Auxiliary Material: biological_serum_15
Spectrum with Fit
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Quantities
| HMDB ID | Compound Name | Bayesil (µM) | Expert (µM) |
|---|---|---|---|
| - | DSS | 798.2 | 798.2 |
| HMDB00001 | 1-Methylhistidine | 18.2 | 26.4 |
| HMDB00008 | 2-Hydroxybutyrate | 8.1 | 13.1 |
| HMDB00042 | Acetic acid | 64.9 | 68.2 |
| HMDB00043 | Betaine | 23.0 | 18.4 |
| HMDB00060 | Acetoacetate | 2.8 | 1.9 |
| HMDB00062 | L-Carnitine | 12.2 | 15.5 |
| HMDB00064 | Creatine | 20.7 | 22.1 |
| HMDB00094 | Citric acid | 87.9 | 71.9 |
| HMDB00097 | Choline | 7.4 | 7.9 |
| HMDB00108 | Ethanol | 11.3 | 6.0 |
| HMDB00122 | D-Glucose | 3605.9 | 3281.2 |
| HMDB00123 | Glycine | 202.3 | 210.6 |
| HMDB00131 | Glycerol | 113.3 | 78.9 |
| HMDB00142 | Formic acid | 8.9 | 7.4 |
| HMDB00148 | L-Glutamic acid | 71.1 | 92.7 |
| HMDB00157 | Hypoxanthine | 6.2 | 0.0 |
| HMDB00158 | L-Tyrosine | 37.4 | 35.8 |
| HMDB00159 | L-Phenylalanine | 33.7 | 35.4 |
| HMDB00161 | L-Alanine | 291.2 | 287.2 |
| HMDB00162 | L-Proline | 119.0 | 112.9 |
| HMDB00167 | L-Threonine | 56.1 | 80.2 |
| HMDB00168 | L-Asparagine | 52.5 | 0.0 |
| HMDB00172 | L-Isoleucine | 28.6 | 38.7 |
| HMDB00177 | L-Histidine | 24.1 | 23.9 |
| HMDB00182 | Lysine | 73.5 | 106.4 |
| HMDB00187 | L-Serine | 296.6 | 80.2 |
| HMDB00190 | L-Lactic acid | 1072.5 | 1193.0 |
| HMDB00191 | L-Aspartic acid | 30.1 | 0.0 |
| HMDB00214 | Ornithine | 1.8 | 18.9 |
| HMDB00243 | Pyruvic acid | 25.4 | 25.8 |
| HMDB00254 | Succinic acid | 5.8 | 7.2 |
| HMDB00357 | 3-Hydroxybutyric acid | 21.7 | 18.6 |
| HMDB00517 | L-Arginine | 46.7 | 53.8 |
| HMDB00562 | Creatinine | 42.2 | 42.7 |
| HMDB00641 | L-Glutamine | 316.5 | 317.3 |
| HMDB00687 | L-Leucine | 53.9 | 62.4 |
| HMDB00691 | Malonic acid | 10.0 | 6.9 |
| HMDB00696 | L-Methionine | 13.0 | 15.5 |
| HMDB00863 | Isopropanol | 3.4 | 1.5 |
| HMDB00883 | L-Valine | 106.4 | 118.0 |
| HMDB00929 | L-Tryptophan | 6.3 | 0.0 |
| HMDB01659 | Acetone | 14.7 | 15.2 |
| HMDB01873 | Isobutyric acid | 3.3 | 3.9 |
| HMDB01875 | Methanol | 48.4 | 40.4 |
| HMDB01881 | Propylene glycol | 7.3 | 7.6 |
| HMDB04983 | Dimethylsulfone | 5.0 | 4.2 |