Auxiliary Material: def_mix_serum_n_csf_5
Spectrum with Fit
The spectra viewer shows the processed spectrum (black) and the fit (blue).
Details in the spectrum can be examined by zooming in on regions of interest
(Press Option or Alt and drag around an area; or use a scroll wheel to zoom
the X-axis and press Option or Alt while using a scroll wheel to zoom the
Y-axis). More info...
| HMDB ID | Compound Name | Bayesil (µM) | Expert (µM) |
|---|---|---|---|
| - | DSS | 873.4 | 873.4 |
| HMDB00019 | 2-Oxoisovalerate | 12.1 | 8.5 |
| HMDB00023 | 3-Hydroxyisobutyrate | 0.4 | 0.0 |
| HMDB00042 | Acetic acid | 49.7 | 46.7 |
| HMDB00043 | Betaine | 6.8 | 5.2 |
| HMDB00060 | Acetoacetate | 20.3 | 17.9 |
| HMDB00064 | Creatine | 21.7 | 14.1 |
| HMDB00087 | Dimethylamine | 9.1 | 6.7 |
| HMDB00094 | Citric acid | 67.2 | 70.0 |
| HMDB00097 | Choline | 11.2 | 9.3 |
| HMDB00108 | Ethanol | 592.4 | 625.8 |
| HMDB00122 | D-Glucose | 3046.5 | 3367.3 |
| HMDB00123 | Glycine | 63.8 | 69.7 |
| HMDB00131 | Glycerol | 819.0 | 604.2 |
| HMDB00142 | Formic acid | 36.7 | 33.5 |
| HMDB00148 | L-Glutamic acid | 41.6 | 52.1 |
| HMDB00157 | Hypoxanthine | 7.0 | 6.6 |
| HMDB00158 | L-Tyrosine | 26.5 | 27.6 |
| HMDB00159 | L-Phenylalanine | 39.2 | 41.1 |
| HMDB00161 | L-Alanine | 344.7 | 336.0 |
| HMDB00162 | L-Proline | 79.7 | 132.9 |
| HMDB00167 | L-Threonine | 49.8 | 62.8 |
| HMDB00172 | L-Isoleucine | 7.0 | 11.8 |
| HMDB00177 | L-Histidine | 64.2 | 69.2 |
| HMDB00182 | Lysine | 45.1 | 68.0 |
| HMDB00187 | L-Serine | 264.0 | 82.7 |
| HMDB00190 | L-Lactic acid | 1074.3 | 1119.6 |
| HMDB00191 | L-Aspartic acid | 48.0 | 10.4 |
| HMDB00208 | 2-Oxoglutaric acid | 1.0 | 3.9 |
| HMDB00211 | Myoinositol | 67.8 | 47.4 |
| HMDB00214 | Ornithine | 38.7 | 29.4 |
| HMDB00243 | Pyruvic acid | 29.6 | 33.7 |
| HMDB00254 | Succinic acid | 4.8 | 6.6 |
| HMDB00267 | Pyroglutamic acid | 151.8 | 167.9 |
| HMDB00292 | Xanthine | 8.0 | 11.0 |
| HMDB00357 | 3-Hydroxybutyric acid | 33.1 | 22.5 |
| HMDB00517 | L-Arginine | 62.9 | 75.9 |
| HMDB00562 | Creatinine | 12.1 | 36.2 |
| HMDB00641 | L-Glutamine | 43.3 | 68.8 |
| HMDB00660 | Fructose | 101.7 | 66.1 |
| HMDB00687 | L-Leucine | 48.2 | 52.3 |
| HMDB00691 | Malonic acid | 20.5 | 21.5 |
| HMDB00696 | L-Methionine | 15.3 | 13.2 |
| HMDB00754 | 3-Hydroxyisovaleric acid | 4.1 | 5.4 |
| HMDB00863 | Isopropanol | 29.0 | 40.2 |
| HMDB00883 | L-Valine | 82.7 | 94.6 |
| HMDB00929 | L-Tryptophan | 9.9 | 0.0 |
| HMDB01659 | Acetone | 46.8 | 46.3 |
| HMDB01873 | Isobutyric acid | 0.9 | 2.9 |
| HMDB01875 | Methanol | 115.5 | 123.3 |
| HMDB01881 | Propylene glycol | 7.1 | 9.4 |
| HMDB04983 | Dimethylsulfone | 6.4 | 3.7 |