Auxiliary Material: biological_serum_13
Spectrum with Fit
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| HMDB ID | Compound Name | Bayesil (µM) | Expert (µM) |
|---|---|---|---|
| - | DSS | 797.1 | 797.1 |
| HMDB00001 | 1-Methylhistidine | 23.2 | 35.4 |
| HMDB00008 | 2-Hydroxybutyrate | 11.0 | 12.0 |
| HMDB00042 | Acetic acid | 31.8 | 38.4 |
| HMDB00043 | Betaine | 19.6 | 16.6 |
| HMDB00060 | Acetoacetate | 1.1 | 2.6 |
| HMDB00062 | L-Carnitine | 20.4 | 18.1 |
| HMDB00064 | Creatine | 6.6 | 14.9 |
| HMDB00094 | Citric acid | 81.7 | 77.6 |
| HMDB00097 | Choline | 7.2 | 8.1 |
| HMDB00108 | Ethanol | 20.9 | 19.3 |
| HMDB00122 | D-Glucose | 3844.2 | 4113.4 |
| HMDB00123 | Glycine | 173.4 | 193.8 |
| HMDB00131 | Glycerol | 104.6 | 121.5 |
| HMDB00142 | Formic acid | 16.7 | 13.1 |
| HMDB00148 | L-Glutamic acid | 86.2 | 99.2 |
| HMDB00157 | Hypoxanthine | 11.4 | 0.0 |
| HMDB00158 | L-Tyrosine | 35.3 | 36.2 |
| HMDB00159 | L-Phenylalanine | 34.5 | 33.8 |
| HMDB00161 | L-Alanine | 394.8 | 393.5 |
| HMDB00162 | L-Proline | 90.3 | 85.1 |
| HMDB00167 | L-Threonine | 109.0 | 74.0 |
| HMDB00168 | L-Asparagine | 0.0 | 21.3 |
| HMDB00172 | L-Isoleucine | 32.0 | 40.7 |
| HMDB00177 | L-Histidine | 40.0 | 19.6 |
| HMDB00182 | Lysine | 67.9 | 71.9 |
| HMDB00187 | L-Serine | 94.9 | 93.3 |
| HMDB00190 | L-Lactic acid | 2501.1 | 2821.5 |
| HMDB00191 | L-Aspartic acid | 32.6 | 0.0 |
| HMDB00214 | Ornithine | 0.0 | 26.0 |
| HMDB00243 | Pyruvic acid | 80.9 | 80.5 |
| HMDB00254 | Succinic acid | 4.4 | 4.8 |
| HMDB00357 | 3-Hydroxybutyric acid | 45.8 | 41.1 |
| HMDB00517 | L-Arginine | 43.4 | 43.8 |
| HMDB00562 | Creatinine | 37.1 | 35.9 |
| HMDB00641 | L-Glutamine | 310.3 | 303.3 |
| HMDB00687 | L-Leucine | 61.0 | 62.8 |
| HMDB00691 | Malonic acid | 5.1 | 3.4 |
| HMDB00696 | L-Methionine | 10.2 | 11.3 |
| HMDB00863 | Isopropanol | 13.7 | 13.3 |
| HMDB00883 | L-Valine | 114.3 | 129.8 |
| HMDB00929 | L-Tryptophan | 11.5 | 0.0 |
| HMDB01659 | Acetone | 14.5 | 14.5 |
| HMDB01873 | Isobutyric acid | 2.4 | 4.2 |
| HMDB01875 | Methanol | 137.4 | 136.2 |
| HMDB01881 | Propylene glycol | 4.3 | 8.1 |
| HMDB04983 | Dimethylsulfone | 2.7 | 4.4 |