Auxiliary Material: biological_serum_25
Spectrum with Fit
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Quantities
| HMDB ID | Compound Name | Bayesil (µM) | Expert (µM) |
|---|---|---|---|
| - | DSS | 798.3 | 798.3 |
| HMDB00001 | 1-Methylhistidine | 16.5 | 21.9 |
| HMDB00008 | 2-Hydroxybutyrate | 7.7 | 9.4 |
| HMDB00042 | Acetic acid | 37.2 | 45.0 |
| HMDB00043 | Betaine | 19.9 | 15.2 |
| HMDB00060 | Acetoacetate | 0.0 | 5.2 |
| HMDB00062 | L-Carnitine | 22.0 | 20.0 |
| HMDB00064 | Creatine | 20.4 | 27.5 |
| HMDB00094 | Citric acid | 78.1 | 68.2 |
| HMDB00097 | Choline | 6.4 | 8.2 |
| HMDB00108 | Ethanol | 16.1 | 16.1 |
| HMDB00122 | D-Glucose | 3362.6 | 3726.6 |
| HMDB00123 | Glycine | 114.5 | 139.7 |
| HMDB00131 | Glycerol | 63.0 | 75.2 |
| HMDB00142 | Formic acid | 7.7 | 0.0 |
| HMDB00148 | L-Glutamic acid | 41.9 | 47.6 |
| HMDB00157 | Hypoxanthine | 8.6 | 0.0 |
| HMDB00158 | L-Tyrosine | 30.8 | 38.2 |
| HMDB00159 | L-Phenylalanine | 39.8 | 43.2 |
| HMDB00161 | L-Alanine | 275.5 | 296.3 |
| HMDB00162 | L-Proline | 98.8 | 92.2 |
| HMDB00167 | L-Threonine | 110.8 | 119.5 |
| HMDB00168 | L-Asparagine | 0.0 | 0.0 |
| HMDB00172 | L-Isoleucine | 26.1 | 36.5 |
| HMDB00177 | L-Histidine | 53.1 | 61.2 |
| HMDB00182 | Lysine | 96.0 | 83.6 |
| HMDB00187 | L-Serine | 168.3 | 113.2 |
| HMDB00190 | L-Lactic acid | 976.4 | 1078.8 |
| HMDB00191 | L-Aspartic acid | 23.6 | 0.0 |
| HMDB00214 | Ornithine | 0.0 | 29.5 |
| HMDB00243 | Pyruvic acid | 34.5 | 34.5 |
| HMDB00254 | Succinic acid | 4.7 | 4.2 |
| HMDB00357 | 3-Hydroxybutyric acid | 16.3 | 17.1 |
| HMDB00517 | L-Arginine | 32.3 | 63.5 |
| HMDB00562 | Creatinine | 42.4 | 49.8 |
| HMDB00641 | L-Glutamine | 343.9 | 349.9 |
| HMDB00687 | L-Leucine | 48.4 | 57.5 |
| HMDB00691 | Malonic acid | 6.5 | 14.7 |
| HMDB00696 | L-Methionine | 22.1 | 24.6 |
| HMDB00863 | Isopropanol | 8.0 | 8.2 |
| HMDB00883 | L-Valine | 127.4 | 139.5 |
| HMDB00929 | L-Tryptophan | 13.8 | 0.0 |
| HMDB01659 | Acetone | 13.1 | 11.6 |
| HMDB01873 | Isobutyric acid | 2.0 | 4.7 |
| HMDB01875 | Methanol | 138.2 | 128.6 |
| HMDB01881 | Propylene glycol | 7.6 | 6.8 |
| HMDB04983 | Dimethylsulfone | 1.4 | 4.5 |