Auxiliary Material: biological_csf_3
Spectrum with Fit
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Quantities
| HMDB ID | Compound Name | Bayesil (µM) | Expert (µM) |
|---|---|---|---|
| - | DSS | 902.3 | 902.3 |
| HMDB00008 | 2-Hydroxybutyrate | 24.9 | 24.3 |
| HMDB00023 | 3-Hydroxyisobutyrate | 5.4 | 7.0 |
| HMDB00042 | Acetic acid | 89.0 | 91.4 |
| HMDB00060 | Acetoacetate | 4.9 | 4.4 |
| HMDB00064 | Creatine | 30.2 | 27.0 |
| HMDB00087 | Dimethylamine | 0.5 | 1.3 |
| HMDB00094 | Citric acid | 146.8 | 148.6 |
| HMDB00097 | Choline | 1.7 | 1.3 |
| HMDB00122 | D-Glucose | 2113.3 | 2208.2 |
| HMDB00131 | Glycerol | 264.0 | 185.5 |
| HMDB00142 | Formic acid | 31.9 | 30.5 |
| HMDB00158 | L-Tyrosine | 6.6 | 4.6 |
| HMDB00159 | L-Phenylalanine | 7.2 | 7.5 |
| HMDB00161 | L-Alanine | 18.0 | 19.1 |
| HMDB00167 | L-Threonine | 26.8 | 13.8 |
| HMDB00169 | Mannose | 73.8 | 16.4 |
| HMDB00172 | L-Isoleucine | 0.9 | 1.8 |
| HMDB00177 | L-Histidine | 4.9 | 4.9 |
| HMDB00182 | Lysine | 14.6 | 10.9 |
| HMDB00187 | L-Serine | 62.1 | 28.6 |
| HMDB00190 | L-Lactic acid | 1034.5 | 1128.8 |
| HMDB00211 | Myoinositol | 76.4 | 72.9 |
| HMDB00243 | Pyruvic acid | 0.5 | 0.8 |
| HMDB00254 | Succinic acid | 0.0 | 1.5 |
| HMDB00267 | Pyroglutamic acid | 57.1 | 52.6 |
| HMDB00292 | Xanthine | 1.6 | 0.0 |
| HMDB00357 | 3-Hydroxybutyric acid | 22.4 | 13.2 |
| HMDB00407 | 2-Hydroxyisovaleric acid | 3.1 | 4.6 |
| HMDB00562 | Creatinine | 34.9 | 35.5 |
| HMDB00641 | L-Glutamine | 363.2 | 315.1 |
| HMDB00660 | Fructose | 95.9 | 78.6 |
| HMDB00687 | L-Leucine | 6.3 | 5.1 |
| HMDB00696 | L-Methionine | 4.0 | 2.3 |
| HMDB00754 | 3-Hydroxyisovaleric acid | 2.6 | 1.1 |
| HMDB00863 | Isopropanol | 13.7 | 12.3 |
| HMDB00883 | L-Valine | 6.4 | 6.9 |
| HMDB00929 | L-Tryptophan | 1.8 | 0.0 |
| HMDB01659 | Acetone | 49.4 | 48.0 |
| HMDB01875 | Methanol | 1057.4 | 1099.1 |
| HMDB01881 | Propylene glycol | 0.0 | 4.6 |
| HMDB02712 | 1,5-Anhydrosorbitol | 162.6 | 82.5 |
| HMDB04983 | Dimethylsulfone | 7.2 | 3.5 |