Auxiliary Material: biological_serum_11
Spectrum with Fit
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| HMDB ID | Compound Name | Bayesil (µM) | Expert (µM) |
|---|---|---|---|
| - | DSS | 792.9 | 792.9 |
| HMDB00001 | 1-Methylhistidine | 39.4 | 26.6 |
| HMDB00008 | 2-Hydroxybutyrate | 30.7 | 32.3 |
| HMDB00042 | Acetic acid | 47.5 | 56.6 |
| HMDB00043 | Betaine | 16.0 | 14.6 |
| HMDB00060 | Acetoacetate | 0.0 | 2.9 |
| HMDB00062 | L-Carnitine | 27.2 | 21.1 |
| HMDB00064 | Creatine | 48.2 | 58.2 |
| HMDB00094 | Citric acid | 79.6 | 69.4 |
| HMDB00097 | Choline | 16.0 | 18.3 |
| HMDB00108 | Ethanol | 12.9 | 6.0 |
| HMDB00122 | D-Glucose | 3780.8 | 3806.1 |
| HMDB00123 | Glycine | 72.2 | 98.5 |
| HMDB00131 | Glycerol | 153.1 | 155.6 |
| HMDB00142 | Formic acid | 18.1 | 10.6 |
| HMDB00148 | L-Glutamic acid | 96.5 | 85.1 |
| HMDB00157 | Hypoxanthine | 8.8 | 0.0 |
| HMDB00158 | L-Tyrosine | 59.7 | 64.9 |
| HMDB00159 | L-Phenylalanine | 50.8 | 55.6 |
| HMDB00161 | L-Alanine | 284.5 | 289.0 |
| HMDB00162 | L-Proline | 96.5 | 96.8 |
| HMDB00167 | L-Threonine | 133.4 | 110.5 |
| HMDB00168 | L-Asparagine | 49.5 | 0.0 |
| HMDB00172 | L-Isoleucine | 55.0 | 70.4 |
| HMDB00177 | L-Histidine | 32.6 | 33.8 |
| HMDB00182 | Lysine | 121.8 | 112.3 |
| HMDB00187 | L-Serine | 272.1 | 113.9 |
| HMDB00190 | L-Lactic acid | 1094.0 | 1212.9 |
| HMDB00191 | L-Aspartic acid | 39.8 | 0.0 |
| HMDB00214 | Ornithine | 0.0 | 30.4 |
| HMDB00243 | Pyruvic acid | 25.4 | 27.7 |
| HMDB00254 | Succinic acid | 2.8 | 3.2 |
| HMDB00357 | 3-Hydroxybutyric acid | 21.3 | 21.9 |
| HMDB00517 | L-Arginine | 78.4 | 92.2 |
| HMDB00562 | Creatinine | 33.9 | 33.4 |
| HMDB00641 | L-Glutamine | 308.5 | 292.3 |
| HMDB00687 | L-Leucine | 100.2 | 94.3 |
| HMDB00691 | Malonic acid | 8.9 | 12.9 |
| HMDB00696 | L-Methionine | 21.8 | 20.2 |
| HMDB00863 | Isopropanol | 12.2 | 12.4 |
| HMDB00883 | L-Valine | 174.2 | 189.5 |
| HMDB00929 | L-Tryptophan | 15.7 | 0.0 |
| HMDB01659 | Acetone | 17.3 | 17.9 |
| HMDB01873 | Isobutyric acid | 11.0 | 11.5 |
| HMDB01875 | Methanol | 51.3 | 51.7 |
| HMDB01881 | Propylene glycol | 6.2 | 6.3 |
| HMDB04983 | Dimethylsulfone | 4.3 | 7.1 |