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Citation Information
Lung Cancer. 2011 Nov;74(2):284-92. doi: 10.1016/j.lungcan.2011.02.008. Epub 2011 Mar 15.
A metabolomic approach to lung cancer.
Hori S, Nishiumi S, Kobayashi K, Shinohara M, Hatakeyama Y, Kotani Y, Hatano N, Maniwa Y, Nishio W, Bamba T, Fukusaki E, Azuma T, Takenawa T, Nishimura Y, Yoshida M.
Analytical methods | |||||
|---|---|---|---|---|---|
| Comparative study | #1 | #2 | #3 | #4 | |
| Chromatography | GC | GC | GC | GC | |
| Ion source | – | – | – | – | |
| Positive/Negative mode | – | – | – | – | |
| Mass analyzer | – | – | – | – | |
| Identification level | – | – | – | – | |
Sample information | |||||
|---|---|---|---|---|---|
| Comparative study | #1 | #2 | #3 | #4 | |
| Country | Japan | Japan | Japan | Japan | |
| Specimen | serum | serum | serum | tissue | |
| Marker function | diagnosis | diagnosis | diagnosis | diagnosis | |
| Participants(Case) | Cancer type | adenocarcinoma, squamous cell carcinoma, SCLC | adenocarcinoma, squamous cell carcinoma, SCLC | adenocarcinoma, squamous cell carcinoma, SCLC | adenocarcinoma, squamous cell carcinoma, SCLC |
| Stage | I, II, III, IV | I, II | III, IV | – | |
| Number | 33 | 11 | 22 | 7 | |
| Gender (M,F) | 26, 7 | – | – | 6, 1 | |
| Mean age (range) (M,F) | median: 65 (55-81) | – | – | median: 61 (53-82) | |
| Smoking status | smoker, non-smoker, unknown | – | – | smoker, non-smoker | |
| Participants(Control) | Type | healthy | healthy | healthy | tumor vs. adjacent normal tissue |
| Number | 29 | 29 | 29 | 7 | |
| Gender (M,F) | 23, 6 | 23, 6 | 23, 6 | 6, 1 | |
| Mean age (range) (M,F) | median: 64 (34-78) | median: 64 (34-78) | median: 64 (34-78) | median: 61 (53-82) | |
| Smoking status | smoker, non-smoker, unknown | smoker, non-smoker, unknown | smoker, non-smoker, unknown | smoker, non-smoker | |
Data processing and metabolite identification | |
|---|---|
| Data processing software | Shimadzu GCMSsolution software |
| Database search | commercially available GC/MS Metabolite Mass Spectral Database (Shimadzu Co.), NIST Mass Spectral Library (NIST 08) |
Statistical analysis | |
|---|---|
| Differential analysis method | student’s t-test, PLS-DA |
| Classification method | – |
| Survival analysis method | – |
Lung cancer-related metabolites identified in the paper
| Metabolite | Author-emphasized biomarkers | Mean concentration (case) | Mean concentration (control) | Fold change (case/control) | P-value | FDR | VIP |
|---|---|---|---|---|---|---|---|
| L-tryptophan | – | – | – | 4.43 | 0.02 | – | – |
| L-cysteine | – | – | – | 3.26 | 0.02 | – | – |
| asparagine | – | – | – | 3.05 | 0.09 | – | – |
| 4-hydroxyphenyllactic acid | – | – | – | 2.95 | 4.00e-03 | – | – |
| uric acid | V | – | – | 2.84 | 7.00e-04 | – | – |
| D-ribose | – | – | – | 2.66 | 5.00e-03 | – | – |
| L-glutamine | – | – | – | 2.54 | 0.02 | – | – |
| L-tyrosine | – | – | – | 2.43 | 0.01 | – | – |
| 3-hydroxybutyric acid | V | – | – | 2.41 | 3.80e-03 | – | – |
| α-aminoadipic acid | – | – | – | 2.36 | 1.00e-02 | – | – |
| uric acid | V | – | – | 2.33 | 7.00e-04 | – | – |
| aminomalonic acid | – | – | – | 2.32 | 0.01 | – | – |
| N-acetyl glucosamine | – | – | – | 2.31 | 0.06 | – | – |
| L-glutamic acid | V | – | – | 2.31 | 3.00e-03 | – | – |
