Auxiliary Material: biological_csf_4
Spectrum with Fit
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Quantities
| HMDB ID | Compound Name | Bayesil (µM) | Expert (µM) |
|---|---|---|---|
| - | DSS | 974.6 | 974.6 |
| HMDB00008 | 2-Hydroxybutyrate | 32.6 | 31.9 |
| HMDB00023 | 3-Hydroxyisobutyrate | 7.9 | 10.4 |
| HMDB00042 | Acetic acid | 80.9 | 83.5 |
| HMDB00060 | Acetoacetate | 10.1 | 8.1 |
| HMDB00064 | Creatine | 39.6 | 32.5 |
| HMDB00087 | Dimethylamine | 2.9 | 2.6 |
| HMDB00094 | Citric acid | 162.3 | 126.2 |
| HMDB00097 | Choline | 0.6 | 1.1 |
| HMDB00122 | D-Glucose | 1861.7 | 2098.5 |
| HMDB00131 | Glycerol | 95.9 | 86.1 |
| HMDB00142 | Formic acid | 21.4 | 20.1 |
| HMDB00158 | L-Tyrosine | 5.6 | 5.6 |
| HMDB00159 | L-Phenylalanine | 7.4 | 7.1 |
| HMDB00161 | L-Alanine | 18.8 | 20.4 |
| HMDB00167 | L-Threonine | 17.2 | 24.9 |
| HMDB00169 | Mannose | 0.0 | 13.9 |
| HMDB00172 | L-Isoleucine | 1.3 | 2.1 |
| HMDB00177 | L-Histidine | 4.7 | 0.0 |
| HMDB00182 | Lysine | 18.7 | 15.5 |
| HMDB00187 | L-Serine | 62.8 | 52.0 |
| HMDB00190 | L-Lactic acid | 1065.1 | 1093.9 |
| HMDB00211 | Myoinositol | 72.7 | 89.3 |
| HMDB00243 | Pyruvic acid | 0.1 | 0.4 |
| HMDB00254 | Succinic acid | 1.2 | 2.1 |
| HMDB00267 | Pyroglutamic acid | 87.3 | 83.5 |
| HMDB00292 | Xanthine | 1.2 | 0.0 |
| HMDB00357 | 3-Hydroxybutyric acid | 20.8 | 15.1 |
| HMDB00407 | 2-Hydroxyisovaleric acid | 6.5 | 6.8 |
| HMDB00562 | Creatinine | 37.9 | 44.6 |
| HMDB00641 | L-Glutamine | 338.7 | 324.9 |
| HMDB00660 | Fructose | 47.5 | 108.8 |
| HMDB00687 | L-Leucine | 6.9 | 6.7 |
| HMDB00696 | L-Methionine | 4.7 | 3.3 |
| HMDB00754 | 3-Hydroxyisovaleric acid | 1.8 | 3.0 |
| HMDB00863 | Isopropanol | 2.4 | 1.0 |
| HMDB00883 | L-Valine | 9.6 | 9.8 |
| HMDB00929 | L-Tryptophan | 3.8 | 0.0 |
| HMDB01659 | Acetone | 3.6 | 3.5 |
| HMDB01875 | Methanol | 129.7 | 158.1 |
| HMDB01881 | Propylene glycol | 3.9 | 0.0 |
| HMDB02712 | 1,5-Anhydrosorbitol | 72.9 | 73.1 |
| HMDB04983 | Dimethylsulfone | 5.3 | 0.0 |