Auxiliary Material: biological_serum_19
Spectrum with Fit
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| HMDB ID | Compound Name | Bayesil (µM) | Expert (µM) |
|---|---|---|---|
| - | DSS | 795.9 | 795.9 |
| HMDB00001 | 1-Methylhistidine | 47.2 | 26.0 |
| HMDB00008 | 2-Hydroxybutyrate | 17.4 | 22.9 |
| HMDB00042 | Acetic acid | 32.9 | 38.2 |
| HMDB00043 | Betaine | 15.4 | 21.7 |
| HMDB00060 | Acetoacetate | 1.4 | 2.0 |
| HMDB00062 | L-Carnitine | 27.9 | 20.0 |
| HMDB00064 | Creatine | 28.1 | 35.6 |
| HMDB00094 | Citric acid | 88.7 | 80.7 |
| HMDB00097 | Choline | 7.1 | 8.0 |
| HMDB00108 | Ethanol | 58.3 | 78.4 |
| HMDB00122 | D-Glucose | 4595.4 | 4546.7 |
| HMDB00123 | Glycine | 131.3 | 157.0 |
| HMDB00131 | Glycerol | 48.4 | 87.2 |
| HMDB00142 | Formic acid | 13.3 | 11.7 |
| HMDB00148 | L-Glutamic acid | 108.8 | 97.9 |
| HMDB00157 | Hypoxanthine | 4.5 | 0.0 |
| HMDB00158 | L-Tyrosine | 44.9 | 47.1 |
| HMDB00159 | L-Phenylalanine | 44.2 | 48.3 |
| HMDB00161 | L-Alanine | 286.3 | 284.9 |
| HMDB00162 | L-Proline | 80.9 | 86.8 |
| HMDB00167 | L-Threonine | 69.9 | 77.6 |
| HMDB00168 | L-Asparagine | 10.9 | 31.3 |
| HMDB00172 | L-Isoleucine | 45.5 | 58.4 |
| HMDB00177 | L-Histidine | 28.7 | 35.1 |
| HMDB00182 | Lysine | 103.4 | 82.3 |
| HMDB00187 | L-Serine | 262.3 | 64.2 |
| HMDB00190 | L-Lactic acid | 1049.4 | 1130.0 |
| HMDB00191 | L-Aspartic acid | 24.0 | 0.0 |
| HMDB00214 | Ornithine | 3.1 | 29.8 |
| HMDB00243 | Pyruvic acid | 61.2 | 65.3 |
| HMDB00254 | Succinic acid | 1.8 | 2.6 |
| HMDB00357 | 3-Hydroxybutyric acid | 17.2 | 21.7 |
| HMDB00517 | L-Arginine | 67.9 | 59.9 |
| HMDB00562 | Creatinine | 52.0 | 55.3 |
| HMDB00641 | L-Glutamine | 260.5 | 276.3 |
| HMDB00687 | L-Leucine | 75.8 | 74.1 |
| HMDB00691 | Malonic acid | 3.1 | 6.6 |
| HMDB00696 | L-Methionine | 22.5 | 22.2 |
| HMDB00863 | Isopropanol | 5.8 | 6.0 |
| HMDB00883 | L-Valine | 122.4 | 137.6 |
| HMDB00929 | L-Tryptophan | 10.4 | 0.0 |
| HMDB01659 | Acetone | 20.3 | 19.8 |
| HMDB01873 | Isobutyric acid | 6.4 | 7.9 |
| HMDB01875 | Methanol | 99.2 | 102.1 |
| HMDB01881 | Propylene glycol | 11.7 | 8.3 |
| HMDB04983 | Dimethylsulfone | 1.0 | 5.1 |