| 2-hydroxyglutaric acid | – | – | – | 2.29 | 2.00e-03 | – | – |
| D-glucose | – | – | – | 2.23 | 0.06 | – | – |
| L-phenylalanine | – | – | – | 2.21 | 0.02 | – | – |
| 3-hydroxybutyric acid | V | – | – | 2.20 | 2.90e-03 | – | – |
| 9h-purine | – | – | – | 2.18 | 5.00e-03 | – | – |
| 4-hydroxyphenylacetic acid | – | – | – | 2.10 | 0.02 | – | – |
| 3-hydroxybutyric acid | V | – | – | 2.09 | 0.10 | – | – |
| uric acid | V | – | – | 2.08 | 0.18 | – | – |
| L-isoleucine | – | – | – | 2.07 | 7.00e-03 | – | – |
| 5-oxoproline | V | – | – | 2.06 | 5.00e-03 | – | – |
| methionine | V | – | – | 2.05 | 0.01 | – | – |
| guanine | – | – | – | 2.02 | 0.01 | – | – |
| L-proline | V | – | – | 2.02 | 8.00e-03 | – | – |
| N-acetylaspartic acid | – | – | – | 2.01 | 9.00e-03 | – | – |
| thiodiglycolic acid | – | – | – | 1.97 | 9.00e-03 | – | – |
| inosine | – | – | – | 1.97 | 1.00e-03 | – | – |
| pyrimidine | – | – | – | 1.92 | 7.00e-03 | – | – |
| L-threonine | – | – | – | 1.89 | 0.02 | – | – |
| L-valine | – | – | – | 1.88 | 0.02 | – | – |
| uracil | – | – | – | 1.86 | 0.01 | – | – |
| fumaric acid | V | – | – | 1.86 | 2.00e-03 | – | – |
| glyoxylic acid | – | – | – | 1.85 | 0.06 | – | – |
| fumaric acid | V | – | – | 1.84 | 1.00e-04 | – | – |
| succinic acid | – | – | – | 1.84 | 6.00e-03 | – | – |
| malic acid | V | – | – | 1.84 | 3.00e-04 | – | – |
| butanoic acid | – | – | – | 1.82 | 0.04 | – | – |
| L-serine | – | – | – | 1.82 | 0.03 | – | – |
| glycine | V | – | – | 1.77 | 6.00e-03 | – | – |
| fumaric acid | V | – | – | 1.76 | 1.00e-04 | – | – |
| octanoic acid | V | – | – | 1.74 | 1.00e-04 | – | – |
| L-leucine | – | – | – | 1.74 | 0.02 | – | – |
| D-gluconic acid | – | – | – | 1.73 | 5.00e-03 | – | – |
| L-alanine | – | – | – | 1.70 | 7.00e-03 | – | – |
| adenosine | – | – | – | 1.69 | 0.04 | – | – |
| 4-hydroxyproline | V | – | – | 1.68 | 0.06 | – | – |
| uric acid | V | – | – | 1.67 | 0.09 | – | – |
| 2-hydroxybutyric acid | – | – | – | 1.64 | 0.02 | – | – |
| 2-hydroxyisovaleric acid | V | – | – | 1.62 | 0.02 | – | – |
| fumaric acid | V | – | – | 1.61 | 1.00e-04 | – | – |
| ethanimidic acid | – | – | – | 1.60 | 7.00e-03 | – | – |
| DL-ornithine | – | – | – | 1.59 | 0.04 | – | – |
| aspartic acid | V | – | – | 1.59 | 0.02 | – | – |
| octanoic acid | V | – | – | 1.58 | 1.00e-04 | – | – |
| lactic acid | V | – | – | 1.56 | 1.00e-04 | – | – |
| malonic acid | – | – | – | 1.54 | 0.05 | – | – |
| lactic acid | V | – | – | 1.51 | 1.00e-04 | – | – |
| aconitic acid | V | – | – | 1.49 | 0.08 | – | – |
| benzoic acid | V | – | – | 1.48 | 1.00e-04 | – | – |
| 3-hydroxybutyric acid | V | – | – | 1.48 | 0.42 | – | – |
| 4-hydroxyphenyllactic acid | – | – | – | 1.48 | 0.04 | – | – |
| 3-hydroxyisobutyric acid | – | – | – | 1.47 | 0.43 | – | – |
| 2-hydroxyisovaleric acid | V | – | – | 1.47 | 9.10e-03 | – | – |
| malic acid | V | – | – | 1.43 | 0.03 | – | – |
| 4-hydroxyproline | V | – | – | 1.43 | 0.03 | – | – |
| L-glycine | V | – | – | 1.42 | 0.34 | – | – |
| L-lysine | – | – | – | 1.42 | 0.10 | – | – |
| lactic acid | V | – | – | 1.42 | 1.00e-03 | – | – |
| oxalic acid | – | – | – | 1.41 | 0.05 | – | – |
| L-proline | V | – | – | 1.41 | 4.20e-03 | – | – |
| glycerol | – | – | – | 1.40 | 0.07 | – | – |
| L-glycine | V | – | – | 1.40 | 0.01 | – | – |
