Auxiliary Material: biological_serum_21
Spectrum with Fit
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Quantities
| HMDB ID | Compound Name | Bayesil (µM) | Expert (µM) |
|---|---|---|---|
| - | DSS | 796.7 | 796.7 |
| HMDB00001 | 1-Methylhistidine | 42.0 | 24.5 |
| HMDB00008 | 2-Hydroxybutyrate | 20.4 | 24.4 |
| HMDB00042 | Acetic acid | 41.0 | 46.8 |
| HMDB00043 | Betaine | 13.1 | 13.0 |
| HMDB00060 | Acetoacetate | 0.0 | 2.2 |
| HMDB00062 | L-Carnitine | 23.3 | 26.0 |
| HMDB00064 | Creatine | 35.8 | 40.6 |
| HMDB00094 | Citric acid | 96.0 | 82.9 |
| HMDB00097 | Choline | 7.5 | 8.3 |
| HMDB00108 | Ethanol | 14.2 | 16.0 |
| HMDB00122 | D-Glucose | 3563.7 | 3749.7 |
| HMDB00123 | Glycine | 132.8 | 155.8 |
| HMDB00131 | Glycerol | 170.0 | 150.4 |
| HMDB00142 | Formic acid | 13.0 | 9.8 |
| HMDB00148 | L-Glutamic acid | 35.8 | 56.7 |
| HMDB00157 | Hypoxanthine | 9.5 | 0.0 |
| HMDB00158 | L-Tyrosine | 35.2 | 38.3 |
| HMDB00159 | L-Phenylalanine | 36.6 | 32.1 |
| HMDB00161 | L-Alanine | 239.1 | 231.8 |
| HMDB00162 | L-Proline | 85.7 | 55.1 |
| HMDB00167 | L-Threonine | 119.1 | 99.1 |
| HMDB00168 | L-Asparagine | 60.4 | 30.9 |
| HMDB00172 | L-Isoleucine | 31.1 | 43.5 |
| HMDB00177 | L-Histidine | 45.1 | 37.5 |
| HMDB00182 | Lysine | 64.5 | 86.2 |
| HMDB00187 | L-Serine | 346.9 | 76.8 |
| HMDB00190 | L-Lactic acid | 591.8 | 646.0 |
| HMDB00191 | L-Aspartic acid | 46.2 | 0.0 |
| HMDB00214 | Ornithine | 0.0 | 22.3 |
| HMDB00243 | Pyruvic acid | 22.9 | 26.6 |
| HMDB00254 | Succinic acid | 4.2 | 4.3 |
| HMDB00357 | 3-Hydroxybutyric acid | 106.5 | 118.3 |
| HMDB00517 | L-Arginine | 64.6 | 76.4 |
| HMDB00562 | Creatinine | 53.7 | 49.7 |
| HMDB00641 | L-Glutamine | 290.8 | 324.9 |
| HMDB00687 | L-Leucine | 75.1 | 84.5 |
| HMDB00691 | Malonic acid | 10.7 | 14.5 |
| HMDB00696 | L-Methionine | 14.4 | 16.2 |
| HMDB00863 | Isopropanol | 7.1 | 6.5 |
| HMDB00883 | L-Valine | 126.9 | 142.1 |
| HMDB00929 | L-Tryptophan | 16.4 | 0.0 |
| HMDB01659 | Acetone | 30.1 | 30.6 |
| HMDB01873 | Isobutyric acid | 4.8 | 5.7 |
| HMDB01875 | Methanol | 91.2 | 86.6 |
| HMDB01881 | Propylene glycol | 6.5 | 9.1 |
| HMDB04983 | Dimethylsulfone | 1.2 | 3.3 |