Auxiliary Material: biological_csf_1
Spectrum with Fit
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Quantities
| HMDB ID | Compound Name | Bayesil (µM) | Expert (µM) |
|---|---|---|---|
| - | DSS | 906.4 | 906.4 |
| HMDB00008 | 2-Hydroxybutyrate | 27.1 | 25.1 |
| HMDB00023 | 3-Hydroxyisobutyrate | 6.6 | 7.9 |
| HMDB00042 | Acetic acid | 71.3 | 70.2 |
| HMDB00060 | Acetoacetate | 8.4 | 4.7 |
| HMDB00064 | Creatine | 32.9 | 25.0 |
| HMDB00087 | Dimethylamine | 2.4 | 1.8 |
| HMDB00094 | Citric acid | 152.7 | 155.7 |
| HMDB00097 | Choline | 1.0 | 1.4 |
| HMDB00122 | D-Glucose | 1533.2 | 1604.3 |
| HMDB00131 | Glycerol | 133.9 | 112.5 |
| HMDB00142 | Formic acid | 27.2 | 25.3 |
| HMDB00158 | L-Tyrosine | 6.3 | 5.0 |
| HMDB00159 | L-Phenylalanine | 5.3 | 4.9 |
| HMDB00161 | L-Alanine | 17.9 | 16.5 |
| HMDB00167 | L-Threonine | 17.2 | 12.5 |
| HMDB00169 | Mannose | 0.0 | 17.1 |
| HMDB00172 | L-Isoleucine | 2.0 | 2.5 |
| HMDB00177 | L-Histidine | 7.1 | 7.8 |
| HMDB00182 | Lysine | 24.3 | 11.2 |
| HMDB00187 | L-Serine | 29.1 | 26.9 |
| HMDB00190 | L-Lactic acid | 891.0 | 978.5 |
| HMDB00211 | Myoinositol | 68.2 | 65.3 |
| HMDB00243 | Pyruvic acid | 0.5 | 0.8 |
| HMDB00254 | Succinic acid | 0.2 | 0.9 |
| HMDB00267 | Pyroglutamic acid | 45.1 | 50.2 |
| HMDB00292 | Xanthine | 2.3 | 1.6 |
| HMDB00357 | 3-Hydroxybutyric acid | 17.3 | 11.8 |
| HMDB00407 | 2-Hydroxyisovaleric acid | 6.1 | 5.3 |
| HMDB00562 | Creatinine | 30.8 | 35.8 |
| HMDB00641 | L-Glutamine | 335.7 | 293.9 |
| HMDB00660 | Fructose | 100.1 | 54.2 |
| HMDB00687 | L-Leucine | 5.8 | 6.3 |
| HMDB00696 | L-Methionine | 4.1 | 4.0 |
| HMDB00754 | 3-Hydroxyisovaleric acid | 3.1 | 1.9 |
| HMDB00863 | Isopropanol | 2.9 | 1.9 |
| HMDB00883 | L-Valine | 8.3 | 8.3 |
| HMDB00929 | L-Tryptophan | 2.5 | 0.0 |
| HMDB01659 | Acetone | 6.1 | 5.4 |
| HMDB01875 | Methanol | 462.4 | 473.9 |
| HMDB01881 | Propylene glycol | 2.4 | 1.5 |
| HMDB02712 | 1,5-Anhydrosorbitol | 75.9 | 55.8 |
| HMDB04983 | Dimethylsulfone | 7.0 | 5.7 |