Auxiliary Material: comp_gen_serum_4
Spectrum with Fit
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Quantities
| HMDB ID | Compound Name | Bayesil (µM) | Expert (µM) | Truth (µM) |
|---|---|---|---|---|
| HMDB00177 | L-Histidine | 1669.4 | 1803.8 | 1650.1 |
| HMDB00696 | L-Methionine | 333.4 | 280.0 | 335.1 |
| HMDB00691 | Malonic acid | 138.1 | 0.0 | 132.5 |
| HMDB00094 | Citric acid | 1114.7 | 964.2 | 1100.2 |
| HMDB00254 | Succinic acid | 101.8 | 98.8 | 100.1 |
| HMDB00243 | Pyruvic acid | 482.4 | 582.5 | 525.1 |
| HMDB00168 | L-Asparagine | 902.3 | 987.8 | 839.0 |
| HMDB00562 | Creatinine | 1083.7 | 1158.3 | 1098.2 |
| HMDB00187 | L-Serine | 1361.1 | 1306.7 | 1316.2 |
| HMDB00108 | Ethanol | 122.4 | 98.7 | 100.1 |
| HMDB00162 | L-Proline | 3097.5 | 2503.6 | 2908.9 |
| HMDB00161 | L-Alanine | 5107.9 | 4817.1 | 5127.5 |
| HMDB00167 | L-Threonine | 1609.4 | 1725.3 | 1611.6 |
| HMDB00042 | Acetic acid | 155.7 | 173.4 | 170.1 |
| HMDB00043 | Betaine | 947.7 | 1041.6 | 937.2 |
| - | DSS | 1000.6 | 1000.6 | 1000.6 |
| HMDB00001 | 1-Methylhistidine | 0.0 | 0.0 | 100.1 |
| HMDB00064 | Creatine | 486.6 | 538.1 | 498.4 |
| HMDB00062 | L-Carnitine | 344.1 | 367.2 | 341.9 |
| HMDB00060 | Acetoacetic acid | 282.0 | 290.4 | 274.3 |
| HMDB00142 | Formic acid | 464.7 | 458.1 | 449.7 |
| HMDB00008 | 2-Hydroxybutyrate | 240.4 | 220.2 | 230.2 |
| HMDB00123 | Glycine | 3230.3 | 3214.4 | 3225.0 |
| HMDB00148 | L-Glutamic acid | 992.9 | 1360.6 | 997.1 |
| HMDB00097 | Choline | 0.0 | 48.2 | 0.0 |
| HMDB04983 | Dimethyl sulfone | 106.6 | 108.9 | 100.1 |
| HMDB00687 | L-Leucine | 1007.3 | 870.8 | 1012.7 |
| HMDB00863 | Isopropanol | 879.8 | 0.0 | 876.8 |
| HMDB00157 | Hypoxanthine | 323.5 | 306.0 | 317.6 |
| HMDB00182 | L-Lysine | 1000.3 | 1089.6 | 1008.2 |
| HMDB01659 | Acetone | 709.1 | 704.4 | 711.6 |
| HMDB00517 | L-Arginine | 1467.4 | 1734.3 | 1347.8 |
| HMDB00929 | L-Tryptophan | 418.2 | 490.9 | 461.0 |
| HMDB00214 | Ornithine | 982.9 | 1049.9 | 918.2 |
| HMDB00190 | L-Lactic acid | 11291.3 | 11318.4 | 11338.8 |
| HMDB00191 | L-Aspartic acid | 353.8 | 292.4 | 326.1 |
| HMDB01881 | Propylene glycol | 0.0 | 1586.5 | 0.0 |
| HMDB00641 | L-Glutamine | 3984.7 | 3552.8 | 3945.7 |
| HMDB00172 | L-Isoleucine | 882.5 | 888.8 | 883.0 |
| HMDB00122 | Glucose | 47214.6 | 46581.2 | 47265.1 |
| HMDB00131 | Glycerol | 3004.8 | 3050.3 | 2955.1 |
| HMDB01875 | Methanol | 872.4 | 960.6 | 919.3 |
| HMDB01873 | Isobutyric-acid | 103.0 | 122.9 | 100.1 |
| HMDB00357 | 3-Hydroxybutyric acid | 444.7 | 448.7 | 440.3 |
| HMDB00883 | L-Valine | 2397.6 | 2373.8 | 2398.0 |
| HMDB00294 | Urea | 77456.4 | 62651.5 | 77647.9 |
| HMDB00158 | L-Tyrosine | 644.0 | 704.8 | 643.8 |
| HMDB00159 | L-Phenylalanine | 746.2 | 685.8 | 730.3 |