Auxiliary Material: biological_serum_31
Spectrum with Fit
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Quantities
| HMDB ID | Compound Name | Bayesil (µM) | Expert (µM) |
|---|---|---|---|
| - | DSS | 796.0 | 796.0 |
| HMDB00001 | 1-Methylhistidine | 35.7 | 22.4 |
| HMDB00008 | 2-Hydroxybutyrate | 8.2 | 11.2 |
| HMDB00042 | Acetic acid | 16.1 | 21.8 |
| HMDB00043 | Betaine | 24.5 | 26.5 |
| HMDB00060 | Acetoacetate | 0.0 | 1.3 |
| HMDB00062 | L-Carnitine | 22.0 | 19.6 |
| HMDB00064 | Creatine | 15.7 | 22.2 |
| HMDB00094 | Citric acid | 68.7 | 60.2 |
| HMDB00097 | Choline | 8.4 | 10.2 |
| HMDB00108 | Ethanol | 4.2 | 4.0 |
| HMDB00122 | D-Glucose | 3187.1 | 3262.3 |
| HMDB00123 | Glycine | 140.1 | 163.5 |
| HMDB00131 | Glycerol | 116.8 | 88.3 |
| HMDB00142 | Formic acid | 7.1 | 0.0 |
| HMDB00148 | L-Glutamic acid | 37.3 | 50.5 |
| HMDB00157 | Hypoxanthine | 6.1 | 0.0 |
| HMDB00158 | L-Tyrosine | 37.7 | 42.1 |
| HMDB00159 | L-Phenylalanine | 41.6 | 39.5 |
| HMDB00161 | L-Alanine | 269.1 | 266.4 |
| HMDB00162 | L-Proline | 100.5 | 107.6 |
| HMDB00167 | L-Threonine | 56.5 | 75.2 |
| HMDB00168 | L-Asparagine | 19.0 | 0.0 |
| HMDB00172 | L-Isoleucine | 28.1 | 40.0 |
| HMDB00177 | L-Histidine | 32.3 | 36.3 |
| HMDB00182 | Lysine | 70.8 | 75.8 |
| HMDB00187 | L-Serine | 235.4 | 86.5 |
| HMDB00190 | L-Lactic acid | 878.3 | 963.0 |
| HMDB00191 | L-Aspartic acid | 38.8 | 0.0 |
| HMDB00214 | Ornithine | 7.1 | 28.7 |
| HMDB00243 | Pyruvic acid | 45.7 | 45.1 |
| HMDB00254 | Succinic acid | 2.4 | 2.9 |
| HMDB00357 | 3-Hydroxybutyric acid | 15.3 | 12.5 |
| HMDB00517 | L-Arginine | 48.5 | 44.8 |
| HMDB00562 | Creatinine | 30.7 | 31.1 |
| HMDB00641 | L-Glutamine | 263.8 | 255.6 |
| HMDB00687 | L-Leucine | 60.5 | 62.5 |
| HMDB00691 | Malonic acid | 9.8 | 9.3 |
| HMDB00696 | L-Methionine | 14.7 | 16.6 |
| HMDB00863 | Isopropanol | 4.7 | 6.3 |
| HMDB00883 | L-Valine | 108.8 | 120.6 |
| HMDB00929 | L-Tryptophan | 9.2 | 0.0 |
| HMDB01659 | Acetone | 8.5 | 8.5 |
| HMDB01873 | Isobutyric acid | 3.1 | 4.6 |
| HMDB01875 | Methanol | 50.3 | 46.5 |
| HMDB01881 | Propylene glycol | 16.3 | 12.7 |
| HMDB04983 | Dimethylsulfone | 1.6 | 1.7 |