| 2-hydroxyisovaleric acid | V | – | – | 1.40 | 0.11 | – | – |
| malic acid | V | – | – | 1.40 | 2.00e-04 | – | – |
| 2-hydroxyisobutyric acid | V | – | – | 1.39 | 1.00e-04 | – | – |
| benzoic acid | V | – | – | 1.39 | 1.00e-04 | – | – |
| palmitoleic acid | V | – | – | 1.35 | 0.38 | – | – |
| L-proline | V | – | – | 1.35 | 0.10 | – | – |
| 2-hydroxyisobutyric acid | V | – | – | 1.35 | 1.00e-04 | – | – |
| malic acid | V | – | – | 1.35 | 3.60e-03 | – | – |
| palmitoleic acid | V | – | – | 1.34 | 0.23 | – | – |
| L-proline | V | – | – | 1.34 | 1.50e-03 | – | – |
| glycolic acid | – | – | – | 1.33 | 0.01 | – | – |
| palmitoleic acid | V | – | – | 1.33 | 0.30 | – | – |
| 4-hydroxyproline | V | – | – | 1.31 | 0.41 | – | – |
| malonic acid | – | – | – | 1.31 | 3.60e-03 | – | – |
| glucuronic lactone | – | – | – | 1.29 | 0.10 | – | – |
| L-glycine | V | – | – | 1.29 | 0.05 | – | – |
| 2-hydroxyisobutyric acid | V | – | – | 1.29 | 1.20e-03 | – | – |
| L-isoleucine | – | – | – | 1.28 | 0.02 | – | – |
| L-threonine | – | – | – | 1.27 | 0.05 | – | – |
| glyoxylic acid | – | – | – | 1.27 | 0.16 | – | – |
| malonic acid | – | – | – | 1.27 | 0.07 | – | – |
| L-isoleucine | – | – | – | 1.26 | 4.20e-03 | – | – |
| L-isoleucine | – | – | – | 1.25 | 0.07 | – | – |
| sarcosine | V | – | – | 1.24 | 1.00e-04 | – | – |
| L-methionine | V | – | – | 1.24 | 0.21 | – | – |
| 3-hydroxyisobutyric acid | – | – | – | 1.24 | 0.17 | – | – |
| L-threonine | – | – | – | 1.24 | 0.04 | – | – |
| 4-hydroxyphenyllactic acid | – | – | – | 1.23 | 0.40 | – | – |
| octanoic acid | V | – | – | 1.23 | 0.04 | – | – |
| lactic acid | V | – | – | 1.22 | 0.02 | – | – |
| malonic acid | – | – | – | 1.22 | 0.01 | – | – |
| α-amino butyric acid | – | – | – | 1.22 | 0.14 | – | – |
| 2-hydroxyisobutyric acid | V | – | – | 1.21 | 0.06 | – | – |
| benzoic acid | V | – | – | 1.21 | 0.01 | – | – |
| propanoic acid | – | – | – | 1.20 | 4.00e-03 | – | – |
| maleic acid | – | – | – | 1.20 | 0.16 | – | – |
| 3-hydroxyisobutyric acid | – | – | – | 1.20 | 0.10 | – | – |
| glyoxylic acid | – | – | – | 1.19 | 0.19 | – | – |
| glucuronic lactone | – | – | – | 1.19 | 0.15 | – | – |
| 3-hydroxyisobutyric acid | – | – | – | 1.18 | 0.38 | – | – |
| phosphoric acid | V | – | – | 1.18 | 1.00e-03 | – | – |
| oxalic acid | – | – | – | 1.18 | 0.25 | – | – |
| aconitic acid | V | – | – | 1.17 | 0.33 | – | – |
| L-methionine | V | – | – | 1.17 | 0.21 | – | – |
| sarcosine | V | – | – | 1.17 | 2.70e-03 | – | – |
| 2-propyl-glutaric acid | V | – | – | 1.16 | 0.02 | – | – |
| 2-hexenedioic acid | V | – | – | 1.16 | 8.00e-04 | – | – |
| L-threonine | – | – | – | 1.16 | 0.25 | – | – |
| glyoxylic acid | – | – | – | 1.15 | 0.62 | – | – |
| glucuronic lactone | – | – | – | 1.14 | 0.69 | – | – |
| L-methionine | V | – | – | 1.13 | 0.68 | – | – |
| L-alanine | – | – | – | 1.13 | 0.23 | – | – |
| maleic acid | – | – | – | 1.13 | 0.20 | – | – |
| 2-propyl-glutaric acid | V | – | – | 1.13 | 0.02 | – | – |
| indol-3-acetic acid | – | – | – | 1.12 | 0.43 | – | – |
| 3-hydroxypropionic acid | – | – | – | 1.11 | 0.80 | – | – |
| 3-hydroxypropionic acid | – | – | – | 1.11 | 0.38 | – | – |
| 2-hexenedioic acid | V | – | – | 1.11 | 0.02 | – | – |
| α-amino butyric acid | – | – | – | 1.10 | 0.36 | – | – |
| pyruvic acid | V | – | – | 1.10 | 0.27 | – | – |
