Auxiliary Material: def_mix_serum_1
Spectrum with Fit
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Quantities
| HMDB ID | Compound Name | Bayesil (µM) | Expert (µM) |
|---|---|---|---|
| - | DSS | 876.9 | 876.9 |
| HMDB00042 | Acetic acid | 52.2 | 49.4 |
| HMDB00043 | Betaine | 8.5 | 3.0 |
| HMDB00060 | Acetoacetate | 18.1 | 18.1 |
| HMDB00064 | Creatine | 11.4 | 12.3 |
| HMDB00094 | Citric acid | 71.8 | 73.7 |
| HMDB00097 | Choline | 10.4 | 12.4 |
| HMDB00108 | Ethanol | 607.1 | 626.1 |
| HMDB00122 | D-Glucose | 3008.5 | 3164.3 |
| HMDB00123 | Glycine | 68.8 | 73.0 |
| HMDB00131 | Glycerol | 912.9 | 659.1 |
| HMDB00142 | Formic acid | 41.0 | 37.9 |
| HMDB00148 | L-Glutamic acid | 35.8 | 47.5 |
| HMDB00157 | Hypoxanthine | 9.1 | 9.4 |
| HMDB00158 | L-Tyrosine | 27.3 | 28.3 |
| HMDB00159 | L-Phenylalanine | 37.9 | 41.6 |
| HMDB00161 | L-Alanine | 344.3 | 338.7 |
| HMDB00162 | L-Proline | 113.8 | 131.5 |
| HMDB00167 | L-Threonine | 54.3 | 60.6 |
| HMDB00172 | L-Isoleucine | 7.9 | 11.1 |
| HMDB00177 | L-Histidine | 68.8 | 81.0 |
| HMDB00182 | Lysine | 58.1 | 63.6 |
| HMDB00187 | L-Serine | 332.6 | 96.8 |
| HMDB00190 | L-Lactic acid | 1020.0 | 1118.5 |
| HMDB00191 | L-Aspartic acid | 40.2 | 13.4 |
| HMDB00214 | Ornithine | 24.8 | 21.9 |
| HMDB00243 | Pyruvic acid | 19.8 | 24.7 |
| HMDB00254 | Succinic acid | 2.1 | 4.1 |
| HMDB00267 | Pyroglutamic acid | 159.2 | 171.6 |
| HMDB00357 | 3-Hydroxybutyric acid | 23.9 | 25.3 |
| HMDB00517 | L-Arginine | 51.1 | 56.0 |
| HMDB00562 | Creatinine | 31.6 | 29.2 |
| HMDB00641 | L-Glutamine | 70.1 | 96.4 |
| HMDB00687 | L-Leucine | 52.3 | 54.2 |
| HMDB00691 | Malonic acid | 16.8 | 20.0 |
| HMDB00696 | L-Methionine | 26.0 | 22.3 |
| HMDB00863 | Isopropanol | 41.9 | 37.6 |
| HMDB00883 | L-Valine | 85.4 | 91.8 |
| HMDB00929 | L-Tryptophan | 8.3 | 0.0 |
| HMDB01659 | Acetone | 51.1 | 49.1 |
| HMDB01873 | Isobutyric acid | 1.9 | 1.0 |
| HMDB01875 | Methanol | 128.7 | 135.2 |
| HMDB01881 | Propylene glycol | 9.8 | 12.0 |
| HMDB04983 | Dimethylsulfone | 3.8 | 2.1 |