Auxiliary Material: comp_gen_serum_2
Spectrum with Fit
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| HMDB ID | Compound Name | Bayesil (µM) | Expert (µM) | Truth (µM) |
|---|---|---|---|---|
| HMDB00177 | L-Histidine | 1050.0 | 1120.6 | 1081.6 |
| HMDB00696 | L-Methionine | 335.3 | 312.7 | 334.2 |
| HMDB00691 | Malonic acid | 64.1 | 0.0 | 159.8 |
| HMDB00094 | Citric acid | 962.1 | 921.9 | 939.0 |
| HMDB00254 | Succinic acid | 96.7 | 48.3 | 100.1 |
| HMDB00243 | Pyruvic acid | 570.9 | 566.3 | 554.5 |
| HMDB00168 | L-Asparagine | 895.3 | 775.8 | 836.4 |
| HMDB00562 | Creatinine | 1191.7 | 1174.2 | 1187.0 |
| HMDB00187 | L-Serine | 1393.4 | 841.1 | 1208.6 |
| HMDB00108 | Ethanol | 120.1 | 75.9 | 100.1 |
| HMDB00162 | L-Proline | 1456.7 | 1800.3 | 1579.0 |
| HMDB00161 | L-Alanine | 4344.2 | 4056.3 | 4329.9 |
| HMDB00167 | L-Threonine | 1522.7 | 2061.4 | 1434.7 |
| HMDB00042 | Acetic acid | 659.2 | 623.4 | 674.5 |
| HMDB00043 | Betaine | 949.4 | 968.8 | 913.0 |
| - | DSS | 1001.4 | 1001.4 | 1001.4 |
| HMDB00001 | 1-Methylhistidine | 183.0 | 0.0 | 100.1 |
| HMDB00064 | Creatine | 337.6 | 344.1 | 329.4 |
| HMDB00062 | L-Carnitine | 428.8 | 432.8 | 456.1 |
| HMDB00060 | Acetoacetic acid | 1213.7 | 1239.6 | 1221.7 |
| HMDB00142 | Formic acid | 338.5 | 322.0 | 323.0 |
| HMDB00008 | 2-Hydroxybutyrate | 359.9 | 349.4 | 358.4 |
| HMDB00123 | Glycine | 3127.4 | 3080.6 | 3175.6 |
| HMDB00148 | L-Glutamic acid | 1057.7 | 846.9 | 805.8 |
| HMDB00097 | Choline | 311.3 | 291.7 | 260.2 |
| HMDB04983 | Dimethyl sulfone | 100.5 | 96.3 | 100.1 |
| HMDB00687 | L-Leucine | 1135.4 | 1079.7 | 1126.5 |
| HMDB00863 | Isopropanol | 1061.8 | 0.0 | 1054.4 |
| HMDB00157 | Hypoxanthine | 253.2 | 237.0 | 236.4 |
| HMDB00182 | L-Lysine | 500.9 | 625.7 | 496.6 |
| HMDB01659 | Acetone | 761.3 | 777.9 | 766.7 |
| HMDB00517 | L-Arginine | 1170.7 | 1255.3 | 928.9 |
| HMDB00929 | L-Tryptophan | 541.8 | 521.8 | 541.1 |
| HMDB00214 | Ornithine | 655.8 | 792.4 | 617.9 |
| HMDB00190 | L-Lactic acid | 18160.2 | 18091.9 | 18206.0 |
| HMDB00191 | L-Aspartic acid | 175.1 | 211.1 | 171.1 |
| HMDB01881 | Propylene glycol | 0.0 | 1929.6 | 0.0 |
| HMDB00641 | L-Glutamine | 5156.9 | 4966.6 | 5082.9 |
| HMDB00172 | L-Isoleucine | 629.4 | 831.2 | 627.2 |
| HMDB00122 | Glucose | 55169.8 | 54171.6 | 55731.1 |
| HMDB00131 | Glycerol | 4757.7 | 4518.3 | 4562.6 |
| HMDB01875 | Methanol | 927.8 | 1038.1 | 963.3 |
| HMDB01873 | Isobutyric-acid | 114.2 | 508.9 | 100.1 |
| HMDB00357 | 3-Hydroxybutyric acid | 22.0 | 0.0 | 0.0 |
| HMDB00883 | L-Valine | 2001.6 | 0.0 | 2003.7 |
| HMDB00294 | Urea | 76273.5 | 64922.0 | 76173.3 |
| HMDB00158 | L-Tyrosine | 508.5 | 514.4 | 499.4 |
| HMDB00159 | L-Phenylalanine | 1071.2 | 1088.4 | 1033.0 |