Auxiliary Material: biological_serum_37
Spectrum with Fit
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| HMDB ID | Compound Name | Bayesil (µM) | Expert (µM) |
|---|---|---|---|
| - | DSS | 788.1 | 788.1 |
| HMDB00001 | 1-Methylhistidine | 24.6 | 18.5 |
| HMDB00008 | 2-Hydroxybutyrate | 8.2 | 12.6 |
| HMDB00042 | Acetic acid | 24.7 | 26.2 |
| HMDB00043 | Betaine | 20.0 | 13.8 |
| HMDB00060 | Acetoacetate | 0.7 | 1.8 |
| HMDB00062 | L-Carnitine | 7.9 | 11.2 |
| HMDB00064 | Creatine | 25.1 | 21.7 |
| HMDB00094 | Citric acid | 52.7 | 55.8 |
| HMDB00097 | Choline | 6.8 | 5.7 |
| HMDB00108 | Ethanol | 19.3 | 8.1 |
| HMDB00122 | D-Glucose | 2937.7 | 2948.1 |
| HMDB00123 | Glycine | 107.0 | 97.7 |
| HMDB00131 | Glycerol | 212.3 | 136.2 |
| HMDB00142 | Formic acid | 8.1 | 0.0 |
| HMDB00148 | L-Glutamic acid | 52.5 | 55.3 |
| HMDB00157 | Hypoxanthine | 7.6 | 0.0 |
| HMDB00158 | L-Tyrosine | 24.6 | 19.7 |
| HMDB00159 | L-Phenylalanine | 27.9 | 31.5 |
| HMDB00161 | L-Alanine | 225.9 | 236.0 |
| HMDB00162 | L-Proline | 72.1 | 47.5 |
| HMDB00167 | L-Threonine | 46.2 | 61.0 |
| HMDB00168 | L-Asparagine | 64.0 | 0.0 |
| HMDB00172 | L-Isoleucine | 22.5 | 31.8 |
| HMDB00177 | L-Histidine | 39.1 | 33.7 |
| HMDB00182 | Lysine | 73.9 | 107.8 |
| HMDB00187 | L-Serine | 304.6 | 89.9 |
| HMDB00190 | L-Lactic acid | 1920.2 | 2142.2 |
| HMDB00191 | L-Aspartic acid | 57.4 | 0.0 |
| HMDB00214 | Ornithine | 6.9 | 21.4 |
| HMDB00243 | Pyruvic acid | 51.3 | 57.1 |
| HMDB00254 | Succinic acid | 1.4 | 3.2 |
| HMDB00357 | 3-Hydroxybutyric acid | 38.1 | 25.9 |
| HMDB00517 | L-Arginine | 81.9 | 67.3 |
| HMDB00562 | Creatinine | 30.5 | 31.4 |
| HMDB00641 | L-Glutamine | 216.6 | 212.2 |
| HMDB00687 | L-Leucine | 40.4 | 46.6 |
| HMDB00691 | Malonic acid | 12.1 | 5.0 |
| HMDB00696 | L-Methionine | 10.8 | 9.9 |
| HMDB00863 | Isopropanol | 8.3 | 4.5 |
| HMDB00883 | L-Valine | 95.7 | 103.7 |
| HMDB00929 | L-Tryptophan | 18.8 | 0.0 |
| HMDB01659 | Acetone | 17.4 | 18.2 |
| HMDB01873 | Isobutyric acid | 5.2 | 4.3 |
| HMDB01875 | Methanol | 56.3 | 46.1 |
| HMDB01881 | Propylene glycol | 13.7 | 9.4 |
| HMDB04983 | Dimethylsulfone | 5.3 | 4.2 |