Auxiliary Material: biological_serum_23
Spectrum with Fit
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| HMDB ID | Compound Name | Bayesil (µM) | Expert (µM) |
|---|---|---|---|
| - | DSS | 796.0 | 796.0 |
| HMDB00001 | 1-Methylhistidine | 20.5 | 29.7 |
| HMDB00008 | 2-Hydroxybutyrate | 10.4 | 15.0 |
| HMDB00042 | Acetic acid | 34.8 | 40.0 |
| HMDB00043 | Betaine | 16.7 | 20.2 |
| HMDB00060 | Acetoacetate | 3.5 | 2.3 |
| HMDB00062 | L-Carnitine | 16.3 | 17.1 |
| HMDB00064 | Creatine | 4.3 | 10.4 |
| HMDB00094 | Citric acid | 77.8 | 72.3 |
| HMDB00097 | Choline | 7.8 | 9.2 |
| HMDB00108 | Ethanol | 5.4 | 5.9 |
| HMDB00122 | D-Glucose | 3542.3 | 3674.4 |
| HMDB00123 | Glycine | 150.3 | 182.5 |
| HMDB00131 | Glycerol | 93.8 | 108.4 |
| HMDB00142 | Formic acid | 13.7 | 0.0 |
| HMDB00148 | L-Glutamic acid | 52.3 | 72.2 |
| HMDB00157 | Hypoxanthine | 8.1 | 0.0 |
| HMDB00158 | L-Tyrosine | 34.7 | 29.2 |
| HMDB00159 | L-Phenylalanine | 40.3 | 41.7 |
| HMDB00161 | L-Alanine | 245.4 | 243.7 |
| HMDB00162 | L-Proline | 93.0 | 80.9 |
| HMDB00167 | L-Threonine | 102.1 | 67.1 |
| HMDB00168 | L-Asparagine | 0.0 | 27.1 |
| HMDB00172 | L-Isoleucine | 27.1 | 40.1 |
| HMDB00177 | L-Histidine | 45.4 | 24.1 |
| HMDB00182 | Lysine | 61.9 | 48.9 |
| HMDB00187 | L-Serine | 121.6 | 92.1 |
| HMDB00190 | L-Lactic acid | 593.6 | 645.9 |
| HMDB00191 | L-Aspartic acid | 29.4 | 0.0 |
| HMDB00214 | Ornithine | 0.0 | 16.3 |
| HMDB00243 | Pyruvic acid | 23.9 | 23.8 |
| HMDB00254 | Succinic acid | 4.7 | 5.3 |
| HMDB00357 | 3-Hydroxybutyric acid | 20.6 | 19.9 |
| HMDB00517 | L-Arginine | 47.2 | 44.7 |
| HMDB00562 | Creatinine | 51.5 | 53.7 |
| HMDB00641 | L-Glutamine | 302.3 | 321.4 |
| HMDB00687 | L-Leucine | 54.0 | 59.5 |
| HMDB00691 | Malonic acid | 7.9 | 11.5 |
| HMDB00696 | L-Methionine | 13.3 | 13.9 |
| HMDB00863 | Isopropanol | 7.9 | 7.0 |
| HMDB00883 | L-Valine | 104.5 | 117.3 |
| HMDB00929 | L-Tryptophan | 14.0 | 0.0 |
| HMDB01659 | Acetone | 11.8 | 11.9 |
| HMDB01873 | Isobutyric acid | 1.7 | 2.7 |
| HMDB01875 | Methanol | 59.0 | 62.4 |
| HMDB01881 | Propylene glycol | 4.9 | 6.2 |
| HMDB04983 | Dimethylsulfone | 7.0 | 8.9 |