Auxiliary Material: biological_serum_49
Spectrum with Fit
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Quantities
| HMDB ID | Compound Name | Bayesil (µM) | Expert (µM) |
|---|---|---|---|
| - | DSS | 795.7 | 795.7 |
| HMDB00001 | 1-Methylhistidine | 35.4 | 13.4 |
| HMDB00008 | 2-Hydroxybutyrate | 16.1 | 19.3 |
| HMDB00042 | Acetic acid | 41.6 | 48.7 |
| HMDB00043 | Betaine | 21.2 | 17.2 |
| HMDB00060 | Acetoacetate | 1.9 | 1.4 |
| HMDB00062 | L-Carnitine | 23.1 | 18.2 |
| HMDB00064 | Creatine | 28.0 | 36.3 |
| HMDB00094 | Citric acid | 98.2 | 69.9 |
| HMDB00097 | Choline | 7.9 | 7.5 |
| HMDB00108 | Ethanol | 19.8 | 14.4 |
| HMDB00122 | D-Glucose | 2629.5 | 2818.8 |
| HMDB00123 | Glycine | 100.6 | 114.6 |
| HMDB00131 | Glycerol | 92.8 | 61.3 |
| HMDB00142 | Formic acid | 10.8 | 0.0 |
| HMDB00148 | L-Glutamic acid | 61.9 | 71.5 |
| HMDB00157 | Hypoxanthine | 8.9 | 0.0 |
| HMDB00158 | L-Tyrosine | 45.7 | 42.2 |
| HMDB00159 | L-Phenylalanine | 40.4 | 46.4 |
| HMDB00161 | L-Alanine | 285.3 | 282.7 |
| HMDB00162 | L-Proline | 135.4 | 112.8 |
| HMDB00167 | L-Threonine | 96.5 | 109.8 |
| HMDB00168 | L-Asparagine | 10.8 | 0.0 |
| HMDB00172 | L-Isoleucine | 32.7 | 45.9 |
| HMDB00177 | L-Histidine | 52.4 | 46.8 |
| HMDB00182 | Lysine | 121.1 | 124.0 |
| HMDB00187 | L-Serine | 211.5 | 83.8 |
| HMDB00190 | L-Lactic acid | 1860.8 | 2075.9 |
| HMDB00191 | L-Aspartic acid | 29.8 | 0.0 |
| HMDB00214 | Ornithine | 0.0 | 21.8 |
| HMDB00243 | Pyruvic acid | 75.4 | 74.7 |
| HMDB00254 | Succinic acid | 2.6 | 3.0 |
| HMDB00357 | 3-Hydroxybutyric acid | 22.6 | 19.2 |
| HMDB00517 | L-Arginine | 55.9 | 88.0 |
| HMDB00562 | Creatinine | 51.5 | 44.7 |
| HMDB00641 | L-Glutamine | 239.2 | 234.2 |
| HMDB00687 | L-Leucine | 68.1 | 72.2 |
| HMDB00691 | Malonic acid | 1.6 | 4.8 |
| HMDB00696 | L-Methionine | 16.3 | 14.1 |
| HMDB00863 | Isopropanol | 5.6 | 4.9 |
| HMDB00883 | L-Valine | 142.3 | 164.0 |
| HMDB00929 | L-Tryptophan | 7.0 | 0.0 |
| HMDB01659 | Acetone | 15.4 | 15.5 |
| HMDB01873 | Isobutyric acid | 7.1 | 8.8 |
| HMDB01875 | Methanol | 101.9 | 97.9 |
| HMDB01881 | Propylene glycol | 7.8 | 5.0 |
| HMDB04983 | Dimethylsulfone | 0.2 | 2.0 |