Auxiliary Material: biological_serum_43
Spectrum with Fit
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| HMDB ID | Compound Name | Bayesil (µM) | Expert (µM) |
|---|---|---|---|
| - | DSS | 797.3 | 797.3 |
| HMDB00001 | 1-Methylhistidine | 26.8 | 15.5 |
| HMDB00008 | 2-Hydroxybutyrate | 9.7 | 7.0 |
| HMDB00042 | Acetic acid | 33.5 | 41.2 |
| HMDB00043 | Betaine | 14.3 | 18.9 |
| HMDB00060 | Acetoacetate | 3.4 | 2.1 |
| HMDB00062 | L-Carnitine | 19.1 | 16.0 |
| HMDB00064 | Creatine | 18.2 | 22.6 |
| HMDB00094 | Citric acid | 74.5 | 60.7 |
| HMDB00097 | Choline | 4.6 | 5.6 |
| HMDB00108 | Ethanol | 64.1 | 74.7 |
| HMDB00122 | D-Glucose | 3346.5 | 3424.2 |
| HMDB00123 | Glycine | 120.6 | 130.9 |
| HMDB00131 | Glycerol | 61.3 | 73.4 |
| HMDB00142 | Formic acid | 12.6 | 8.5 |
| HMDB00148 | L-Glutamic acid | 43.1 | 47.0 |
| HMDB00157 | Hypoxanthine | 11.5 | 0.0 |
| HMDB00158 | L-Tyrosine | 29.9 | 28.6 |
| HMDB00159 | L-Phenylalanine | 36.3 | 40.0 |
| HMDB00161 | L-Alanine | 293.4 | 292.9 |
| HMDB00162 | L-Proline | 62.6 | 54.6 |
| HMDB00167 | L-Threonine | 139.0 | 112.3 |
| HMDB00168 | L-Asparagine | 16.4 | 0.0 |
| HMDB00172 | L-Isoleucine | 20.0 | 25.4 |
| HMDB00177 | L-Histidine | 55.5 | 57.5 |
| HMDB00182 | Lysine | 101.9 | 102.5 |
| HMDB00187 | L-Serine | 225.8 | 111.5 |
| HMDB00190 | L-Lactic acid | 1251.0 | 1381.0 |
| HMDB00191 | L-Aspartic acid | 35.4 | 0.0 |
| HMDB00214 | Ornithine | 0.0 | 18.9 |
| HMDB00243 | Pyruvic acid | 28.6 | 27.7 |
| HMDB00254 | Succinic acid | 4.7 | 4.7 |
| HMDB00357 | 3-Hydroxybutyric acid | 21.9 | 20.0 |
| HMDB00517 | L-Arginine | 50.1 | 54.4 |
| HMDB00562 | Creatinine | 37.0 | 36.1 |
| HMDB00641 | L-Glutamine | 306.6 | 302.2 |
| HMDB00687 | L-Leucine | 43.7 | 50.5 |
| HMDB00691 | Malonic acid | 6.4 | 6.0 |
| HMDB00696 | L-Methionine | 16.9 | 16.8 |
| HMDB00863 | Isopropanol | 8.0 | 5.2 |
| HMDB00883 | L-Valine | 95.5 | 107.2 |
| HMDB00929 | L-Tryptophan | 12.8 | 0.0 |
| HMDB01659 | Acetone | 11.2 | 10.8 |
| HMDB01873 | Isobutyric acid | 2.2 | 3.2 |
| HMDB01875 | Methanol | 138.0 | 134.6 |
| HMDB01881 | Propylene glycol | 0.0 | 3.4 |
| HMDB04983 | Dimethylsulfone | 3.4 | 4.8 |