Auxiliary Material: biological_serum_12
Spectrum with Fit
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Quantities
| HMDB ID | Compound Name | Bayesil (µM) | Expert (µM) |
|---|---|---|---|
| - | DSS | 798.0 | 798.0 |
| HMDB00001 | 1-Methylhistidine | 64.2 | 12.7 |
| HMDB00008 | 2-Hydroxybutyrate | 13.8 | 18.7 |
| HMDB00042 | Acetic acid | 44.8 | 49.4 |
| HMDB00043 | Betaine | 17.7 | 14.6 |
| HMDB00060 | Acetoacetate | 0.0 | 1.4 |
| HMDB00062 | L-Carnitine | 24.6 | 16.7 |
| HMDB00064 | Creatine | 35.4 | 42.6 |
| HMDB00094 | Citric acid | 73.3 | 61.2 |
| HMDB00097 | Choline | 5.2 | 6.6 |
| HMDB00108 | Ethanol | 15.0 | 11.0 |
| HMDB00122 | D-Glucose | 3313.3 | 3694.6 |
| HMDB00123 | Glycine | 131.3 | 146.8 |
| HMDB00131 | Glycerol | 49.8 | 59.4 |
| HMDB00142 | Formic acid | 17.5 | 13.5 |
| HMDB00148 | L-Glutamic acid | 48.1 | 73.0 |
| HMDB00157 | Hypoxanthine | 8.3 | 0.0 |
| HMDB00158 | L-Tyrosine | 35.6 | 32.8 |
| HMDB00159 | L-Phenylalanine | 39.8 | 40.7 |
| HMDB00161 | L-Alanine | 262.5 | 251.6 |
| HMDB00162 | L-Proline | 130.4 | 113.2 |
| HMDB00167 | L-Threonine | 100.5 | 98.3 |
| HMDB00168 | L-Asparagine | 0.0 | 0.0 |
| HMDB00172 | L-Isoleucine | 28.1 | 37.9 |
| HMDB00177 | L-Histidine | 26.4 | 57.2 |
| HMDB00182 | Lysine | 82.4 | 81.7 |
| HMDB00187 | L-Serine | 224.7 | 109.0 |
| HMDB00190 | L-Lactic acid | 2499.1 | 2815.0 |
| HMDB00191 | L-Aspartic acid | 43.7 | 0.0 |
| HMDB00214 | Ornithine | 0.0 | 26.4 |
| HMDB00243 | Pyruvic acid | 54.1 | 53.0 |
| HMDB00254 | Succinic acid | 1.6 | 2.1 |
| HMDB00357 | 3-Hydroxybutyric acid | 35.2 | 34.0 |
| HMDB00517 | L-Arginine | 51.8 | 60.0 |
| HMDB00562 | Creatinine | 34.1 | 36.7 |
| HMDB00641 | L-Glutamine | 282.3 | 286.4 |
| HMDB00687 | L-Leucine | 58.3 | 59.0 |
| HMDB00691 | Malonic acid | 11.9 | 9.6 |
| HMDB00696 | L-Methionine | 10.0 | 15.7 |
| HMDB00863 | Isopropanol | 8.8 | 6.3 |
| HMDB00883 | L-Valine | 111.0 | 126.3 |
| HMDB00929 | L-Tryptophan | 19.9 | 0.0 |
| HMDB01659 | Acetone | 16.1 | 14.7 |
| HMDB01873 | Isobutyric acid | 6.1 | 6.5 |
| HMDB01875 | Methanol | 78.4 | 81.5 |
| HMDB01881 | Propylene glycol | 6.4 | 4.5 |
| HMDB04983 | Dimethylsulfone | 4.0 | 5.0 |