Auxiliary Material: biological_serum_29
Spectrum with Fit
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Quantities
| HMDB ID | Compound Name | Bayesil (µM) | Expert (µM) |
|---|---|---|---|
| - | DSS | 796.2 | 796.2 |
| HMDB00001 | 1-Methylhistidine | 47.1 | 24.6 |
| HMDB00008 | 2-Hydroxybutyrate | 15.7 | 19.6 |
| HMDB00042 | Acetic acid | 36.1 | 40.8 |
| HMDB00043 | Betaine | 8.7 | 15.6 |
| HMDB00060 | Acetoacetate | 0.0 | 3.5 |
| HMDB00062 | L-Carnitine | 16.3 | 14.5 |
| HMDB00064 | Creatine | 37.1 | 47.4 |
| HMDB00094 | Citric acid | 72.3 | 65.1 |
| HMDB00097 | Choline | 4.9 | 6.6 |
| HMDB00108 | Ethanol | 16.9 | 18.8 |
| HMDB00122 | D-Glucose | 3541.0 | 3547.5 |
| HMDB00123 | Glycine | 151.9 | 173.2 |
| HMDB00131 | Glycerol | 170.8 | 154.9 |
| HMDB00142 | Formic acid | 14.5 | 13.7 |
| HMDB00148 | L-Glutamic acid | 45.0 | 54.8 |
| HMDB00157 | Hypoxanthine | 6.4 | 0.0 |
| HMDB00158 | L-Tyrosine | 41.6 | 41.6 |
| HMDB00159 | L-Phenylalanine | 35.5 | 34.6 |
| HMDB00161 | L-Alanine | 223.2 | 220.5 |
| HMDB00162 | L-Proline | 102.4 | 75.9 |
| HMDB00167 | L-Threonine | 164.1 | 83.3 |
| HMDB00168 | L-Asparagine | 1.6 | 27.3 |
| HMDB00172 | L-Isoleucine | 33.6 | 48.6 |
| HMDB00177 | L-Histidine | 14.7 | 53.1 |
| HMDB00182 | Lysine | 95.7 | 85.9 |
| HMDB00187 | L-Serine | 212.9 | 81.1 |
| HMDB00190 | L-Lactic acid | 817.5 | 922.8 |
| HMDB00191 | L-Aspartic acid | 33.9 | 17.1 |
| HMDB00214 | Ornithine | 6.9 | 30.8 |
| HMDB00243 | Pyruvic acid | 31.7 | 30.3 |
| HMDB00254 | Succinic acid | 3.7 | 4.6 |
| HMDB00357 | 3-Hydroxybutyric acid | 20.0 | 17.6 |
| HMDB00517 | L-Arginine | 49.7 | 48.3 |
| HMDB00562 | Creatinine | 44.3 | 42.6 |
| HMDB00641 | L-Glutamine | 366.2 | 359.4 |
| HMDB00687 | L-Leucine | 65.8 | 77.6 |
| HMDB00691 | Malonic acid | 12.8 | 10.7 |
| HMDB00696 | L-Methionine | 10.2 | 10.4 |
| HMDB00863 | Isopropanol | 16.3 | 16.4 |
| HMDB00883 | L-Valine | 130.8 | 144.0 |
| HMDB00929 | L-Tryptophan | 9.7 | 0.0 |
| HMDB01659 | Acetone | 14.5 | 14.7 |
| HMDB01873 | Isobutyric acid | 4.5 | 7.4 |
| HMDB01875 | Methanol | 122.3 | 110.6 |
| HMDB01881 | Propylene glycol | 3.7 | 6.4 |
| HMDB04983 | Dimethylsulfone | 2.1 | 4.7 |