Auxiliary Material: comp_gen_csf_2
Spectrum with Fit
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Quantities
| HMDB ID | Compound Name | Bayesil (µM) | Expert (µM) | Truth (µM) |
|---|---|---|---|---|
| HMDB00177 | L-Histidine | 0.0 | 0.0 | 0.0 |
| HMDB00696 | L-Methionine | 52.1 | 0.0 | 60.6 |
| HMDB00267 | Pyroglutamic acid | 1052.0 | 1704.6 | 1139.4 |
| HMDB00754 | 3-Hydroxyisovaleric acid | 0.0 | 0.0 | 100.1 |
| HMDB00223 | Oxalacetic acid | 638.2 | 668.0 | 708.6 |
| HMDB00243 | Pyruvic acid | 1459.8 | 1738.3 | 1685.3 |
| HMDB00087 | Dimethylamine | 26.0 | 24.8 | 25.1 |
| HMDB00169 | Mannose | 859.7 | 0.0 | 126.8 |
| HMDB00182 | L-Lysine | 636.9 | 596.3 | 611.2 |
| HMDB00562 | Creatinine | 1043.2 | 1066.1 | 1041.1 |
| HMDB00187 | L-Serine | 480.0 | 528.7 | 625.1 |
| HMDB00044 | Ascorbic acid | 449.3 | 202.5 | 200.5 |
| HMDB00161 | L-Alanine | 202.3 | 166.9 | 200.5 |
| HMDB00167 | L-Threonine | 619.3 | 816.9 | 624.2 |
| HMDB00042 | Acetic acid | 2072.8 | 2048.7 | 2089.6 |
| - | DSS | 1002.4 | 1002.4 | 1002.4 |
| HMDB00064 | Creatine | 726.5 | 757.8 | 725.0 |
| HMDB00060 | Acetoacetic acid | 22.0 | 35.8 | 0.0 |
| HMDB00142 | Formic acid | 13.7 | 0.0 | 0.0 |
| HMDB00008 | 2-Hydroxybutyrate | 1026.6 | 914.0 | 1032.6 |
| HMDB00023 | 3-Hydroxyisobutyric acid | 43.6 | 0.0 | 38.6 |
| HMDB00407 | 2-Hydroxyisovaleric acid | 177.0 | 136.9 | 181.4 |
| HMDB00148 | L-Glutamic acid | 587.8 | 440.5 | 200.5 |
| HMDB00208 | 2-Oxoglutaric acid | 106.1 | 0.0 | 0.0 |
| HMDB00097 | Choline | 69.2 | 70.4 | 72.5 |
| HMDB04983 | Dimethyl sulfone | 42.7 | 28.5 | 32.6 |
| HMDB00687 | L-Leucine | 97.8 | 129.8 | 90.1 |
| HMDB00863 | Isopropanol | 299.3 | 1316.7 | 1329.8 |
| HMDB00094 | Citric acid | 3119.2 | 3094.8 | 3103.2 |
| HMDB01659 | Acetone | 14.6 | 0.0 | 0.0 |
| HMDB00254 | Succinic acid | 78.4 | 82.6 | 83.3 |
| HMDB00929 | L-Tryptophan | 78.7 | 0.0 | 105.4 |
| HMDB00211 | Myoinositol | 864.0 | 816.7 | 1154.4 |
| HMDB00190 | L-Lactic acid | 26141.6 | 25975.5 | 26238.1 |
| HMDB00883 | L-Valine | 619.2 | 584.2 | 622.7 |
| HMDB02712 | 1,5-Anhydrosorbitol | 731.0 | 514.4 | 389.7 |
| HMDB01881 | Propylene glycol | 1560.2 | 1507.7 | 1580.4 |
| HMDB00660 | Fructose | 4013.7 | 2630.5 | 3838.3 |
| HMDB00641 | L-Glutamine | 13259.8 | 12806.4 | 13353.3 |
| HMDB00172 | L-Isoleucine | 226.7 | 203.2 | 214.9 |
| HMDB00122 | Glucose | 68878.2 | 68238.5 | 69514.0 |
| HMDB00131 | Glycerol | 700.2 | 713.9 | 699.6 |
| HMDB01875 | Methanol | 0.0 | 0.0 | 0.0 |
| HMDB00019 | Alpha-ketoisovaleric acid | 115.1 | 61.1 | 103.5 |
| HMDB00357 | 3-Hydroxybutyric acid | 1948.2 | 596.5 | 686.8 |
| HMDB00292 | Xanthine | 312.5 | 395.3 | 337.9 |
| HMDB00294 | Urea | 0.0 | 0.0 | 0.0 |
| HMDB00158 | L-Tyrosine | 268.0 | 327.7 | 295.0 |
| HMDB00159 | L-Phenylalanine | 392.6 | 429.4 | 407.0 |