| maleic acid | – | – | – | 1.09 | 0.77 | – | – |
| isovalerylglycine | V | – | – | 1.09 | 0.15 | – | – |
| citric acid | – | – | – | 1.09 | 0.48 | – | – |
| glucuronic lactone | – | – | – | 1.09 | 0.41 | – | – |
| 2-propyl-glutaric acid | V | – | – | 1.09 | 0.10 | – | – |
| pyruvic acid | V | – | – | 1.08 | 0.46 | – | – |
| decanoic acid | – | – | – | 1.08 | 0.24 | – | – |
| L-glycine | V | – | – | 1.08 | 0.65 | – | – |
| 3-hydroxypropionic acid | – | – | – | 1.08 | 0.37 | – | – |
| L-alanine | – | – | – | 1.08 | 0.32 | – | – |
| pyruvic acid | V | – | – | 1.08 | 0.18 | – | – |
| L-alanine | – | – | – | 1.07 | 0.79 | – | – |
| stearic acid | – | – | – | 1.07 | 0.03 | – | – |
| oxalic acid | – | – | – | 1.07 | 0.59 | – | – |
| 7-hydroxyoctanoic acid | – | – | – | 1.07 | 0.37 | – | – |
| isovalerylglycine | V | – | – | 1.07 | 0.22 | – | – |
| 3-hydroxypropionic acid | – | – | – | 1.06 | 0.80 | – | – |
| L-phenylalanine | V | – | – | 1.06 | 0.70 | – | – |
| L-valine | – | – | – | 1.06 | 0.58 | – | – |
| glucuronic lactone | – | – | – | 1.06 | 0.51 | – | – |
| glucuronic lactone | – | – | – | 1.05 | 0.83 | – | – |
| L-leucine | – | – | – | 1.05 | 0.67 | – | – |
| L-valine | – | – | – | 1.05 | 0.55 | – | – |
| glyceric acid | V | – | – | 1.04 | 0.89 | – | – |
| L-valine | – | – | – | 1.04 | 0.81 | – | – |
| α-amino butyric acid | – | – | – | 1.04 | 0.79 | – | – |
| L-leucine | – | – | – | 1.04 | 0.71 | – | – |
| L-leucine | – | – | – | 1.03 | 0.93 | – | – |
| isovalerylglycine | V | – | – | 1.03 | 0.71 | – | – |
| urea | – | – | – | 1.02 | 0.95 | – | – |
| oxalic acid | – | – | – | 1.02 | 0.76 | – | – |
| stearic acid | – | – | – | 1.02 | 0.49 | – | – |
| aconitic acid | V | – | – | 1.02 | 0.47 | – | – |
| isocitric acid | – | – | – | 1.02 | 0.90 | – | – |
| sarcosine | V | – | – | 1.02 | 0.87 | – | – |
| isocitric acid | – | – | – | 1.02 | 0.37 | – | – |
| citric acid | – | – | – | 1.01 | 0.98 | – | – |
| 2-hexenedioic acid | V | – | – | 1.01 | 0.97 | – | – |
| decanoic acid | – | – | – | 1.01 | 0.95 | – | – |
| 7-hydroxyoctanoic acid | – | – | – | 1.01 | 0.95 | – | – |
| urea | – | – | – | 1.00 | 0.92 | – | – |
| ethylmalonic acid | – | – | – | 1.00 | 0.95 | – | – |
| 2-hydroxybutyric acid | – | – | – | 1.00 | 0.91 | – | – |
| margaric acid | – | – | – | 0.99 | 0.92 | – | – |
| ethylmalonic acid | – | – | – | 0.99 | 0.88 | – | – |
| ethylmalonic acid | – | – | – | 0.99 | 0.88 | – | – |
| urea | – | – | – | 0.99 | 0.55 | – | – |
| stearic acid | – | – | – | 0.99 | 0.54 | – | – |
| 7-hydroxyoctanoic acid | – | – | – | 0.98 | 0.47 | – | – |
| glycolic acid | – | – | – | 0.98 | 0.85 | – | – |
| urea | – | – | – | 0.98 | 0.37 | – | – |
| pyruvic acid | V | – | – | 0.97 | 0.84 | – | – |
| palmitic acid | – | – | – | 0.97 | 0.54 | – | – |
| isocitric acid | – | – | – | 0.97 | 0.46 | – | – |
| citric acid | – | – | – | 0.97 | 0.44 | – | – |
| margaric acid | – | – | – | 0.97 | 0.49 | – | – |
| 2-hydroxybutyric acid | – | – | – | 0.96 | 0.61 | – | – |
| 2-hydroxybutyric acid | – | – | – | 0.95 | 0.53 | – | – |
| glycolic acid | – | – | – | 0.95 | 0.51 | – | – |
| margaric acid | – | – | – | 0.95 | 0.37 | – | – |
| succinic acid | – | – | – | 0.94 | 0.59 | – | – |
| glycolic acid | – | – | – | 0.94 | 0.47 | – | – |
| L-phenylalanine | V | – | – | 0.93 | 0.37 | – | – |
