Auxiliary Material: biological_serum_39
Spectrum with Fit
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| HMDB ID | Compound Name | Bayesil (µM) | Expert (µM) |
|---|---|---|---|
| - | DSS | 797.1 | 797.1 |
| HMDB00001 | 1-Methylhistidine | 52.3 | 26.2 |
| HMDB00008 | 2-Hydroxybutyrate | 10.3 | 12.6 |
| HMDB00042 | Acetic acid | 36.3 | 42.5 |
| HMDB00043 | Betaine | 17.0 | 15.9 |
| HMDB00060 | Acetoacetate | 1.3 | 5.7 |
| HMDB00062 | L-Carnitine | 33.7 | 29.0 |
| HMDB00064 | Creatine | 33.1 | 45.4 |
| HMDB00094 | Citric acid | 84.0 | 77.3 |
| HMDB00097 | Choline | 7.3 | 9.2 |
| HMDB00108 | Ethanol | 6.8 | 3.5 |
| HMDB00122 | D-Glucose | 3247.0 | 3410.9 |
| HMDB00123 | Glycine | 214.3 | 239.4 |
| HMDB00131 | Glycerol | 108.8 | 75.1 |
| HMDB00142 | Formic acid | 11.3 | 9.9 |
| HMDB00148 | L-Glutamic acid | 75.7 | 103.3 |
| HMDB00157 | Hypoxanthine | 8.4 | 0.0 |
| HMDB00158 | L-Tyrosine | 65.0 | 54.9 |
| HMDB00159 | L-Phenylalanine | 52.8 | 53.1 |
| HMDB00161 | L-Alanine | 360.4 | 354.1 |
| HMDB00162 | L-Proline | 128.0 | 163.1 |
| HMDB00167 | L-Threonine | 112.1 | 106.9 |
| HMDB00168 | L-Asparagine | 18.7 | 24.2 |
| HMDB00172 | L-Isoleucine | 65.3 | 76.9 |
| HMDB00177 | L-Histidine | 42.9 | 58.0 |
| HMDB00182 | Lysine | 110.4 | 109.3 |
| HMDB00187 | L-Serine | 215.9 | 142.5 |
| HMDB00190 | L-Lactic acid | 1894.1 | 2059.3 |
| HMDB00191 | L-Aspartic acid | 34.9 | 0.0 |
| HMDB00214 | Ornithine | 0.0 | 50.5 |
| HMDB00243 | Pyruvic acid | 52.4 | 50.0 |
| HMDB00254 | Succinic acid | 3.9 | 4.6 |
| HMDB00357 | 3-Hydroxybutyric acid | 17.8 | 24.2 |
| HMDB00517 | L-Arginine | 47.3 | 89.1 |
| HMDB00562 | Creatinine | 58.5 | 59.1 |
| HMDB00641 | L-Glutamine | 372.0 | 412.4 |
| HMDB00687 | L-Leucine | 117.9 | 116.6 |
| HMDB00691 | Malonic acid | 9.6 | 18.3 |
| HMDB00696 | L-Methionine | 13.4 | 15.6 |
| HMDB00863 | Isopropanol | 2.1 | 2.7 |
| HMDB00883 | L-Valine | 177.0 | 195.0 |
| HMDB00929 | L-Tryptophan | 12.2 | 0.0 |
| HMDB01659 | Acetone | 16.0 | 16.9 |
| HMDB01873 | Isobutyric acid | 2.1 | 6.9 |
| HMDB01875 | Methanol | 55.4 | 45.1 |
| HMDB01881 | Propylene glycol | 0.0 | 8.8 |
| HMDB04983 | Dimethylsulfone | 2.4 | 7.1 |