Auxiliary Material: biological_serum_1
Spectrum with Fit
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| HMDB ID | Compound Name | Bayesil (µM) | Expert (µM) |
|---|---|---|---|
| - | DSS | 797.1 | 797.1 |
| HMDB00001 | 1-Methylhistidine | 63.0 | 25.5 |
| HMDB00008 | 2-Hydroxybutyrate | 19.6 | 25.9 |
| HMDB00042 | Acetic acid | 42.8 | 49.3 |
| HMDB00043 | Betaine | 22.7 | 23.8 |
| HMDB00060 | Acetoacetate | 0.0 | 2.0 |
| HMDB00062 | L-Carnitine | 23.8 | 18.6 |
| HMDB00064 | Creatine | 20.8 | 31.8 |
| HMDB00094 | Citric acid | 98.6 | 94.4 |
| HMDB00097 | Choline | 8.7 | 11.0 |
| HMDB00108 | Ethanol | 74.8 | 86.5 |
| HMDB00122 | D-Glucose | 4684.9 | 4934.0 |
| HMDB00123 | Glycine | 149.0 | 170.9 |
| HMDB00131 | Glycerol | 29.4 | 66.8 |
| HMDB00142 | Formic acid | 11.4 | 9.9 |
| HMDB00148 | L-Glutamic acid | 101.9 | 113.5 |
| HMDB00157 | Hypoxanthine | 18.2 | 12.9 |
| HMDB00158 | L-Tyrosine | 48.0 | 44.2 |
| HMDB00159 | L-Phenylalanine | 49.6 | 49.3 |
| HMDB00161 | L-Alanine | 391.2 | 384.4 |
| HMDB00162 | L-Proline | 106.2 | 137.5 |
| HMDB00167 | L-Threonine | 139.3 | 120.4 |
| HMDB00168 | L-Asparagine | 26.2 | 0.0 |
| HMDB00172 | L-Isoleucine | 34.5 | 49.9 |
| HMDB00177 | L-Histidine | 18.1 | 38.2 |
| HMDB00182 | Lysine | 85.9 | 93.2 |
| HMDB00187 | L-Serine | 238.7 | 105.0 |
| HMDB00190 | L-Lactic acid | 1750.5 | 1914.4 |
| HMDB00191 | L-Aspartic acid | 47.1 | 32.6 |
| HMDB00214 | Ornithine | 0.0 | 26.2 |
| HMDB00243 | Pyruvic acid | 69.8 | 68.0 |
| HMDB00254 | Succinic acid | 3.5 | 4.5 |
| HMDB00357 | 3-Hydroxybutyric acid | 23.9 | 26.5 |
| HMDB00517 | L-Arginine | 67.6 | 104.0 |
| HMDB00562 | Creatinine | 41.5 | 43.3 |
| HMDB00641 | L-Glutamine | 224.3 | 244.8 |
| HMDB00687 | L-Leucine | 85.0 | 83.1 |
| HMDB00691 | Malonic acid | 10.6 | 9.1 |
| HMDB00696 | L-Methionine | 15.6 | 19.6 |
| HMDB00863 | Isopropanol | 17.7 | 18.1 |
| HMDB00883 | L-Valine | 123.8 | 137.5 |
| HMDB00929 | L-Tryptophan | 12.9 | 0.0 |
| HMDB01659 | Acetone | 9.6 | 10.6 |
| HMDB01873 | Isobutyric acid | 5.8 | 8.4 |
| HMDB01875 | Methanol | 80.9 | 80.8 |
| HMDB01881 | Propylene glycol | 0.0 | 8.7 |
| HMDB04983 | Dimethylsulfone | 1.4 | 4.6 |