Auxiliary Material: biological_serum_42
Spectrum with Fit
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| HMDB ID | Compound Name | Bayesil (µM) | Expert (µM) |
|---|---|---|---|
| - | DSS | 795.7 | 795.7 |
| HMDB00001 | 1-Methylhistidine | 39.5 | 29.2 |
| HMDB00008 | 2-Hydroxybutyrate | 22.4 | 25.5 |
| HMDB00042 | Acetic acid | 54.2 | 56.6 |
| HMDB00043 | Betaine | 21.7 | 23.2 |
| HMDB00060 | Acetoacetate | 3.5 | 1.0 |
| HMDB00062 | L-Carnitine | 21.5 | 22.1 |
| HMDB00064 | Creatine | 24.4 | 31.2 |
| HMDB00094 | Citric acid | 79.7 | 71.8 |
| HMDB00097 | Choline | 8.3 | 9.3 |
| HMDB00108 | Ethanol | 7.0 | 5.8 |
| HMDB00122 | D-Glucose | 3572.4 | 3563.6 |
| HMDB00123 | Glycine | 98.6 | 116.4 |
| HMDB00131 | Glycerol | 99.7 | 106.3 |
| HMDB00142 | Formic acid | 10.5 | 0.0 |
| HMDB00148 | L-Glutamic acid | 72.5 | 72.6 |
| HMDB00157 | Hypoxanthine | 11.6 | 0.0 |
| HMDB00158 | L-Tyrosine | 37.4 | 31.5 |
| HMDB00159 | L-Phenylalanine | 37.4 | 36.0 |
| HMDB00161 | L-Alanine | 273.3 | 279.8 |
| HMDB00162 | L-Proline | 74.7 | 79.9 |
| HMDB00167 | L-Threonine | 137.6 | 88.3 |
| HMDB00168 | L-Asparagine | 29.0 | 0.0 |
| HMDB00172 | L-Isoleucine | 32.0 | 41.6 |
| HMDB00177 | L-Histidine | 30.2 | 26.4 |
| HMDB00182 | Lysine | 99.3 | 76.8 |
| HMDB00187 | L-Serine | 267.4 | 80.6 |
| HMDB00190 | L-Lactic acid | 2466.4 | 2811.7 |
| HMDB00191 | L-Aspartic acid | 45.6 | 0.0 |
| HMDB00214 | Ornithine | 0.0 | 26.1 |
| HMDB00243 | Pyruvic acid | 44.3 | 46.5 |
| HMDB00254 | Succinic acid | 2.6 | 3.8 |
| HMDB00357 | 3-Hydroxybutyric acid | 57.4 | 52.1 |
| HMDB00517 | L-Arginine | 61.6 | 87.8 |
| HMDB00562 | Creatinine | 36.2 | 34.9 |
| HMDB00641 | L-Glutamine | 299.6 | 317.9 |
| HMDB00687 | L-Leucine | 64.4 | 73.8 |
| HMDB00691 | Malonic acid | 5.4 | 10.4 |
| HMDB00696 | L-Methionine | 20.4 | 16.8 |
| HMDB00863 | Isopropanol | 16.7 | 16.4 |
| HMDB00883 | L-Valine | 114.8 | 126.6 |
| HMDB00929 | L-Tryptophan | 14.6 | 0.0 |
| HMDB01659 | Acetone | 25.7 | 26.5 |
| HMDB01873 | Isobutyric acid | 3.2 | 4.3 |
| HMDB01875 | Methanol | 41.8 | 40.9 |
| HMDB01881 | Propylene glycol | 29.9 | 30.5 |
| HMDB04983 | Dimethylsulfone | 2.0 | 3.7 |