Auxiliary Material: comp_gen_serum_1
Spectrum with Fit
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Quantities
| HMDB ID | Compound Name | Bayesil (µM) | Expert (µM) | Truth (µM) |
|---|---|---|---|---|
| HMDB00177 | L-Histidine | 1820.0 | 2018.9 | 1818.5 |
| HMDB00696 | L-Methionine | 395.3 | 416.6 | 391.1 |
| HMDB00691 | Malonic acid | 117.9 | 0.0 | 136.3 |
| HMDB00094 | Citric acid | 1292.7 | 1171.3 | 1274.3 |
| HMDB00254 | Succinic acid | 98.2 | 89.7 | 100.0 |
| HMDB00243 | Pyruvic acid | 127.4 | 149.1 | 121.9 |
| HMDB00168 | L-Asparagine | 791.5 | 667.1 | 773.7 |
| HMDB00562 | Creatinine | 901.4 | 992.0 | 936.3 |
| HMDB00187 | L-Serine | 1786.7 | 1094.7 | 1708.8 |
| HMDB00108 | Ethanol | 117.8 | 173.7 | 100.0 |
| HMDB00162 | L-Proline | 2049.4 | 1806.5 | 1974.6 |
| HMDB00161 | L-Alanine | 4289.9 | 4068.9 | 4320.8 |
| HMDB00167 | L-Threonine | 2089.9 | 2035.8 | 2002.0 |
| HMDB00042 | Acetic acid | 447.9 | 539.3 | 454.6 |
| HMDB00043 | Betaine | 855.7 | 959.3 | 859.6 |
| - | DSS | 999.5 | 999.5 | 999.5 |
| HMDB00001 | 1-Methylhistidine | 70.8 | 0.0 | 100.0 |
| HMDB00064 | Creatine | 172.7 | 53.8 | 153.6 |
| HMDB00062 | L-Carnitine | 376.7 | 374.3 | 375.9 |
| HMDB00060 | Acetoacetic acid | 697.9 | 699.3 | 695.0 |
| HMDB00142 | Formic acid | 274.7 | 262.6 | 285.2 |
| HMDB00008 | 2-Hydroxybutyrate | 250.7 | 252.8 | 239.2 |
| HMDB00123 | Glycine | 3524.0 | 3662.5 | 3535.3 |
| HMDB00148 | L-Glutamic acid | 988.3 | 816.4 | 995.5 |
| HMDB00097 | Choline | 0.0 | 59.4 | 0.0 |
| HMDB04983 | Dimethyl sulfone | 109.8 | 101.7 | 100.0 |
| HMDB00687 | L-Leucine | 980.3 | 899.7 | 976.7 |
| HMDB00863 | Isopropanol | 200.8 | 0.0 | 641.6 |
| HMDB00157 | Hypoxanthine | 430.5 | 442.9 | 420.0 |
| HMDB00182 | L-Lysine | 1320.6 | 1390.0 | 1336.7 |
| HMDB01659 | Acetone | 0.0 | 0.0 | 0.0 |
| HMDB00517 | L-Arginine | 1343.2 | 1188.6 | 1258.5 |
| HMDB00929 | L-Tryptophan | 622.5 | 647.9 | 648.0 |
| HMDB00214 | Ornithine | 683.1 | 441.9 | 662.3 |
| HMDB00190 | L-Lactic acid | 11810.4 | 11939.5 | 11829.4 |
| HMDB00191 | L-Aspartic acid | 180.9 | 0.0 | 151.8 |
| HMDB01881 | Propylene glycol | 825.3 | 1193.0 | 30.3 |
| HMDB00641 | L-Glutamine | 5792.2 | 5637.5 | 5811.4 |
| HMDB00172 | L-Isoleucine | 577.5 | 637.8 | 590.9 |
| HMDB00122 | Glucose | 47218.1 | 47495.4 | 47566.8 |
| HMDB00131 | Glycerol | 3407.7 | 3518.2 | 3406.7 |
| HMDB01875 | Methanol | 1042.7 | 1033.0 | 1023.1 |
| HMDB01873 | Isobutyric-acid | 104.0 | 110.4 | 100.0 |
| HMDB00357 | 3-Hydroxybutyric acid | 791.9 | 802.9 | 793.4 |
| HMDB00883 | L-Valine | 2189.9 | 2208.4 | 2194.0 |
| HMDB00294 | Urea | 79521.7 | 53835.8 | 79844.6 |
| HMDB00158 | L-Tyrosine | 650.7 | 662.1 | 655.4 |
| HMDB00159 | L-Phenylalanine | 886.6 | 890.5 | 871.0 |