Auxiliary Material: comp_gen_csf_4
Spectrum with Fit
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| HMDB ID | Compound Name | Bayesil (µM) | Expert (µM) | Truth (µM) |
|---|---|---|---|---|
| HMDB00177 | L-Histidine | 590.5 | 472.7 | 638.5 |
| HMDB00696 | L-Methionine | 0.0 | 0.0 | 0.0 |
| HMDB00267 | Pyroglutamic acid | 541.6 | 1020.7 | 635.2 |
| HMDB00754 | 3-Hydroxyisovaleric acid | 0.0 | 0.0 | 0.0 |
| HMDB00223 | Oxalacetic acid | 1688.7 | 1769.8 | 778.0 |
| HMDB00243 | Pyruvic acid | 715.5 | 704.1 | 1562.1 |
| HMDB00087 | Dimethylamine | 47.8 | 0.0 | 36.3 |
| HMDB00169 | Mannose | 1329.5 | 757.2 | 677.4 |
| HMDB00182 | L-Lysine | 758.1 | 1074.9 | 726.2 |
| HMDB00562 | Creatinine | 747.7 | 753.9 | 742.8 |
| HMDB00187 | L-Serine | 1361.5 | 1608.2 | 1348.6 |
| HMDB00044 | Ascorbic acid | 185.6 | 513.4 | 200.0 |
| HMDB00161 | L-Alanine | 207.1 | 229.9 | 200.0 |
| HMDB00167 | L-Threonine | 390.9 | 789.3 | 325.9 |
| HMDB00042 | Acetic acid | 843.2 | 801.4 | 850.0 |
| - | DSS | 1000.1 | 1000.1 | 1000.1 |
| HMDB00064 | Creatine | 870.5 | 870.6 | 876.6 |
| HMDB00060 | Acetoacetic acid | 357.9 | 363.4 | 341.9 |
| HMDB00142 | Formic acid | 424.1 | 438.6 | 430.1 |
| HMDB00008 | 2-Hydroxybutyrate | 1139.3 | 1048.8 | 1129.7 |
| HMDB00023 | 3-Hydroxyisobutyric acid | 13.1 | 0.0 | 0.0 |
| HMDB00407 | 2-Hydroxyisovaleric acid | 137.3 | 0.0 | 136.5 |
| HMDB00148 | L-Glutamic acid | 387.3 | 490.9 | 200.0 |
| HMDB00208 | 2-Oxoglutaric acid | 63.1 | 0.0 | 36.7 |
| HMDB00097 | Choline | 88.0 | 95.8 | 86.1 |
| HMDB04983 | Dimethyl sulfone | 24.9 | 50.1 | 27.2 |
| HMDB00687 | L-Leucine | 382.3 | 415.9 | 371.9 |
| HMDB00863 | Isopropanol | 297.2 | 0.0 | 0.0 |
| HMDB00094 | Citric acid | 2069.2 | 1699.2 | 2056.6 |
| HMDB01659 | Acetone | 439.7 | 450.0 | 430.3 |
| HMDB00254 | Succinic acid | 130.4 | 154.7 | 141.7 |
| HMDB00929 | L-Tryptophan | 105.1 | 0.0 | 129.9 |
| HMDB00211 | Myoinositol | 2222.2 | 1963.4 | 2019.6 |
| HMDB00190 | L-Lactic acid | 26678.4 | 26867.5 | 26822.7 |
| HMDB00883 | L-Valine | 198.4 | 243.1 | 196.1 |
| HMDB02712 | 1,5-Anhydrosorbitol | 1258.1 | 1413.1 | 1061.4 |
| HMDB01881 | Propylene glycol | 2826.3 | 3230.6 | 3287.7 |
| HMDB00660 | Fructose | 1213.2 | 1689.2 | 1062.0 |
| HMDB00641 | L-Glutamine | 7888.1 | 7227.9 | 7829.2 |
| HMDB00172 | L-Isoleucine | 160.0 | 196.7 | 154.4 |
| HMDB00122 | Glucose | 60747.4 | 61596.3 | 60543.5 |
| HMDB00131 | Glycerol | 982.2 | 1101.1 | 1077.8 |
| HMDB01875 | Methanol | 1484.2 | 1499.6 | 1455.0 |
| HMDB00019 | Alpha-ketoisovaleric acid | 68.4 | 44.7 | 60.9 |
| HMDB00357 | 3-Hydroxybutyric acid | 565.3 | 519.9 | 557.1 |
| HMDB00292 | Xanthine | 270.2 | 799.3 | 266.5 |
| HMDB00294 | Urea | 0.0 | 0.0 | 0.0 |
| HMDB00158 | L-Tyrosine | 445.4 | 468.1 | 461.8 |
| HMDB00159 | L-Phenylalanine | 104.6 | 177.1 | 140.5 |