Auxiliary Material: def_mix_serum_5
Spectrum with Fit
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Quantities
| HMDB ID | Compound Name | Bayesil (µM) | Expert (µM) |
|---|---|---|---|
| - | DSS | 875.7 | 875.7 |
| HMDB00042 | Acetic acid | 51.0 | 49.7 |
| HMDB00043 | Betaine | 1.4 | 4.9 |
| HMDB00060 | Acetoacetate | 20.1 | 16.9 |
| HMDB00064 | Creatine | 8.0 | 9.5 |
| HMDB00094 | Citric acid | 62.1 | 57.1 |
| HMDB00097 | Choline | 12.5 | 9.2 |
| HMDB00108 | Ethanol | 567.4 | 593.8 |
| HMDB00122 | D-Glucose | 3153.0 | 3166.9 |
| HMDB00123 | Glycine | 60.6 | 70.2 |
| HMDB00131 | Glycerol | 847.9 | 633.6 |
| HMDB00142 | Formic acid | 35.3 | 34.2 |
| HMDB00148 | L-Glutamic acid | 46.5 | 50.6 |
| HMDB00157 | Hypoxanthine | 8.7 | 9.0 |
| HMDB00158 | L-Tyrosine | 26.5 | 31.1 |
| HMDB00159 | L-Phenylalanine | 44.5 | 43.4 |
| HMDB00161 | L-Alanine | 345.7 | 339.2 |
| HMDB00162 | L-Proline | 111.0 | 156.1 |
| HMDB00167 | L-Threonine | 80.5 | 69.4 |
| HMDB00172 | L-Isoleucine | 9.7 | 12.8 |
| HMDB00177 | L-Histidine | 76.9 | 77.4 |
| HMDB00182 | Lysine | 65.6 | 65.4 |
| HMDB00187 | L-Serine | 252.0 | 82.1 |
| HMDB00190 | L-Lactic acid | 1074.1 | 1122.6 |
| HMDB00191 | L-Aspartic acid | 17.7 | 11.5 |
| HMDB00214 | Ornithine | 19.7 | 31.4 |
| HMDB00243 | Pyruvic acid | 19.0 | 23.3 |
| HMDB00254 | Succinic acid | 3.1 | 3.8 |
| HMDB00267 | Pyroglutamic acid | 161.5 | 184.0 |
| HMDB00357 | 3-Hydroxybutyric acid | 28.8 | 21.4 |
| HMDB00517 | L-Arginine | 50.5 | 77.1 |
| HMDB00562 | Creatinine | 23.4 | 28.4 |
| HMDB00641 | L-Glutamine | 70.3 | 87.8 |
| HMDB00687 | L-Leucine | 50.1 | 54.9 |
| HMDB00691 | Malonic acid | 8.2 | 23.1 |
| HMDB00696 | L-Methionine | 23.7 | 22.8 |
| HMDB00863 | Isopropanol | 48.7 | 40.7 |
| HMDB00883 | L-Valine | 93.6 | 100.2 |
| HMDB00929 | L-Tryptophan | 12.1 | 0.0 |
| HMDB01659 | Acetone | 49.4 | 47.7 |
| HMDB01873 | Isobutyric acid | 3.7 | 0.9 |
| HMDB01875 | Methanol | 133.8 | 129.0 |
| HMDB01881 | Propylene glycol | 14.3 | 11.0 |
| HMDB04983 | Dimethylsulfone | 1.3 | 2.8 |