Auxiliary Material: biological_serum_41
Spectrum with Fit
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Quantities
| HMDB ID | Compound Name | Bayesil (µM) | Expert (µM) |
|---|---|---|---|
| - | DSS | 789.5 | 789.5 |
| HMDB00001 | 1-Methylhistidine | 20.5 | 18.1 |
| HMDB00008 | 2-Hydroxybutyrate | 10.1 | 12.3 |
| HMDB00042 | Acetic acid | 36.4 | 36.1 |
| HMDB00043 | Betaine | 22.5 | 16.8 |
| HMDB00060 | Acetoacetate | 0.7 | 0.7 |
| HMDB00062 | L-Carnitine | 15.0 | 13.3 |
| HMDB00064 | Creatine | 15.0 | 20.1 |
| HMDB00094 | Citric acid | 80.2 | 65.8 |
| HMDB00097 | Choline | 3.8 | 4.7 |
| HMDB00108 | Ethanol | 11.3 | 9.1 |
| HMDB00122 | D-Glucose | 3192.6 | 3517.5 |
| HMDB00123 | Glycine | 89.1 | 104.9 |
| HMDB00131 | Glycerol | 79.2 | 71.0 |
| HMDB00142 | Formic acid | 11.4 | 0.0 |
| HMDB00148 | L-Glutamic acid | 41.5 | 55.9 |
| HMDB00157 | Hypoxanthine | 5.4 | 0.0 |
| HMDB00158 | L-Tyrosine | 29.5 | 33.9 |
| HMDB00159 | L-Phenylalanine | 30.0 | 30.8 |
| HMDB00161 | L-Alanine | 278.7 | 282.4 |
| HMDB00162 | L-Proline | 113.4 | 81.0 |
| HMDB00167 | L-Threonine | 82.8 | 84.9 |
| HMDB00168 | L-Asparagine | 0.8 | 0.0 |
| HMDB00172 | L-Isoleucine | 26.2 | 38.1 |
| HMDB00177 | L-Histidine | 27.5 | 29.1 |
| HMDB00182 | Lysine | 63.9 | 74.3 |
| HMDB00187 | L-Serine | 92.9 | 72.9 |
| HMDB00190 | L-Lactic acid | 1083.7 | 1202.5 |
| HMDB00191 | L-Aspartic acid | 34.3 | 0.0 |
| HMDB00214 | Ornithine | 0.0 | 19.4 |
| HMDB00243 | Pyruvic acid | 30.0 | 30.2 |
| HMDB00254 | Succinic acid | 3.5 | 3.0 |
| HMDB00357 | 3-Hydroxybutyric acid | 15.3 | 11.0 |
| HMDB00517 | L-Arginine | 57.1 | 42.4 |
| HMDB00562 | Creatinine | 37.6 | 37.9 |
| HMDB00641 | L-Glutamine | 269.4 | 265.1 |
| HMDB00687 | L-Leucine | 50.8 | 63.0 |
| HMDB00691 | Malonic acid | 6.2 | 4.7 |
| HMDB00696 | L-Methionine | 15.6 | 17.7 |
| HMDB00863 | Isopropanol | 7.5 | 7.0 |
| HMDB00883 | L-Valine | 97.8 | 107.7 |
| HMDB00929 | L-Tryptophan | 8.8 | 0.0 |
| HMDB01659 | Acetone | 12.6 | 12.4 |
| HMDB01873 | Isobutyric acid | 5.4 | 4.7 |
| HMDB01875 | Methanol | 52.9 | 58.5 |
| HMDB01881 | Propylene glycol | 8.3 | 2.7 |
| HMDB04983 | Dimethylsulfone | 1.6 | 2.2 |