Auxiliary Material: biological_serum_48
Spectrum with Fit
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Quantities
| HMDB ID | Compound Name | Bayesil (µM) | Expert (µM) |
|---|---|---|---|
| - | DSS | 794.0 | 794.0 |
| HMDB00001 | 1-Methylhistidine | 18.0 | 29.7 |
| HMDB00008 | 2-Hydroxybutyrate | 8.0 | 8.8 |
| HMDB00042 | Acetic acid | 32.6 | 38.3 |
| HMDB00043 | Betaine | 21.3 | 21.9 |
| HMDB00060 | Acetoacetate | 2.2 | 4.5 |
| HMDB00062 | L-Carnitine | 12.4 | 16.5 |
| HMDB00064 | Creatine | 31.4 | 35.2 |
| HMDB00094 | Citric acid | 68.8 | 61.1 |
| HMDB00097 | Choline | 6.9 | 8.4 |
| HMDB00108 | Ethanol | 7.9 | 8.7 |
| HMDB00122 | D-Glucose | 3125.5 | 3031.3 |
| HMDB00123 | Glycine | 126.4 | 139.5 |
| HMDB00131 | Glycerol | 111.4 | 76.5 |
| HMDB00142 | Formic acid | 10.6 | 0.0 |
| HMDB00148 | L-Glutamic acid | 43.9 | 60.1 |
| HMDB00157 | Hypoxanthine | 8.4 | 0.0 |
| HMDB00158 | L-Tyrosine | 32.7 | 35.4 |
| HMDB00159 | L-Phenylalanine | 39.5 | 46.3 |
| HMDB00161 | L-Alanine | 226.7 | 228.9 |
| HMDB00162 | L-Proline | 97.5 | 126.7 |
| HMDB00167 | L-Threonine | 62.5 | 85.7 |
| HMDB00168 | L-Asparagine | 38.9 | 0.0 |
| HMDB00172 | L-Isoleucine | 27.2 | 35.9 |
| HMDB00177 | L-Histidine | 57.9 | 34.4 |
| HMDB00182 | Lysine | 67.7 | 112.6 |
| HMDB00187 | L-Serine | 256.6 | 91.5 |
| HMDB00190 | L-Lactic acid | 606.3 | 671.8 |
| HMDB00191 | L-Aspartic acid | 49.8 | 16.1 |
| HMDB00214 | Ornithine | 10.6 | 38.1 |
| HMDB00243 | Pyruvic acid | 37.6 | 39.5 |
| HMDB00254 | Succinic acid | 3.4 | 3.8 |
| HMDB00357 | 3-Hydroxybutyric acid | 19.2 | 19.5 |
| HMDB00517 | L-Arginine | 42.3 | 92.2 |
| HMDB00562 | Creatinine | 37.2 | 37.7 |
| HMDB00641 | L-Glutamine | 270.6 | 294.4 |
| HMDB00687 | L-Leucine | 50.5 | 62.0 |
| HMDB00691 | Malonic acid | 4.8 | 10.9 |
| HMDB00696 | L-Methionine | 20.9 | 13.5 |
| HMDB00863 | Isopropanol | 3.5 | 3.6 |
| HMDB00883 | L-Valine | 100.2 | 111.9 |
| HMDB00929 | L-Tryptophan | 7.5 | 0.0 |
| HMDB01659 | Acetone | 17.0 | 17.8 |
| HMDB01873 | Isobutyric acid | 3.5 | 4.9 |
| HMDB01875 | Methanol | 50.0 | 46.2 |
| HMDB01881 | Propylene glycol | 8.0 | 8.0 |
| HMDB04983 | Dimethylsulfone | 2.8 | 4.2 |