| stearic acid | – | – | – | 0.93 | 0.12 | – | – |
| succinic acid | – | – | – | 0.92 | 0.13 | – | – |
| L-serine | – | – | – | 0.91 | 0.33 | – | – |
| indol-3-acetic acid | – | – | – | 0.91 | 0.30 | – | – |
| glucuronic lactone | – | – | – | 0.90 | 0.74 | – | – |
| palmitic acid | – | – | – | 0.90 | 0.21 | – | – |
| L-serine | – | – | – | 0.90 | 0.13 | – | – |
| myristic acid | – | – | – | 0.89 | 0.34 | – | – |
| L-serine | – | – | – | 0.89 | 0.25 | – | – |
| 5-oxoproline | V | – | – | 0.89 | 0.11 | – | – |
| palmitic acid | – | – | – | 0.89 | 0.07 | – | – |
| palmitic acid | – | – | – | 0.88 | 0.16 | – | – |
| decanoic acid | – | – | – | 0.88 | 0.25 | – | – |
| myristic acid | – | – | – | 0.88 | 0.09 | – | – |
| succinic acid | – | – | – | 0.88 | 0.08 | – | – |
| phosphoric acid | V | – | – | 0.87 | 0.11 | – | – |
| phosphoric acid | V | – | – | 0.87 | 0.01 | – | – |
| L-phenylalanine | V | – | – | 0.86 | 0.09 | – | – |
| myristic acid | – | – | – | 0.86 | 0.18 | – | – |
| phosphoric acid | V | – | – | 0.86 | 0.07 | – | – |
| 5-oxoproline | V | – | – | 0.85 | 1.90e-03 | – | – |
| 2-ketoglutaric acid | – | – | – | 0.84 | 0.32 | – | – |
| lauric acid | – | – | – | 0.83 | 0.51 | – | – |
| 5-oxoproline | V | – | – | 0.83 | 6.20e-03 | – | – |
| L-glutamic acid | V | – | – | 0.83 | 0.37 | – | – |
| 2-hydroxyphenylacetic acid | – | – | – | 0.80 | 0.06 | – | – |
| indol-3-acetic acid | – | – | – | 0.80 | 0.01 | – | – |
| glycerol | – | – | – | 0.79 | 0.21 | – | – |
| lauric acid | – | – | – | 0.77 | 0.04 | – | – |
| glycerol | – | – | – | 0.77 | 0.03 | – | – |
| glycerol | – | – | – | 0.74 | 0.09 | – | – |
| 4-hydroxyphenyllactic acid | – | – | – | 0.73 | 0.10 | – | – |
| L-glutamic acid | V | – | – | 0.72 | 0.03 | – | – |
| myristic acid | – | – | – | 0.69 | 0.02 | – | – |
| aspartic acid | V | – | – | 0.68 | 0.05 | – | – |
| citric acid | – | – | – | 0.67 | 0.13 | – | – |
| isocitric acid | – | – | – | 0.67 | 0.12 | – | – |
| L-glutamic acid | V | – | – | 0.67 | 0.03 | – | – |
| aspartic acid | V | – | – | 0.65 | 3.00e-04 | – | – |
| lauric acid | – | – | – | 0.64 | 8.90e-03 | – | – |
| sarcosine | V | – | – | 0.62 | 0.37 | – | – |
| aspartic acid | V | – | – | 0.58 | 3.20e-03 | – | – |
| glyceric acid | V | – | – | 0.57 | 2.50e-03 | – | – |
| glyceric acid | V | – | – | 0.47 | 1.00e-04 | – | – |
| glyceric acid | V | – | – | 0.42 | 1.00e-04 | – | – |
| lauric acid | – | – | – | 0.39 | 1.00e-03 | – | – |
| margaric acid | – | – | – | 0.22 | 0.34 | – | – |
| Metabolite | Author-emphasized biomarkers | Cutoff value | AUROC (95%CI) | Sensitivity (%) | Specificity (%) | Accuracy (%) |
|---|---|---|---|---|---|---|
| L-tryptophan | – | – | – | – | – | – |
| L-cysteine | – | – | – | – | – | – |
| asparagine | – | – | – | – | – | – |
| 4-hydroxyphenyllactic acid | – | – | – | – | – | – |
| uric acid | V | – | – | – | – | – |
| D-ribose | – | – | – | – | – | – |
| L-glutamine | – | – | – | – | – | – |
| L-tyrosine | – | – | – | – | – | – |
| 3-hydroxybutyric acid | V | – | – | – | – | – |
| α-aminoadipic acid | – | – | – | – | – | – |
| uric acid | V | – | – | – | – | – |
| aminomalonic acid | – | – | – | – | – | – |
| N-acetyl glucosamine | – | – | – | – | – | – |
| L-glutamic acid | V | – | – | – | – | – |
| 2-hydroxyglutaric acid | – | – | – | – | – | – |
