Auxiliary Material: biological_serum_20
Spectrum with Fit
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Quantities
| HMDB ID | Compound Name | Bayesil (µM) | Expert (µM) |
|---|---|---|---|
| - | DSS | 793.7 | 793.7 |
| HMDB00001 | 1-Methylhistidine | 0.0 | 19.6 |
| HMDB00008 | 2-Hydroxybutyrate | 15.3 | 23.3 |
| HMDB00042 | Acetic acid | 40.3 | 46.5 |
| HMDB00043 | Betaine | 30.7 | 19.1 |
| HMDB00060 | Acetoacetate | 0.8 | 1.0 |
| HMDB00062 | L-Carnitine | 17.4 | 23.1 |
| HMDB00064 | Creatine | 50.8 | 52.6 |
| HMDB00094 | Citric acid | 115.1 | 89.8 |
| HMDB00097 | Choline | 5.6 | 8.3 |
| HMDB00108 | Ethanol | 18.3 | 10.1 |
| HMDB00122 | D-Glucose | 3607.2 | 3629.3 |
| HMDB00123 | Glycine | 172.7 | 172.0 |
| HMDB00131 | Glycerol | 260.8 | 100.2 |
| HMDB00142 | Formic acid | 11.9 | 9.2 |
| HMDB00148 | L-Glutamic acid | 45.7 | 49.0 |
| HMDB00157 | Hypoxanthine | 8.1 | 0.0 |
| HMDB00158 | L-Tyrosine | 42.0 | 40.1 |
| HMDB00159 | L-Phenylalanine | 43.3 | 44.3 |
| HMDB00161 | L-Alanine | 315.6 | 308.7 |
| HMDB00162 | L-Proline | 103.3 | 82.3 |
| HMDB00167 | L-Threonine | 69.1 | 101.3 |
| HMDB00168 | L-Asparagine | 101.7 | 0.0 |
| HMDB00172 | L-Isoleucine | 29.1 | 43.6 |
| HMDB00177 | L-Histidine | 40.0 | 25.8 |
| HMDB00182 | Lysine | 92.3 | 113.6 |
| HMDB00187 | L-Serine | 309.6 | 97.2 |
| HMDB00190 | L-Lactic acid | 1476.2 | 1617.8 |
| HMDB00191 | L-Aspartic acid | 87.3 | 0.0 |
| HMDB00214 | Ornithine | 23.2 | 45.3 |
| HMDB00243 | Pyruvic acid | 64.3 | 67.2 |
| HMDB00254 | Succinic acid | 2.2 | 3.2 |
| HMDB00357 | 3-Hydroxybutyric acid | 29.5 | 20.6 |
| HMDB00517 | L-Arginine | 76.7 | 76.5 |
| HMDB00562 | Creatinine | 49.6 | 43.4 |
| HMDB00641 | L-Glutamine | 294.8 | 294.1 |
| HMDB00687 | L-Leucine | 70.2 | 76.2 |
| HMDB00691 | Malonic acid | 3.9 | 6.0 |
| HMDB00696 | L-Methionine | 17.9 | 14.1 |
| HMDB00863 | Isopropanol | 4.9 | 1.4 |
| HMDB00883 | L-Valine | 136.1 | 152.7 |
| HMDB00929 | L-Tryptophan | 12.5 | 0.0 |
| HMDB01659 | Acetone | 9.5 | 10.1 |
| HMDB01873 | Isobutyric acid | 5.9 | 7.3 |
| HMDB01875 | Methanol | 76.6 | 64.5 |
| HMDB01881 | Propylene glycol | 12.1 | 4.2 |
| HMDB04983 | Dimethylsulfone | 2.7 | 2.7 |