Auxiliary Material: def_mix_csf_5
Spectrum with Fit
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| HMDB ID | Compound Name | Bayesil (µM) | Expert (µM) |
|---|---|---|---|
| - | DSS | 874.0 | 874.0 |
| HMDB00008 | 2-Hydroxybutyrate | 5.6 | 0.0 |
| HMDB00019 | 2-Oxoisovalerate | 9.2 | 4.8 |
| HMDB00023 | 3-Hydroxyisobutyrate | 1.8 | 0.0 |
| HMDB00042 | Acetic acid | 46.0 | 45.4 |
| HMDB00060 | Acetoacetate | 9.2 | 7.8 |
| HMDB00064 | Creatine | 28.6 | 21.1 |
| HMDB00087 | Dimethylamine | 4.4 | 0.0 |
| HMDB00094 | Citric acid | 217.1 | 230.1 |
| HMDB00097 | Choline | 3.5 | 3.8 |
| HMDB00122 | D-Glucose | 2081.7 | 2215.0 |
| HMDB00131 | Glycerol | 88.9 | 33.0 |
| HMDB00142 | Formic acid | 37.8 | 35.3 |
| HMDB00148 | L-Glutamic acid | 11.5 | 8.5 |
| HMDB00158 | L-Tyrosine | 11.3 | 10.8 |
| HMDB00159 | L-Phenylalanine | 12.7 | 11.6 |
| HMDB00161 | L-Alanine | 41.4 | 41.8 |
| HMDB00167 | L-Threonine | 24.9 | 21.9 |
| HMDB00172 | L-Isoleucine | 2.7 | 3.2 |
| HMDB00177 | L-Histidine | 17.1 | 16.8 |
| HMDB00182 | Lysine | 31.7 | 20.2 |
| HMDB00187 | L-Serine | 212.9 | 8.4 |
| HMDB00190 | L-Lactic acid | 1224.1 | 1341.7 |
| HMDB00208 | 2-Oxoglutaric acid | 15.5 | 4.5 |
| HMDB00211 | Myoinositol | 65.6 | 47.6 |
| HMDB00243 | Pyruvic acid | 33.1 | 39.7 |
| HMDB00254 | Succinic acid | 3.7 | 2.6 |
| HMDB00267 | Pyroglutamic acid | 228.6 | 245.5 |
| HMDB00292 | Xanthine | 10.6 | 15.6 |
| HMDB00357 | 3-Hydroxybutyric acid | 12.9 | 8.2 |
| HMDB00407 | 2-Hydroxyisovaleric acid | 17.7 | 13.8 |
| HMDB00562 | Creatinine | 15.2 | 21.9 |
| HMDB00641 | L-Glutamine | 106.1 | 129.3 |
| HMDB00660 | Fructose | 161.7 | 160.1 |
| HMDB00687 | L-Leucine | 10.3 | 13.0 |
| HMDB00696 | L-Methionine | 4.7 | 5.5 |
| HMDB00754 | 3-Hydroxyisovaleric acid | 4.7 | 5.3 |
| HMDB00863 | Isopropanol | 20.5 | 18.0 |
| HMDB00883 | L-Valine | 13.6 | 13.8 |
| HMDB00929 | L-Tryptophan | 5.2 | 0.0 |
| HMDB01659 | Acetone | 16.8 | 15.6 |
| HMDB01875 | Methanol | 92.5 | 92.5 |
| HMDB01881 | Propylene glycol | 18.0 | 13.6 |
| HMDB04983 | Dimethylsulfone | 8.0 | 2.9 |