Auxiliary Material: biological_serum_38
Spectrum with Fit
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Quantities
| HMDB ID | Compound Name | Bayesil (µM) | Expert (µM) |
|---|---|---|---|
| - | DSS | 795.9 | 795.9 |
| HMDB00001 | 1-Methylhistidine | 31.0 | 28.0 |
| HMDB00008 | 2-Hydroxybutyrate | 11.9 | 13.8 |
| HMDB00042 | Acetic acid | 31.8 | 36.6 |
| HMDB00043 | Betaine | 18.2 | 17.0 |
| HMDB00060 | Acetoacetate | 0.0 | 0.5 |
| HMDB00062 | L-Carnitine | 15.4 | 14.3 |
| HMDB00064 | Creatine | 6.9 | 10.2 |
| HMDB00094 | Citric acid | 84.0 | 75.7 |
| HMDB00097 | Choline | 4.6 | 7.9 |
| HMDB00108 | Ethanol | 8.2 | 5.4 |
| HMDB00122 | D-Glucose | 3531.2 | 3553.1 |
| HMDB00123 | Glycine | 81.5 | 107.5 |
| HMDB00131 | Glycerol | 194.2 | 174.0 |
| HMDB00142 | Formic acid | 9.1 | 0.0 |
| HMDB00148 | L-Glutamic acid | 53.7 | 77.1 |
| HMDB00157 | Hypoxanthine | 9.0 | 0.0 |
| HMDB00158 | L-Tyrosine | 45.2 | 43.6 |
| HMDB00159 | L-Phenylalanine | 39.1 | 44.4 |
| HMDB00161 | L-Alanine | 326.2 | 322.3 |
| HMDB00162 | L-Proline | 109.2 | 127.4 |
| HMDB00167 | L-Threonine | 113.9 | 93.2 |
| HMDB00168 | L-Asparagine | 10.7 | 0.0 |
| HMDB00172 | L-Isoleucine | 33.1 | 40.3 |
| HMDB00177 | L-Histidine | 29.9 | 29.4 |
| HMDB00182 | Lysine | 80.5 | 78.0 |
| HMDB00187 | L-Serine | 169.4 | 71.6 |
| HMDB00190 | L-Lactic acid | 1228.7 | 1417.5 |
| HMDB00191 | L-Aspartic acid | 30.9 | 0.0 |
| HMDB00214 | Ornithine | 8.7 | 34.6 |
| HMDB00243 | Pyruvic acid | 52.1 | 54.1 |
| HMDB00254 | Succinic acid | 3.2 | 4.3 |
| HMDB00357 | 3-Hydroxybutyric acid | 23.1 | 26.3 |
| HMDB00517 | L-Arginine | 49.7 | 73.3 |
| HMDB00562 | Creatinine | 44.6 | 45.2 |
| HMDB00641 | L-Glutamine | 266.3 | 314.2 |
| HMDB00687 | L-Leucine | 80.5 | 85.3 |
| HMDB00691 | Malonic acid | 4.7 | 7.6 |
| HMDB00696 | L-Methionine | 19.5 | 14.8 |
| HMDB00863 | Isopropanol | 6.7 | 5.8 |
| HMDB00883 | L-Valine | 111.0 | 123.4 |
| HMDB00929 | L-Tryptophan | 15.2 | 0.0 |
| HMDB01659 | Acetone | 15.3 | 15.2 |
| HMDB01873 | Isobutyric acid | 4.3 | 5.9 |
| HMDB01875 | Methanol | 57.1 | 50.8 |
| HMDB01881 | Propylene glycol | 0.0 | 5.2 |
| HMDB04983 | Dimethylsulfone | 1.4 | 3.5 |