Auxiliary Material: comp_gen_serum_3
Spectrum with Fit
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Quantities
| HMDB ID | Compound Name | Bayesil (µM) | Expert (µM) | Truth (µM) |
|---|---|---|---|---|
| HMDB00177 | L-Histidine | 1928.1 | 2145.9 | 1930.0 |
| HMDB00696 | L-Methionine | 324.4 | 291.3 | 325.8 |
| HMDB00691 | Malonic acid | 98.9 | 0.0 | 118.6 |
| HMDB00094 | Citric acid | 1329.6 | 1345.3 | 1298.3 |
| HMDB00254 | Succinic acid | 98.1 | 107.9 | 100.0 |
| HMDB00243 | Pyruvic acid | 407.5 | 404.9 | 400.8 |
| HMDB00168 | L-Asparagine | 1052.9 | 1052.5 | 1002.1 |
| HMDB00562 | Creatinine | 552.3 | 593.0 | 583.6 |
| HMDB00187 | L-Serine | 1864.9 | 1605.1 | 1783.5 |
| HMDB00108 | Ethanol | 161.3 | 143.6 | 100.0 |
| HMDB00162 | L-Proline | 1969.8 | 1839.4 | 1931.0 |
| HMDB00161 | L-Alanine | 4360.0 | 4070.9 | 4367.4 |
| HMDB00167 | L-Threonine | 930.5 | 1135.6 | 849.4 |
| HMDB00042 | Acetic acid | 204.6 | 247.9 | 209.5 |
| HMDB00043 | Betaine | 606.6 | 637.6 | 589.4 |
| - | DSS | 1000.1 | 1000.1 | 1000.1 |
| HMDB00001 | 1-Methylhistidine | 122.0 | 0.0 | 100.0 |
| HMDB00064 | Creatine | 190.0 | 220.1 | 203.3 |
| HMDB00062 | L-Carnitine | 453.1 | 419.4 | 450.6 |
| HMDB00060 | Acetoacetic acid | 518.4 | 499.6 | 516.1 |
| HMDB00142 | Formic acid | 345.7 | 346.6 | 363.4 |
| HMDB00008 | 2-Hydroxybutyrate | 288.6 | 294.9 | 281.6 |
| HMDB00123 | Glycine | 4113.7 | 4131.5 | 4106.6 |
| HMDB00148 | L-Glutamic acid | 967.3 | 1099.2 | 908.6 |
| HMDB00097 | Choline | 0.0 | 58.6 | 0.0 |
| HMDB04983 | Dimethyl sulfone | 105.1 | 97.1 | 100.0 |
| HMDB00687 | L-Leucine | 1133.0 | 1054.9 | 1131.2 |
| HMDB00863 | Isopropanol | 880.7 | 927.3 | 916.3 |
| HMDB00157 | Hypoxanthine | 377.8 | 321.8 | 361.4 |
| HMDB00182 | L-Lysine | 739.4 | 837.8 | 759.2 |
| HMDB01659 | Acetone | 0.0 | 0.0 | 0.0 |
| HMDB00517 | L-Arginine | 1200.8 | 1183.9 | 1140.2 |
| HMDB00929 | L-Tryptophan | 411.8 | 421.5 | 415.1 |
| HMDB00214 | Ornithine | 673.3 | 510.9 | 568.9 |
| HMDB00190 | L-Lactic acid | 17598.1 | 16882.8 | 17639.2 |
| HMDB00191 | L-Aspartic acid | 145.0 | 157.3 | 123.1 |
| HMDB01881 | Propylene glycol | 0.0 | 0.0 | 0.0 |
| HMDB00641 | L-Glutamine | 7330.7 | 7117.3 | 7272.8 |
| HMDB00172 | L-Isoleucine | 211.5 | 264.4 | 203.2 |
| HMDB00122 | Glucose | 54668.7 | 54173.0 | 54655.8 |
| HMDB00131 | Glycerol | 4521.2 | 4559.0 | 4450.1 |
| HMDB01875 | Methanol | 911.8 | 906.8 | 922.2 |
| HMDB01873 | Isobutyric-acid | 107.1 | 113.3 | 100.0 |
| HMDB00357 | 3-Hydroxybutyric acid | 45.5 | 0.0 | 0.0 |
| HMDB00883 | L-Valine | 1958.6 | 1996.9 | 1965.9 |
| HMDB00294 | Urea | 65533.7 | 55281.9 | 65654.2 |
| HMDB00158 | L-Tyrosine | 612.7 | 629.7 | 606.0 |
| HMDB00159 | L-Phenylalanine | 917.5 | 917.2 | 882.8 |