Auxiliary Material: biological_serum_46
Spectrum with Fit
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| HMDB ID | Compound Name | Bayesil (µM) | Expert (µM) |
|---|---|---|---|
| - | DSS | 795.6 | 795.6 |
| HMDB00001 | 1-Methylhistidine | 116.5 | 52.3 |
| HMDB00008 | 2-Hydroxybutyrate | 23.1 | 25.1 |
| HMDB00042 | Acetic acid | 108.9 | 117.1 |
| HMDB00043 | Betaine | 32.9 | 31.0 |
| HMDB00060 | Acetoacetate | 0.0 | 1.3 |
| HMDB00062 | L-Carnitine | 46.4 | 30.8 |
| HMDB00064 | Creatine | 23.1 | 26.0 |
| HMDB00094 | Citric acid | 82.0 | 51.4 |
| HMDB00097 | Choline | 12.3 | 14.9 |
| HMDB00108 | Ethanol | 44.2 | 51.9 |
| HMDB00122 | D-Glucose | 5734.5 | 5472.3 |
| HMDB00123 | Glycine | 133.2 | 214.7 |
| HMDB00131 | Glycerol | 213.5 | 186.8 |
| HMDB00142 | Formic acid | 12.4 | 11.0 |
| HMDB00148 | L-Glutamic acid | 99.8 | 110.6 |
| HMDB00157 | Hypoxanthine | 12.1 | 0.0 |
| HMDB00158 | L-Tyrosine | 44.2 | 44.3 |
| HMDB00159 | L-Phenylalanine | 56.8 | 66.5 |
| HMDB00161 | L-Alanine | 330.7 | 328.9 |
| HMDB00162 | L-Proline | 81.0 | 118.5 |
| HMDB00167 | L-Threonine | 72.6 | 100.2 |
| HMDB00168 | L-Asparagine | 55.1 | 0.0 |
| HMDB00172 | L-Isoleucine | 33.8 | 47.3 |
| HMDB00177 | L-Histidine | 10.0 | 26.1 |
| HMDB00182 | Lysine | 121.3 | 115.3 |
| HMDB00187 | L-Serine | 348.5 | 109.3 |
| HMDB00190 | L-Lactic acid | 1638.1 | 1770.1 |
| HMDB00191 | L-Aspartic acid | 57.4 | 38.9 |
| HMDB00214 | Ornithine | 0.0 | 30.7 |
| HMDB00243 | Pyruvic acid | 20.7 | 20.9 |
| HMDB00254 | Succinic acid | 5.5 | 6.2 |
| HMDB00357 | 3-Hydroxybutyric acid | 18.9 | 21.2 |
| HMDB00517 | L-Arginine | 100.7 | 162.2 |
| HMDB00562 | Creatinine | 39.1 | 40.0 |
| HMDB00641 | L-Glutamine | 263.2 | 273.9 |
| HMDB00687 | L-Leucine | 83.6 | 100.0 |
| HMDB00691 | Malonic acid | 6.4 | 8.2 |
| HMDB00696 | L-Methionine | 4.2 | 15.4 |
| HMDB00863 | Isopropanol | 37.8 | 30.7 |
| HMDB00883 | L-Valine | 145.5 | 142.7 |
| HMDB00929 | L-Tryptophan | 18.9 | 0.0 |
| HMDB01659 | Acetone | 10.3 | 10.2 |
| HMDB01873 | Isobutyric acid | 6.8 | 7.1 |
| HMDB01875 | Methanol | 83.6 | 95.9 |
| HMDB01881 | Propylene glycol | 0.0 | 7.7 |
| HMDB04983 | Dimethylsulfone | 2.6 | 6.1 |