Auxiliary Material: def_mix_csf_3
Spectrum with Fit
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HMDB ID | Compound Name | Bayesil (µM) | Expert (µM) |
---|---|---|---|
- | DSS | 875.7 | 875.7 |
HMDB00008 | 2-Hydroxybutyrate | 4.6 | 0.0 |
HMDB00019 | 2-Oxoisovalerate | 9.8 | 4.9 |
HMDB00023 | 3-Hydroxyisobutyrate | 2.6 | 0.0 |
HMDB00042 | Acetic acid | 44.7 | 45.0 |
HMDB00060 | Acetoacetate | 9.9 | 7.7 |
HMDB00064 | Creatine | 23.3 | 18.4 |
HMDB00087 | Dimethylamine | 3.9 | 0.0 |
HMDB00094 | Citric acid | 222.7 | 253.9 |
HMDB00097 | Choline | 2.0 | 2.7 |
HMDB00122 | D-Glucose | 2124.1 | 2239.2 |
HMDB00131 | Glycerol | 39.2 | 30.9 |
HMDB00142 | Formic acid | 39.3 | 35.2 |
HMDB00148 | L-Glutamic acid | 0.0 | 13.8 |
HMDB00158 | L-Tyrosine | 9.5 | 8.7 |
HMDB00159 | L-Phenylalanine | 10.9 | 13.3 |
HMDB00161 | L-Alanine | 42.0 | 43.3 |
HMDB00167 | L-Threonine | 20.3 | 24.0 |
HMDB00172 | L-Isoleucine | 4.2 | 3.0 |
HMDB00177 | L-Histidine | 13.0 | 12.2 |
HMDB00182 | Lysine | 22.8 | 18.7 |
HMDB00187 | L-Serine | 85.8 | 5.0 |
HMDB00190 | L-Lactic acid | 1268.4 | 1396.0 |
HMDB00208 | 2-Oxoglutaric acid | 5.2 | 4.5 |
HMDB00211 | Myoinositol | 44.4 | 51.2 |
HMDB00243 | Pyruvic acid | 41.0 | 42.8 |
HMDB00254 | Succinic acid | 4.5 | 0.6 |
HMDB00267 | Pyroglutamic acid | 205.0 | 244.7 |
HMDB00292 | Xanthine | 14.6 | 16.6 |
HMDB00357 | 3-Hydroxybutyric acid | 10.4 | 7.8 |
HMDB00407 | 2-Hydroxyisovaleric acid | 12.2 | 10.9 |
HMDB00562 | Creatinine | 19.8 | 22.8 |
HMDB00641 | L-Glutamine | 107.4 | 130.7 |
HMDB00660 | Fructose | 200.2 | 219.4 |
HMDB00687 | L-Leucine | 11.6 | 12.0 |
HMDB00696 | L-Methionine | 5.2 | 5.0 |
HMDB00754 | 3-Hydroxyisovaleric acid | 4.2 | 5.2 |
HMDB00863 | Isopropanol | 19.7 | 18.3 |
HMDB00883 | L-Valine | 16.9 | 14.7 |
HMDB00929 | L-Tryptophan | 6.7 | 0.0 |
HMDB01659 | Acetone | 17.2 | 15.4 |
HMDB01875 | Methanol | 97.4 | 98.6 |
HMDB01881 | Propylene glycol | 17.9 | 13.1 |
HMDB04983 | Dimethylsulfone | 7.0 | 2.5 |