Auxiliary Material: comp_gen_csf_1
Spectrum with Fit
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Quantities
| HMDB ID | Compound Name | Bayesil (µM) | Expert (µM) | Truth (µM) |
|---|---|---|---|---|
| HMDB00177 | L-Histidine | 341.4 | 484.9 | 336.8 |
| HMDB00696 | L-Methionine | 210.9 | 187.8 | 141.9 |
| HMDB00267 | Pyroglutamic acid | 217.0 | 402.3 | 214.5 |
| HMDB00754 | 3-Hydroxyisovaleric acid | 0.0 | 90.2 | 71.3 |
| HMDB00223 | Oxalacetic acid | 1321.6 | 0.0 | 313.2 |
| HMDB00243 | Pyruvic acid | 1172.2 | 2236.9 | 2095.9 |
| HMDB00087 | Dimethylamine | 51.9 | 0.0 | 54.0 |
| HMDB00169 | Mannose | 768.9 | 0.0 | 143.1 |
| HMDB00182 | L-Lysine | 852.8 | 882.8 | 846.5 |
| HMDB00562 | Creatinine | 642.4 | 775.4 | 730.1 |
| HMDB00187 | L-Serine | 586.5 | 776.2 | 655.8 |
| HMDB00044 | Ascorbic acid | 951.2 | 0.0 | 200.7 |
| HMDB00161 | L-Alanine | 209.8 | 177.0 | 200.7 |
| HMDB00167 | L-Threonine | 277.5 | 578.4 | 349.4 |
| HMDB00042 | Acetic acid | 1529.8 | 1564.4 | 1560.4 |
| - | DSS | 1003.5 | 1003.5 | 1003.5 |
| HMDB00064 | Creatine | 672.4 | 556.8 | 590.5 |
| HMDB00060 | Acetoacetic acid | 359.0 | 372.0 | 366.4 |
| HMDB00142 | Formic acid | 376.1 | 442.0 | 354.5 |
| HMDB00008 | 2-Hydroxybutyrate | 788.0 | 764.8 | 792.4 |
| HMDB00023 | 3-Hydroxyisobutyric acid | 73.9 | 0.0 | 87.6 |
| HMDB00407 | 2-Hydroxyisovaleric acid | 88.3 | 83.6 | 87.7 |
| HMDB00148 | L-Glutamic acid | 651.5 | 328.0 | 200.7 |
| HMDB00208 | 2-Oxoglutaric acid | 165.9 | 250.9 | 155.2 |
| HMDB00097 | Choline | 91.3 | 116.6 | 84.9 |
| HMDB04983 | Dimethyl sulfone | 56.4 | 47.3 | 52.8 |
| HMDB00687 | L-Leucine | 246.1 | 246.9 | 243.6 |
| HMDB00863 | Isopropanol | 730.3 | 2053.2 | 2182.5 |
| HMDB00094 | Citric acid | 1250.2 | 1273.2 | 1232.9 |
| HMDB01659 | Acetone | 574.6 | 578.4 | 572.1 |
| HMDB00254 | Succinic acid | 0.0 | 148.7 | 123.0 |
| HMDB00929 | L-Tryptophan | 0.0 | 141.0 | 114.0 |
| HMDB00211 | Myoinositol | 2401.8 | 2082.0 | 2132.2 |
| HMDB00190 | L-Lactic acid | 25725.0 | 25935.8 | 26039.5 |
| HMDB00883 | L-Valine | 327.7 | 295.4 | 308.6 |
| HMDB02712 | 1,5-Anhydrosorbitol | 891.3 | 477.0 | 340.6 |
| HMDB01881 | Propylene glycol | 1848.8 | 1794.8 | 1817.7 |
| HMDB00660 | Fructose | 4573.6 | 5171.5 | 4787.2 |
| HMDB00641 | L-Glutamine | 9067.9 | 8958.4 | 9590.7 |
| HMDB00172 | L-Isoleucine | 42.8 | 49.2 | 46.8 |
| HMDB00122 | Glucose | 44138.8 | 45451.2 | 45420.1 |
| HMDB00131 | Glycerol | 592.6 | 921.2 | 758.8 |
| HMDB01875 | Methanol | 1881.6 | 2338.2 | 2344.3 |
| HMDB00019 | Alpha-ketoisovaleric acid | 97.1 | 106.2 | 119.7 |
| HMDB00357 | 3-Hydroxybutyric acid | 3827.4 | 1612.2 | 1446.6 |
| HMDB00292 | Xanthine | 266.4 | 218.4 | 322.3 |
| HMDB00294 | Urea | 0.0 | 0.0 | 0.0 |
| HMDB00158 | L-Tyrosine | 644.9 | 672.7 | 648.2 |
| HMDB00159 | L-Phenylalanine | 0.0 | 0.0 | 0.0 |