Auxiliary Material: comp_gen_csf_5
Spectrum with Fit
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| HMDB ID | Compound Name | Bayesil (µM) | Expert (µM) | Truth (µM) |
|---|---|---|---|---|
| HMDB00177 | L-Histidine | 0.0 | 0.0 | 0.0 |
| HMDB00696 | L-Methionine | 0.0 | 0.0 | 0.0 |
| HMDB00267 | Pyroglutamic acid | 770.0 | 1166.7 | 693.1 |
| HMDB00754 | 3-Hydroxyisovaleric acid | 80.0 | 123.4 | 62.1 |
| HMDB00223 | Oxalacetic acid | 895.2 | 0.0 | 1061.3 |
| HMDB00243 | Pyruvic acid | 161.3 | 948.6 | 80.1 |
| HMDB00087 | Dimethylamine | 13.6 | 0.0 | 0.0 |
| HMDB00169 | Mannose | 1746.9 | 1177.7 | 744.0 |
| HMDB00182 | L-Lysine | 584.4 | 722.6 | 479.0 |
| HMDB00562 | Creatinine | 835.8 | 634.1 | 1043.7 |
| HMDB00187 | L-Serine | 541.8 | 884.8 | 741.1 |
| HMDB00044 | Ascorbic acid | 77.7 | 0.0 | 200.0 |
| HMDB00161 | L-Alanine | 216.5 | 183.3 | 200.0 |
| HMDB00167 | L-Threonine | 1042.3 | 1952.7 | 989.2 |
| HMDB00042 | Acetic acid | 398.5 | 388.7 | 403.2 |
| - | DSS | 1000.2 | 1000.2 | 1000.2 |
| HMDB00064 | Creatine | 663.2 | 760.1 | 534.6 |
| HMDB00060 | Acetoacetic acid | 215.6 | 212.0 | 236.2 |
| HMDB00142 | Formic acid | 1153.0 | 1023.9 | 1133.9 |
| HMDB00008 | 2-Hydroxybutyrate | 740.8 | 674.2 | 751.0 |
| HMDB00023 | 3-Hydroxyisobutyric acid | 47.5 | 0.0 | 43.6 |
| HMDB00407 | 2-Hydroxyisovaleric acid | 173.5 | 190.6 | 185.9 |
| HMDB00148 | L-Glutamic acid | 406.1 | 570.7 | 200.0 |
| HMDB00208 | 2-Oxoglutaric acid | 251.6 | 258.0 | 216.6 |
| HMDB00097 | Choline | 61.6 | 89.9 | 69.0 |
| HMDB04983 | Dimethyl sulfone | 49.2 | 57.2 | 35.6 |
| HMDB00687 | L-Leucine | 550.3 | 613.0 | 542.4 |
| HMDB00863 | Isopropanol | 2432.7 | 2383.6 | 2439.9 |
| HMDB00094 | Citric acid | 4719.9 | 4083.7 | 4708.9 |
| HMDB01659 | Acetone | 747.4 | 740.9 | 746.8 |
| HMDB00254 | Succinic acid | 91.6 | 76.8 | 101.3 |
| HMDB00929 | L-Tryptophan | 108.4 | 0.0 | 163.1 |
| HMDB00211 | Myoinositol | 1928.5 | 1250.2 | 2217.4 |
| HMDB00190 | L-Lactic acid | 33381.7 | 33811.8 | 33896.8 |
| HMDB00883 | L-Valine | 293.5 | 290.2 | 287.7 |
| HMDB02712 | 1,5-Anhydrosorbitol | 713.1 | 947.4 | 560.0 |
| HMDB01881 | Propylene glycol | 0.0 | 0.0 | 0.0 |
| HMDB00660 | Fructose | 4613.4 | 4477.7 | 4039.3 |
| HMDB00641 | L-Glutamine | 12601.5 | 12005.6 | 12661.2 |
| HMDB00172 | L-Isoleucine | 0.0 | 0.0 | 0.0 |
| HMDB00122 | Glucose | 73485.8 | 73573.2 | 74104.4 |
| HMDB00131 | Glycerol | 1087.9 | 0.0 | 1005.9 |
| HMDB01875 | Methanol | 317.4 | 423.2 | 305.3 |
| HMDB00019 | Alpha-ketoisovaleric acid | 0.0 | 0.0 | 21.9 |
| HMDB00357 | 3-Hydroxybutyric acid | 440.2 | 578.8 | 439.4 |
| HMDB00292 | Xanthine | 75.7 | 0.0 | 83.2 |
| HMDB00294 | Urea | 0.0 | 0.0 | 0.0 |
| HMDB00158 | L-Tyrosine | 0.0 | 0.0 | 0.0 |
| HMDB00159 | L-Phenylalanine | 360.7 | 430.0 | 359.3 |