Auxiliary Material: biological_serum_32
Spectrum with Fit
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| HMDB ID | Compound Name | Bayesil (µM) | Expert (µM) |
|---|---|---|---|
| - | DSS | 793.7 | 793.7 |
| HMDB00001 | 1-Methylhistidine | 89.9 | 26.7 |
| HMDB00008 | 2-Hydroxybutyrate | 14.6 | 19.6 |
| HMDB00042 | Acetic acid | 24.3 | 31.0 |
| HMDB00043 | Betaine | 28.0 | 23.8 |
| HMDB00060 | Acetoacetate | 3.1 | 1.7 |
| HMDB00062 | L-Carnitine | 41.2 | 26.1 |
| HMDB00064 | Creatine | 29.0 | 45.8 |
| HMDB00094 | Citric acid | 99.1 | 78.7 |
| HMDB00097 | Choline | 8.1 | 8.7 |
| HMDB00108 | Ethanol | 19.7 | 2.0 |
| HMDB00122 | D-Glucose | 3757.2 | 3893.2 |
| HMDB00123 | Glycine | 109.3 | 152.9 |
| HMDB00131 | Glycerol | 110.8 | 82.2 |
| HMDB00142 | Formic acid | 7.5 | 0.0 |
| HMDB00148 | L-Glutamic acid | 42.1 | 48.2 |
| HMDB00157 | Hypoxanthine | 7.2 | 0.0 |
| HMDB00158 | L-Tyrosine | 38.4 | 39.0 |
| HMDB00159 | L-Phenylalanine | 52.2 | 46.3 |
| HMDB00161 | L-Alanine | 299.1 | 296.9 |
| HMDB00162 | L-Proline | 127.3 | 110.3 |
| HMDB00167 | L-Threonine | 48.4 | 74.3 |
| HMDB00168 | L-Asparagine | 38.5 | 17.7 |
| HMDB00172 | L-Isoleucine | 39.8 | 53.5 |
| HMDB00177 | L-Histidine | 7.2 | 39.8 |
| HMDB00182 | Lysine | 111.3 | 116.8 |
| HMDB00187 | L-Serine | 249.6 | 77.0 |
| HMDB00190 | L-Lactic acid | 720.5 | 785.8 |
| HMDB00191 | L-Aspartic acid | 31.6 | 25.3 |
| HMDB00214 | Ornithine | 0.0 | 38.5 |
| HMDB00243 | Pyruvic acid | 44.5 | 43.6 |
| HMDB00254 | Succinic acid | 3.4 | 3.6 |
| HMDB00357 | 3-Hydroxybutyric acid | 14.3 | 13.3 |
| HMDB00517 | L-Arginine | 28.7 | 47.5 |
| HMDB00562 | Creatinine | 46.4 | 45.1 |
| HMDB00641 | L-Glutamine | 279.2 | 302.4 |
| HMDB00687 | L-Leucine | 75.8 | 79.3 |
| HMDB00691 | Malonic acid | 6.3 | 7.6 |
| HMDB00696 | L-Methionine | 12.9 | 17.7 |
| HMDB00863 | Isopropanol | 3.8 | 4.0 |
| HMDB00883 | L-Valine | 144.3 | 158.5 |
| HMDB00929 | L-Tryptophan | 17.8 | 0.0 |
| HMDB01659 | Acetone | 20.0 | 19.9 |
| HMDB01873 | Isobutyric acid | 7.7 | 6.2 |
| HMDB01875 | Methanol | 40.4 | 36.2 |
| HMDB01881 | Propylene glycol | 12.7 | 7.3 |
| HMDB04983 | Dimethylsulfone | 3.5 | 6.0 |