Auxiliary Material: biological_serum_5
Spectrum with Fit
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| HMDB ID | Compound Name | Bayesil (µM) | Expert (µM) |
|---|---|---|---|
| - | DSS | 797.7 | 797.7 |
| HMDB00001 | 1-Methylhistidine | 73.9 | 21.8 |
| HMDB00008 | 2-Hydroxybutyrate | 10.4 | 11.9 |
| HMDB00042 | Acetic acid | 42.6 | 44.5 |
| HMDB00043 | Betaine | 13.0 | 17.8 |
| HMDB00060 | Acetoacetate | 3.9 | 3.4 |
| HMDB00062 | L-Carnitine | 20.9 | 13.4 |
| HMDB00064 | Creatine | 17.6 | 24.9 |
| HMDB00094 | Citric acid | 65.3 | 58.9 |
| HMDB00097 | Choline | 7.1 | 6.3 |
| HMDB00108 | Ethanol | 18.0 | 7.2 |
| HMDB00122 | D-Glucose | 3475.7 | 3444.3 |
| HMDB00123 | Glycine | 165.3 | 192.3 |
| HMDB00131 | Glycerol | 98.4 | 64.1 |
| HMDB00142 | Formic acid | 9.7 | 0.0 |
| HMDB00148 | L-Glutamic acid | 72.3 | 82.0 |
| HMDB00157 | Hypoxanthine | 11.7 | 0.0 |
| HMDB00158 | L-Tyrosine | 29.8 | 29.0 |
| HMDB00159 | L-Phenylalanine | 37.1 | 32.1 |
| HMDB00161 | L-Alanine | 198.0 | 200.4 |
| HMDB00162 | L-Proline | 114.9 | 100.4 |
| HMDB00167 | L-Threonine | 113.4 | 71.6 |
| HMDB00168 | L-Asparagine | 0.0 | 0.0 |
| HMDB00172 | L-Isoleucine | 24.9 | 33.6 |
| HMDB00177 | L-Histidine | 17.5 | 36.1 |
| HMDB00182 | Lysine | 70.6 | 65.6 |
| HMDB00187 | L-Serine | 125.9 | 97.3 |
| HMDB00190 | L-Lactic acid | 507.9 | 565.9 |
| HMDB00191 | L-Aspartic acid | 35.0 | 0.0 |
| HMDB00214 | Ornithine | 1.7 | 24.4 |
| HMDB00243 | Pyruvic acid | 33.4 | 34.9 |
| HMDB00254 | Succinic acid | 3.1 | 2.6 |
| HMDB00357 | 3-Hydroxybutyric acid | 21.8 | 21.4 |
| HMDB00517 | L-Arginine | 53.5 | 56.3 |
| HMDB00562 | Creatinine | 36.7 | 33.9 |
| HMDB00641 | L-Glutamine | 258.3 | 271.2 |
| HMDB00687 | L-Leucine | 45.0 | 52.1 |
| HMDB00691 | Malonic acid | 8.2 | 12.5 |
| HMDB00696 | L-Methionine | 9.5 | 12.0 |
| HMDB00863 | Isopropanol | 9.0 | 6.0 |
| HMDB00883 | L-Valine | 91.0 | 100.3 |
| HMDB00929 | L-Tryptophan | 17.4 | 0.0 |
| HMDB01659 | Acetone | 22.8 | 22.5 |
| HMDB01873 | Isobutyric acid | 4.0 | 4.0 |
| HMDB01875 | Methanol | 46.6 | 41.1 |
| HMDB01881 | Propylene glycol | 7.8 | 5.1 |
| HMDB04983 | Dimethylsulfone | 3.5 | 6.4 |