| D-glucose | – | – | – | – | – | – |
| L-phenylalanine | – | – | – | – | – | – |
| 3-hydroxybutyric acid | V | – | – | – | – | – |
| 9h-purine | – | – | – | – | – | – |
| 4-hydroxyphenylacetic acid | – | – | – | – | – | – |
| 3-hydroxybutyric acid | V | – | – | – | – | – |
| uric acid | V | – | – | – | – | – |
| L-isoleucine | – | – | – | – | – | – |
| 5-oxoproline | V | – | – | – | – | – |
| methionine | V | – | – | – | – | – |
| guanine | – | – | – | – | – | – |
| L-proline | V | – | – | – | – | – |
| N-acetylaspartic acid | – | – | – | – | – | – |
| thiodiglycolic acid | – | – | – | – | – | – |
| inosine | – | – | – | – | – | – |
| pyrimidine | – | – | – | – | – | – |
| L-threonine | – | – | – | – | – | – |
| L-valine | – | – | – | – | – | – |
| uracil | – | – | – | – | – | – |
| fumaric acid | V | – | – | – | – | – |
| glyoxylic acid | – | – | – | – | – | – |
| fumaric acid | V | – | – | – | – | – |
| succinic acid | – | – | – | – | – | – |
| malic acid | V | – | – | – | – | – |
| butanoic acid | – | – | – | – | – | – |
| L-serine | – | – | – | – | – | – |
| glycine | V | – | – | – | – | – |
| fumaric acid | V | – | – | – | – | – |
| octanoic acid | V | – | – | – | – | – |
| L-leucine | – | – | – | – | – | – |
| D-gluconic acid | – | – | – | – | – | – |
| L-alanine | – | – | – | – | – | – |
| adenosine | – | – | – | – | – | – |
| 4-hydroxyproline | V | – | – | – | – | – |
| uric acid | V | – | – | – | – | – |
| 2-hydroxybutyric acid | – | – | – | – | – | – |
| 2-hydroxyisovaleric acid | V | – | – | – | – | – |
| fumaric acid | V | – | – | – | – | – |
| ethanimidic acid | – | – | – | – | – | – |
| DL-ornithine | – | – | – | – | – | – |
| aspartic acid | V | – | – | – | – | – |
| octanoic acid | V | – | – | – | – | – |
| lactic acid | V | – | – | – | – | – |
| malonic acid | – | – | – | – | – | – |
| lactic acid | V | – | – | – | – | – |
| aconitic acid | V | – | – | – | – | – |
| benzoic acid | V | – | – | – | – | – |
| 3-hydroxybutyric acid | V | – | – | – | – | – |
| 4-hydroxyphenyllactic acid | – | – | – | – | – | – |
| 3-hydroxyisobutyric acid | – | – | – | – | – | – |
| 2-hydroxyisovaleric acid | V | – | – | – | – | – |
| malic acid | V | – | – | – | – | – |
| 4-hydroxyproline | V | – | – | – | – | – |
| L-glycine | V | – | – | – | – | – |
| L-lysine | – | – | – | – | – | – |
| lactic acid | V | – | – | – | – | – |
| oxalic acid | – | – | – | – | – | – |
| L-proline | V | – | – | – | – | – |
| glycerol | – | – | – | – | – | – |
| L-glycine | V | – | – | – | – | – |
| 2-hydroxyisovaleric acid | V | – | – | – | – | – |
| malic acid | V | – | – | – | – | – |
| 2-hydroxyisobutyric acid | V | – | – | – | – | – |
| benzoic acid | V | – | – | – | – | – |
| palmitoleic acid | V | – | – | – | – | – |
| L-proline | V | – | – | – | – | – |
| 2-hydroxyisobutyric acid | V | – | – | – | – | – |
| malic acid | V | – | – | – | – | – |
| palmitoleic acid | V | – | – | – | – | – |
| L-proline | V | – | – | – | – | – |
| glycolic acid | – | – | – | – | – | – |
| palmitoleic acid | V | – | – | – | – | – |
| 4-hydroxyproline | V | – | – | – | – | – |
| malonic acid | – | – | – | – | – | – |
| glucuronic lactone | – | – | – | – | – | – |
| L-glycine | V | – | – | – | – | – |
| 2-hydroxyisobutyric acid | V | – | – | – | – | – |
