Auxiliary Material: comp_gen_serum_5
Spectrum with Fit
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Quantities
| HMDB ID | Compound Name | Bayesil (µM) | Expert (µM) | Truth (µM) |
|---|---|---|---|---|
| HMDB00177 | L-Histidine | 1148.1 | 1395.0 | 1211.6 |
| HMDB00696 | L-Methionine | 301.2 | 309.2 | 316.9 |
| HMDB00691 | Malonic acid | 113.0 | 0.0 | 126.9 |
| HMDB00094 | Citric acid | 955.1 | 732.2 | 941.0 |
| HMDB00254 | Succinic acid | 98.6 | 106.4 | 100.0 |
| HMDB00243 | Pyruvic acid | 653.0 | 585.2 | 642.1 |
| HMDB00168 | L-Asparagine | 807.9 | 704.7 | 750.4 |
| HMDB00562 | Creatinine | 1047.3 | 1023.8 | 1005.5 |
| HMDB00187 | L-Serine | 1565.7 | 1518.8 | 1514.4 |
| HMDB00108 | Ethanol | 137.3 | 42.4 | 100.0 |
| HMDB00162 | L-Proline | 1267.8 | 1111.1 | 1326.9 |
| HMDB00161 | L-Alanine | 4901.9 | 4704.7 | 4918.6 |
| HMDB00167 | L-Threonine | 926.5 | 1067.1 | 954.3 |
| HMDB00042 | Acetic acid | 461.4 | 586.3 | 457.2 |
| HMDB00043 | Betaine | 821.5 | 913.6 | 795.2 |
| - | DSS | 1000.5 | 1000.5 | 1000.5 |
| HMDB00001 | 1-Methylhistidine | 259.5 | 0.0 | 100.0 |
| HMDB00064 | Creatine | 463.3 | 497.2 | 448.5 |
| HMDB00062 | L-Carnitine | 509.9 | 626.5 | 485.5 |
| HMDB00060 | Acetoacetic acid | 575.5 | 526.3 | 574.0 |
| HMDB00142 | Formic acid | 578.0 | 581.5 | 573.6 |
| HMDB00008 | 2-Hydroxybutyrate | 451.2 | 427.9 | 441.9 |
| HMDB00123 | Glycine | 5492.7 | 5378.3 | 5458.3 |
| HMDB00148 | L-Glutamic acid | 1075.0 | 1148.7 | 986.5 |
| HMDB00097 | Choline | 937.5 | 924.1 | 924.1 |
| HMDB04983 | Dimethyl sulfone | 106.5 | 105.7 | 100.0 |
| HMDB00687 | L-Leucine | 1081.9 | 995.6 | 1078.1 |
| HMDB00863 | Isopropanol | 0.0 | 0.0 | 773.3 |
| HMDB00157 | Hypoxanthine | 300.7 | 299.3 | 295.2 |
| HMDB00182 | L-Lysine | 1679.6 | 1748.3 | 1663.4 |
| HMDB01659 | Acetone | 245.8 | 234.2 | 239.0 |
| HMDB00517 | L-Arginine | 1089.8 | 800.8 | 1053.7 |
| HMDB00929 | L-Tryptophan | 513.2 | 571.1 | 545.6 |
| HMDB00214 | Ornithine | 502.0 | 441.0 | 495.0 |
| HMDB00190 | L-Lactic acid | 12988.7 | 13090.8 | 13023.0 |
| HMDB00191 | L-Aspartic acid | 341.8 | 293.7 | 310.3 |
| HMDB01881 | Propylene glycol | 1385.5 | 1375.4 | 0.0 |
| HMDB00641 | L-Glutamine | 3973.9 | 3199.4 | 3955.0 |
| HMDB00172 | L-Isoleucine | 1032.4 | 1067.3 | 1040.0 |
| HMDB00122 | Glucose | 48668.2 | 47346.6 | 48760.6 |
| HMDB00131 | Glycerol | 3111.3 | 2973.0 | 3108.7 |
| HMDB01875 | Methanol | 783.5 | 757.2 | 778.9 |
| HMDB01873 | Isobutyric-acid | 107.1 | 99.6 | 100.0 |
| HMDB00357 | 3-Hydroxybutyric acid | 612.9 | 621.6 | 618.7 |
| HMDB00883 | L-Valine | 657.0 | 653.1 | 658.3 |
| HMDB00294 | Urea | 80712.6 | 72104.4 | 80730.1 |
| HMDB00158 | L-Tyrosine | 459.7 | 448.3 | 458.2 |
| HMDB00159 | L-Phenylalanine | 501.4 | 465.4 | 483.2 |