Auxiliary Material: biological_serum_36
Spectrum with Fit
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Quantities
| HMDB ID | Compound Name | Bayesil (µM) | Expert (µM) |
|---|---|---|---|
| - | DSS | 796.0 | 796.0 |
| HMDB00001 | 1-Methylhistidine | 16.0 | 20.9 |
| HMDB00008 | 2-Hydroxybutyrate | 14.2 | 18.2 |
| HMDB00042 | Acetic acid | 34.8 | 38.1 |
| HMDB00043 | Betaine | 19.8 | 24.2 |
| HMDB00060 | Acetoacetate | 3.3 | 1.7 |
| HMDB00062 | L-Carnitine | 23.1 | 22.3 |
| HMDB00064 | Creatine | 11.8 | 18.9 |
| HMDB00094 | Citric acid | 85.7 | 83.8 |
| HMDB00097 | Choline | 8.5 | 9.5 |
| HMDB00108 | Ethanol | 14.8 | 8.2 |
| HMDB00122 | D-Glucose | 3492.6 | 3519.8 |
| HMDB00123 | Glycine | 167.6 | 178.2 |
| HMDB00131 | Glycerol | 54.8 | 75.3 |
| HMDB00142 | Formic acid | 11.4 | 0.0 |
| HMDB00148 | L-Glutamic acid | 68.3 | 53.1 |
| HMDB00157 | Hypoxanthine | 12.7 | 9.7 |
| HMDB00158 | L-Tyrosine | 39.4 | 38.9 |
| HMDB00159 | L-Phenylalanine | 38.8 | 39.4 |
| HMDB00161 | L-Alanine | 301.2 | 296.5 |
| HMDB00162 | L-Proline | 73.5 | 70.3 |
| HMDB00167 | L-Threonine | 134.1 | 75.8 |
| HMDB00168 | L-Asparagine | 0.0 | 0.0 |
| HMDB00172 | L-Isoleucine | 24.9 | 35.5 |
| HMDB00177 | L-Histidine | 46.4 | 34.8 |
| HMDB00182 | Lysine | 65.7 | 74.4 |
| HMDB00187 | L-Serine | 179.8 | 106.9 |
| HMDB00190 | L-Lactic acid | 1363.4 | 1583.9 |
| HMDB00191 | L-Aspartic acid | 31.5 | 0.0 |
| HMDB00214 | Ornithine | 3.6 | 39.2 |
| HMDB00243 | Pyruvic acid | 61.7 | 63.9 |
| HMDB00254 | Succinic acid | 3.2 | 4.0 |
| HMDB00357 | 3-Hydroxybutyric acid | 23.8 | 20.7 |
| HMDB00517 | L-Arginine | 46.1 | 43.9 |
| HMDB00562 | Creatinine | 38.1 | 38.6 |
| HMDB00641 | L-Glutamine | 303.6 | 304.9 |
| HMDB00687 | L-Leucine | 56.5 | 57.3 |
| HMDB00691 | Malonic acid | 6.6 | 11.3 |
| HMDB00696 | L-Methionine | 14.2 | 19.3 |
| HMDB00863 | Isopropanol | 12.9 | 10.7 |
| HMDB00883 | L-Valine | 92.2 | 105.4 |
| HMDB00929 | L-Tryptophan | 15.0 | 0.0 |
| HMDB01659 | Acetone | 14.2 | 13.8 |
| HMDB01873 | Isobutyric acid | 2.7 | 3.4 |
| HMDB01875 | Methanol | 115.6 | 103.4 |
| HMDB01881 | Propylene glycol | 8.3 | 4.8 |
| HMDB04983 | Dimethylsulfone | 1.2 | 3.4 |