Auxiliary Material: biological_csf_2
Spectrum with Fit
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| HMDB ID | Compound Name | Bayesil (µM) | Expert (µM) |
|---|---|---|---|
| - | DSS | 1001.4 | 1001.4 |
| HMDB00008 | 2-Hydroxybutyrate | 23.5 | 19.9 |
| HMDB00023 | 3-Hydroxyisobutyrate | 5.6 | 6.6 |
| HMDB00042 | Acetic acid | 85.7 | 87.2 |
| HMDB00060 | Acetoacetate | 8.8 | 5.1 |
| HMDB00064 | Creatine | 25.2 | 28.8 |
| HMDB00087 | Dimethylamine | 1.8 | 2.1 |
| HMDB00094 | Citric acid | 81.8 | 79.9 |
| HMDB00097 | Choline | 2.2 | 1.1 |
| HMDB00122 | D-Glucose | 1763.7 | 1979.7 |
| HMDB00131 | Glycerol | 128.3 | 115.7 |
| HMDB00142 | Formic acid | 23.4 | 20.9 |
| HMDB00158 | L-Tyrosine | 4.1 | 4.7 |
| HMDB00159 | L-Phenylalanine | 8.4 | 7.4 |
| HMDB00161 | L-Alanine | 16.6 | 17.3 |
| HMDB00167 | L-Threonine | 19.9 | 12.4 |
| HMDB00169 | Mannose | 0.0 | 14.1 |
| HMDB00172 | L-Isoleucine | 1.5 | 0.0 |
| HMDB00177 | L-Histidine | 2.3 | 0.0 |
| HMDB00182 | Lysine | 26.5 | 12.6 |
| HMDB00187 | L-Serine | 4.8 | 31.1 |
| HMDB00190 | L-Lactic acid | 909.0 | 813.6 |
| HMDB00211 | Myoinositol | 32.9 | 69.5 |
| HMDB00243 | Pyruvic acid | 1.7 | 0.0 |
| HMDB00254 | Succinic acid | 1.4 | 4.0 |
| HMDB00267 | Pyroglutamic acid | 76.5 | 64.6 |
| HMDB00292 | Xanthine | 1.0 | 0.0 |
| HMDB00357 | 3-Hydroxybutyric acid | 23.6 | 10.7 |
| HMDB00407 | 2-Hydroxyisovaleric acid | 3.7 | 3.5 |
| HMDB00562 | Creatinine | 37.2 | 29.6 |
| HMDB00641 | L-Glutamine | 245.8 | 219.7 |
| HMDB00660 | Fructose | 97.5 | 86.0 |
| HMDB00687 | L-Leucine | 5.2 | 5.6 |
| HMDB00696 | L-Methionine | 2.6 | 3.3 |
| HMDB00754 | 3-Hydroxyisovaleric acid | 1.5 | 1.8 |
| HMDB00863 | Isopropanol | 11.4 | 10.1 |
| HMDB00883 | L-Valine | 6.2 | 6.8 |
| HMDB00929 | L-Tryptophan | 4.1 | 0.0 |
| HMDB01659 | Acetone | 40.1 | 39.1 |
| HMDB01875 | Methanol | 745.1 | 768.4 |
| HMDB01881 | Propylene glycol | 3.1 | 4.6 |
| HMDB02712 | 1,5-Anhydrosorbitol | 65.3 | 64.2 |
| HMDB04983 | Dimethylsulfone | 4.3 | 0.0 |