| L-isoleucine | – | – | – | – | – | – |
| L-threonine | – | – | – | – | – | – |
| glyoxylic acid | – | – | – | – | – | – |
| malonic acid | – | – | – | – | – | – |
| L-isoleucine | – | – | – | – | – | – |
| L-isoleucine | – | – | – | – | – | – |
| sarcosine | V | – | – | – | – | – |
| L-methionine | V | – | – | – | – | – |
| 3-hydroxyisobutyric acid | – | – | – | – | – | – |
| L-threonine | – | – | – | – | – | – |
| 4-hydroxyphenyllactic acid | – | – | – | – | – | – |
| octanoic acid | V | – | – | – | – | – |
| lactic acid | V | – | – | – | – | – |
| malonic acid | – | – | – | – | – | – |
| α-amino butyric acid | – | – | – | – | – | – |
| 2-hydroxyisobutyric acid | V | – | – | – | – | – |
| benzoic acid | V | – | – | – | – | – |
| propanoic acid | – | – | – | – | – | – |
| maleic acid | – | – | – | – | – | – |
| 3-hydroxyisobutyric acid | – | – | – | – | – | – |
| glyoxylic acid | – | – | – | – | – | – |
| glucuronic lactone | – | – | – | – | – | – |
| 3-hydroxyisobutyric acid | – | – | – | – | – | – |
| phosphoric acid | V | – | – | – | – | – |
| oxalic acid | – | – | – | – | – | – |
| aconitic acid | V | – | – | – | – | – |
| L-methionine | V | – | – | – | – | – |
| sarcosine | V | – | – | – | – | – |
| 2-propyl-glutaric acid | V | – | – | – | – | – |
| 2-hexenedioic acid | V | – | – | – | – | – |
| L-threonine | – | – | – | – | – | – |
| glyoxylic acid | – | – | – | – | – | – |
| glucuronic lactone | – | – | – | – | – | – |
| L-methionine | V | – | – | – | – | – |
| L-alanine | – | – | – | – | – | – |
| maleic acid | – | – | – | – | – | – |
| 2-propyl-glutaric acid | V | – | – | – | – | – |
| indol-3-acetic acid | – | – | – | – | – | – |
| 3-hydroxypropionic acid | – | – | – | – | – | – |
| 3-hydroxypropionic acid | – | – | – | – | – | – |
| 2-hexenedioic acid | V | – | – | – | – | – |
| α-amino butyric acid | – | – | – | – | – | – |
| pyruvic acid | V | – | – | – | – | – |
| maleic acid | – | – | – | – | – | – |
| isovalerylglycine | V | – | – | – | – | – |
| citric acid | – | – | – | – | – | – |
| glucuronic lactone | – | – | – | – | – | – |
| 2-propyl-glutaric acid | V | – | – | – | – | – |
| pyruvic acid | V | – | – | – | – | – |
| decanoic acid | – | – | – | – | – | – |
| L-glycine | V | – | – | – | – | – |
| 3-hydroxypropionic acid | – | – | – | – | – | – |
| L-alanine | – | – | – | – | – | – |
| pyruvic acid | V | – | – | – | – | – |
| L-alanine | – | – | – | – | – | – |
| stearic acid | – | – | – | – | – | – |
| oxalic acid | – | – | – | – | – | – |
| 7-hydroxyoctanoic acid | – | – | – | – | – | – |
| isovalerylglycine | V | – | – | – | – | – |
| 3-hydroxypropionic acid | – | – | – | – | – | – |
| L-phenylalanine | V | – | – | – | – | – |
| L-valine | – | – | – | – | – | – |
| glucuronic lactone | – | – | – | – | – | – |
| glucuronic lactone | – | – | – | – | – | – |
| L-leucine | – | – | – | – | – | – |
| L-valine | – | – | – | – | – | – |
| glyceric acid | V | – | – | – | – | – |
| L-valine | – | – | – | – | – | – |
| α-amino butyric acid | – | – | – | – | – | – |
| L-leucine | – | – | – | – | – | – |
| L-leucine | – | – | – | – | – | – |
| isovalerylglycine | V | – | – | – | – | – |
| urea | – | – | – | – | – | – |
| oxalic acid | – | – | – | – | – | – |
| stearic acid | – | – | – | – | – | – |
| aconitic acid | V | – | – | – | – | – |
