Auxiliary Material: comp_gen_csf_3
Spectrum with Fit
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Quantities
| HMDB ID | Compound Name | Bayesil (µM) | Expert (µM) | Truth (µM) |
|---|---|---|---|---|
| HMDB00177 | L-Histidine | 443.6 | 521.1 | 481.2 |
| HMDB00696 | L-Methionine | 124.6 | 0.0 | 136.1 |
| HMDB00267 | Pyroglutamic acid | 340.2 | 471.6 | 279.6 |
| HMDB00754 | 3-Hydroxyisovaleric acid | 214.7 | 454.4 | 58.9 |
| HMDB00223 | Oxalacetic acid | 334.4 | 0.0 | 476.6 |
| HMDB00243 | Pyruvic acid | 1161.7 | 1098.6 | 1151.6 |
| HMDB00087 | Dimethylamine | 18.5 | 0.0 | 34.7 |
| HMDB00169 | Mannose | 980.8 | 0.0 | 459.7 |
| HMDB00182 | L-Lysine | 335.1 | 391.0 | 202.2 |
| HMDB00562 | Creatinine | 1003.9 | 938.3 | 1009.7 |
| HMDB00187 | L-Serine | 997.6 | 559.7 | 920.9 |
| HMDB00044 | Ascorbic acid | 491.3 | 0.0 | 200.3 |
| HMDB00161 | L-Alanine | 196.7 | 166.3 | 200.3 |
| HMDB00167 | L-Threonine | 1061.9 | 1101.9 | 1051.9 |
| HMDB00042 | Acetic acid | 2096.4 | 2079.6 | 2114.6 |
| - | DSS | 1001.4 | 1001.4 | 1001.4 |
| HMDB00064 | Creatine | 1292.1 | 1348.4 | 1376.9 |
| HMDB00060 | Acetoacetic acid | 266.3 | 276.9 | 242.9 |
| HMDB00142 | Formic acid | 777.0 | 734.5 | 796.0 |
| HMDB00008 | 2-Hydroxybutyrate | 146.1 | 119.3 | 145.4 |
| HMDB00023 | 3-Hydroxyisobutyric acid | 158.9 | 261.0 | 148.9 |
| HMDB00407 | 2-Hydroxyisovaleric acid | 80.6 | 0.0 | 95.5 |
| HMDB00148 | L-Glutamic acid | 399.8 | 859.1 | 200.3 |
| HMDB00208 | 2-Oxoglutaric acid | 191.6 | 0.0 | 163.2 |
| HMDB00097 | Choline | 114.0 | 109.5 | 108.9 |
| HMDB04983 | Dimethyl sulfone | 50.7 | 57.2 | 38.5 |
| HMDB00687 | L-Leucine | 341.3 | 251.3 | 334.1 |
| HMDB00863 | Isopropanol | 2305.5 | 2329.6 | 2303.8 |
| HMDB00094 | Citric acid | 6259.8 | 5411.0 | 6230.7 |
| HMDB01659 | Acetone | 295.2 | 280.8 | 291.8 |
| HMDB00254 | Succinic acid | 54.0 | 81.3 | 56.8 |
| HMDB00929 | L-Tryptophan | 188.5 | 0.0 | 208.4 |
| HMDB00211 | Myoinositol | 2292.7 | 2529.9 | 2454.2 |
| HMDB00190 | L-Lactic acid | 43570.3 | 44002.4 | 44416.9 |
| HMDB00883 | L-Valine | 0.0 | 0.0 | 0.0 |
| HMDB02712 | 1,5-Anhydrosorbitol | 603.4 | 306.6 | 287.5 |
| HMDB01881 | Propylene glycol | 51.6 | 0.0 | 0.0 |
| HMDB00660 | Fructose | 2160.3 | 1918.1 | 1916.2 |
| HMDB00641 | L-Glutamine | 10135.3 | 9651.7 | 10079.9 |
| HMDB00172 | L-Isoleucine | 183.7 | 145.2 | 184.2 |
| HMDB00122 | Glucose | 45875.6 | 44994.7 | 46778.6 |
| HMDB00131 | Glycerol | 892.2 | 306.7 | 636.8 |
| HMDB01875 | Methanol | 698.7 | 627.1 | 690.1 |
| HMDB00019 | Alpha-ketoisovaleric acid | 106.0 | 78.9 | 81.3 |
| HMDB00357 | 3-Hydroxybutyric acid | 1070.2 | 946.6 | 1041.4 |
| HMDB00292 | Xanthine | 232.1 | 0.0 | 226.1 |
| HMDB00294 | Urea | 0.0 | 0.0 | 0.0 |
| HMDB00158 | L-Tyrosine | 128.4 | 203.7 | 191.4 |
| HMDB00159 | L-Phenylalanine | 359.9 | 526.5 | 346.8 |