Auxiliary Material: biological_serum_8
Spectrum with Fit
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Quantities
| HMDB ID | Compound Name | Bayesil (µM) | Expert (µM) |
|---|---|---|---|
| - | DSS | 794.3 | 794.3 |
| HMDB00001 | 1-Methylhistidine | 33.5 | 20.6 |
| HMDB00008 | 2-Hydroxybutyrate | 13.6 | 16.8 |
| HMDB00042 | Acetic acid | 33.2 | 41.2 |
| HMDB00043 | Betaine | 17.1 | 18.1 |
| HMDB00060 | Acetoacetate | 0.0 | 0.9 |
| HMDB00062 | L-Carnitine | 23.3 | 20.9 |
| HMDB00064 | Creatine | 14.1 | 22.3 |
| HMDB00094 | Citric acid | 79.3 | 72.1 |
| HMDB00097 | Choline | 6.1 | 7.6 |
| HMDB00108 | Ethanol | 16.7 | 17.5 |
| HMDB00122 | D-Glucose | 3161.2 | 3444.7 |
| HMDB00123 | Glycine | 177.7 | 198.0 |
| HMDB00131 | Glycerol | 102.9 | 88.0 |
| HMDB00142 | Formic acid | 9.4 | 5.5 |
| HMDB00148 | L-Glutamic acid | 90.8 | 98.1 |
| HMDB00157 | Hypoxanthine | 9.9 | 0.0 |
| HMDB00158 | L-Tyrosine | 49.3 | 42.1 |
| HMDB00159 | L-Phenylalanine | 35.7 | 35.4 |
| HMDB00161 | L-Alanine | 357.8 | 381.5 |
| HMDB00162 | L-Proline | 110.5 | 104.2 |
| HMDB00167 | L-Threonine | 141.6 | 123.1 |
| HMDB00168 | L-Asparagine | 60.5 | 0.0 |
| HMDB00172 | L-Isoleucine | 41.0 | 55.6 |
| HMDB00177 | L-Histidine | 37.5 | 40.6 |
| HMDB00182 | Lysine | 78.5 | 92.9 |
| HMDB00187 | L-Serine | 306.1 | 129.0 |
| HMDB00190 | L-Lactic acid | 808.7 | 919.4 |
| HMDB00191 | L-Aspartic acid | 35.1 | 0.0 |
| HMDB00214 | Ornithine | 0.0 | 29.3 |
| HMDB00243 | Pyruvic acid | 31.0 | 29.4 |
| HMDB00254 | Succinic acid | 2.3 | 2.4 |
| HMDB00357 | 3-Hydroxybutyric acid | 17.8 | 16.2 |
| HMDB00517 | L-Arginine | 53.1 | 65.6 |
| HMDB00562 | Creatinine | 52.6 | 53.8 |
| HMDB00641 | L-Glutamine | 298.0 | 281.3 |
| HMDB00687 | L-Leucine | 73.7 | 89.7 |
| HMDB00691 | Malonic acid | 7.9 | 11.6 |
| HMDB00696 | L-Methionine | 20.9 | 24.4 |
| HMDB00863 | Isopropanol | 14.1 | 13.6 |
| HMDB00883 | L-Valine | 125.7 | 138.5 |
| HMDB00929 | L-Tryptophan | 18.4 | 0.0 |
| HMDB01659 | Acetone | 10.6 | 10.0 |
| HMDB01873 | Isobutyric acid | 6.0 | 8.8 |
| HMDB01875 | Methanol | 95.9 | 95.2 |
| HMDB01881 | Propylene glycol | 4.1 | 4.4 |
| HMDB04983 | Dimethylsulfone | 1.7 | 3.2 |