2,3,4-tetrahydro-1,1,6-trimethyl naphthalene; 37: Alpha-cedrene; 38∶1,2,3,4-tetrahydro-1,5,7-trimethylnapthalene; 39∶1,2-diydro-1,1,6-trimethyl-napthalene; 40: Beta-guaiene; 41: Beta-damascenone; 42∶2,5-cyclohexadiene-1,4-dione-2,6-di-tert-butyl; 43: himachalene; 44∶4-(2,6,6-trimethylcyclohexa-1,3-dienyl)-but-3-en-2-one: 45∶1-(2,6,6-trimethyl-1-cyclohexen-1-yl)-1-penten-3-one; 46∶2,4-Bis (1,1-dimethylethyl)-phenol; 47∶1-(2,3,6-trimethyl phenyl)-3-buten-2-one; 48: L-calamenene; 49: Beta-vatirenene; 50∶1,6,7-trimethylnaphthalene; 51: azulol; 52∶3,3,5,6-tetramethyl-1-indanone.</p

Historic data on metabolite characterization of human urine by different platforms.

<p>Historic data on metabolite characterization of human urine by different platforms.</p

Compound names, HMDB identification numbers, unique masses, mean mass spectral match quality, retention times, and NIST retention indices for volatile compounds in urine analyzed by HS-SPME-GC/MS.

<p>Compound names, HMDB identification numbers, unique masses, mean mass spectral match quality, retention times, and NIST retention indices for volatile compounds in urine analyzed by HS-SPME-GC/MS.</p

Typical 500 MHz ¹H-NMR spectra of urine from human urine.

<p>Numbers indicates the following metabolites: 1: creatinine; 2: citric acid; 3: glycine; 4: formic acid; 5: methanol; 6: guanidoacetic acid; 7: acetic acid; 8: L-cysteine; 9: glycolic acid; 10: creatine; 11: isocitric acid; 12: hippuric acid; 13: L-glutamine; 14: L-alanine; 15: L-lysine; 16: gluconic acid; 17∶2- hydroxyglutaric acid; 18: D-glucose; 19: indoxyl sulfate; 20: trimethyl-N-oxide; 21: ethanolamine; 22: L-lactic acid; 23: taurine; 24: L-threonine; 25: dimethylamine; 26: pyroglutamic acid; 27: trigonelline; 28: sucrose; 29: trimethylamine; 30: mannitol; 31: L-serine; 32: acetone; 33: L-cystine; 34: adipic acid; 35: L-histidine; 36: L-tyrosine; 37: imidazole; 38: mandelic acid; 39: dimethylglycine; 40: Cis-aconitic acid; 41: urea; 42∶3-(3-hydroxyphenyl)-3-hydroxypropanoic acid (HPHPA); 43: phenol; 45: isobutyric acid; 46: methylsuccinic acid; 47∶3-aminoisobutyric acid; 48: L-fucose; 49: N-acetylaspartic acid; 50: N-acetylneuraminic acid; 51: acetoacetic acid; 52: Alpha-aminoadipic acid; 53: methylguanidine; 54: phenylacetylglutamine.</p

Typical GC-MS total ion chromatogram of organic acids extracted from human urine.

<p>Numbers indicate the following metabolites (quantified compounds): 1: pyruvic acid; 2: L-lactic acid; 3: alpha-hydroxyisobutyric acid; 4: glycolic acid; 5: levulinic acid; 6∶3-hydroxyisovaleric acid; 7∶2-hydroxy-2-methylbutyric acid; 8: hydroxypropionic acid; 9∶2-methyl-3-hydroxybutyric acid; 10: malonic acid; 11∶3-hydroxyisovaleric acid; 12: methylmalonic acid; 13∶2-ethylhydracrylic acid; 14: benzoic acid; 15: phosphoric acid; 16: ethylmalonic acid; 17: succinic acid; 18: methylsuccinic acid; 19∶4-deoxythreonic acid; 20∶5-hydroxyhexanoic acid; 21: citraconic acid; 22: glutaric acid; 23: m-chlorobenzoic acid; 24; 3,4-dihydroxybutanoic acid; 25∶3-methylglutaconic acid; 26: adipic acid; 27: pyroglutamic acid; 28∶3-methyladipic acid; 29: sumiki’s acid; 30: o-hydroxyphenylacetic acid; 31: oxoglutaric acid; 32: pimelic acid; 33∶3-hydroxymethylglutaric acid; 34∶3-hydroxyphenylacetic acid; 35∶4-hydroxybenzoic acid; 36∶2-furoylglycine; 37: suberic acid; 38: quinolinic acid; 39: Cis/Trans-aconitic acid; 40: homovanillic acid; 41: azelaic acid; 42: hippuric acid; 43∶3,4-dihydroxybenzeneacetic acid; 44∶3-(3-hydroxyphenyl)-3-hydroxypropanoic acid (HPHPA); 45: vanillylmandelic acid; 46∶4-hydroxyphenyllactic acid; 47: indoleacetic acid; 48: palmitic acid; 49: kynurenic acid; 50∶3-hydroxyhippuric acid; 51∶3-hydroxysebacic acid; 52: Trans-ferulic acid; 53∶5-hydroxyindoleacetic acid; 54: stearic acid.</p

Chemical superclasses in the urine metabolome database.

<p>Chemical superclasses in the urine metabolome database.</p