| isocitric acid | – | – | – | – | – | – |
| sarcosine | V | – | – | – | – | – |
| isocitric acid | – | – | – | – | – | – |
| citric acid | – | – | – | – | – | – |
| 2-hexenedioic acid | V | – | – | – | – | – |
| decanoic acid | – | – | – | – | – | – |
| 7-hydroxyoctanoic acid | – | – | – | – | – | – |
| urea | – | – | – | – | – | – |
| ethylmalonic acid | – | – | – | – | – | – |
| 2-hydroxybutyric acid | – | – | – | – | – | – |
| margaric acid | – | – | – | – | – | – |
| ethylmalonic acid | – | – | – | – | – | – |
| ethylmalonic acid | – | – | – | – | – | – |
| urea | – | – | – | – | – | – |
| stearic acid | – | – | – | – | – | – |
| 7-hydroxyoctanoic acid | – | – | – | – | – | – |
| glycolic acid | – | – | – | – | – | – |
| urea | – | – | – | – | – | – |
| pyruvic acid | V | – | – | – | – | – |
| palmitic acid | – | – | – | – | – | – |
| isocitric acid | – | – | – | – | – | – |
| citric acid | – | – | – | – | – | – |
| margaric acid | – | – | – | – | – | – |
| 2-hydroxybutyric acid | – | – | – | – | – | – |
| 2-hydroxybutyric acid | – | – | – | – | – | – |
| glycolic acid | – | – | – | – | – | – |
| margaric acid | – | – | – | – | – | – |
| succinic acid | – | – | – | – | – | – |
| glycolic acid | – | – | – | – | – | – |
| L-phenylalanine | V | – | – | – | – | – |
| stearic acid | – | – | – | – | – | – |
| succinic acid | – | – | – | – | – | – |
| L-serine | – | – | – | – | – | – |
| indol-3-acetic acid | – | – | – | – | – | – |
| glucuronic lactone | – | – | – | – | – | – |
| palmitic acid | – | – | – | – | – | – |
| L-serine | – | – | – | – | – | – |
| myristic acid | – | – | – | – | – | – |
| L-serine | – | – | – | – | – | – |
| 5-oxoproline | V | – | – | – | – | – |
| palmitic acid | – | – | – | – | – | – |
| palmitic acid | – | – | – | – | – | – |
| decanoic acid | – | – | – | – | – | – |
| myristic acid | – | – | – | – | – | – |
| succinic acid | – | – | – | – | – | – |
| phosphoric acid | V | – | – | – | – | – |
| phosphoric acid | V | – | – | – | – | – |
| L-phenylalanine | V | – | – | – | – | – |
| myristic acid | – | – | – | – | – | – |
| phosphoric acid | V | – | – | – | – | – |
| 5-oxoproline | V | – | – | – | – | – |
| 2-ketoglutaric acid | – | – | – | – | – | – |
| lauric acid | – | – | – | – | – | – |
| 5-oxoproline | V | – | – | – | – | – |
| L-glutamic acid | V | – | – | – | – | – |
| 2-hydroxyphenylacetic acid | – | – | – | – | – | – |
| indol-3-acetic acid | – | – | – | – | – | – |
| glycerol | – | – | – | – | – | – |
| lauric acid | – | – | – | – | – | – |
| glycerol | – | – | – | – | – | – |
| glycerol | – | – | – | – | – | – |
| 4-hydroxyphenyllactic acid | – | – | – | – | – | – |
| L-glutamic acid | V | – | – | – | – | – |
| myristic acid | – | – | – | – | – | – |
| aspartic acid | V | – | – | – | – | – |
| citric acid | – | – | – | – | – | – |
| isocitric acid | – | – | – | – | – | – |
| L-glutamic acid | V | – | – | – | – | – |
| aspartic acid | V | – | – | – | – | – |
| lauric acid | – | – | – | – | – | – |
| sarcosine | V | – | – | – | – | – |
| aspartic acid | V | – | – | – | – | – |
| glyceric acid | V | – | – | – | – | – |
| glyceric acid | V | – | – | – | – | – |
| glyceric acid | V | – | – | – | – | – |
| lauric acid | – | – | – | – | – | – |
| margaric acid | – | – | – | – | – | – |
Paper graphical summary
