Auxiliary Material: biological_serum_34
Spectrum with Fit
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| HMDB ID | Compound Name | Bayesil (µM) | Expert (µM) |
|---|---|---|---|
| - | DSS | 789.7 | 789.7 |
| HMDB00001 | 1-Methylhistidine | 85.6 | 39.0 |
| HMDB00008 | 2-Hydroxybutyrate | 17.8 | 25.4 |
| HMDB00042 | Acetic acid | 40.3 | 45.1 |
| HMDB00043 | Betaine | 15.2 | 23.6 |
| HMDB00060 | Acetoacetate | 0.0 | 2.0 |
| HMDB00062 | L-Carnitine | 29.7 | 19.8 |
| HMDB00064 | Creatine | 23.6 | 43.7 |
| HMDB00094 | Citric acid | 73.8 | 57.8 |
| HMDB00097 | Choline | 7.9 | 8.2 |
| HMDB00108 | Ethanol | 6.7 | 15.9 |
| HMDB00122 | D-Glucose | 5023.6 | 5286.9 |
| HMDB00123 | Glycine | 88.0 | 127.7 |
| HMDB00131 | Glycerol | 128.0 | 82.1 |
| HMDB00142 | Formic acid | 14.5 | 14.0 |
| HMDB00148 | L-Glutamic acid | 73.8 | 77.0 |
| HMDB00157 | Hypoxanthine | 4.1 | 0.0 |
| HMDB00158 | L-Tyrosine | 29.2 | 32.4 |
| HMDB00159 | L-Phenylalanine | 39.9 | 43.3 |
| HMDB00161 | L-Alanine | 261.0 | 268.7 |
| HMDB00162 | L-Proline | 90.3 | 90.9 |
| HMDB00167 | L-Threonine | 83.3 | 102.0 |
| HMDB00168 | L-Asparagine | 28.7 | 0.0 |
| HMDB00172 | L-Isoleucine | 27.1 | 38.3 |
| HMDB00177 | L-Histidine | 8.1 | 20.1 |
| HMDB00182 | Lysine | 109.8 | 89.3 |
| HMDB00187 | L-Serine | 237.0 | 99.6 |
| HMDB00190 | L-Lactic acid | 1176.6 | 1325.3 |
| HMDB00191 | L-Aspartic acid | 29.7 | 0.0 |
| HMDB00214 | Ornithine | 0.0 | 25.5 |
| HMDB00243 | Pyruvic acid | 72.9 | 74.0 |
| HMDB00254 | Succinic acid | 3.1 | 2.8 |
| HMDB00357 | 3-Hydroxybutyric acid | 14.8 | 15.9 |
| HMDB00517 | L-Arginine | 42.7 | 79.1 |
| HMDB00562 | Creatinine | 43.4 | 40.8 |
| HMDB00641 | L-Glutamine | 211.0 | 223.7 |
| HMDB00687 | L-Leucine | 58.3 | 64.4 |
| HMDB00691 | Malonic acid | 10.4 | 8.4 |
| HMDB00696 | L-Methionine | 16.8 | 10.0 |
| HMDB00863 | Isopropanol | 10.9 | 10.2 |
| HMDB00883 | L-Valine | 125.1 | 139.7 |
| HMDB00929 | L-Tryptophan | 13.2 | 0.0 |
| HMDB01659 | Acetone | 15.4 | 16.1 |
| HMDB01873 | Isobutyric acid | 4.6 | 4.9 |
| HMDB01875 | Methanol | 85.9 | 87.5 |
| HMDB01881 | Propylene glycol | 0.0 | 9.1 |
| HMDB04983 | Dimethylsulfone | 3.3 | 5.1 |