Auxiliary Material: biological_serum_35
Spectrum with Fit
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Quantities
| HMDB ID | Compound Name | Bayesil (µM) | Expert (µM) |
|---|---|---|---|
| - | DSS | 797.3 | 797.3 |
| HMDB00001 | 1-Methylhistidine | 33.3 | 21.1 |
| HMDB00008 | 2-Hydroxybutyrate | 27.1 | 38.5 |
| HMDB00042 | Acetic acid | 50.2 | 59.7 |
| HMDB00043 | Betaine | 14.2 | 17.5 |
| HMDB00060 | Acetoacetate | 0.0 | 1.4 |
| HMDB00062 | L-Carnitine | 24.9 | 24.1 |
| HMDB00064 | Creatine | 44.8 | 59.8 |
| HMDB00094 | Citric acid | 81.4 | 72.0 |
| HMDB00097 | Choline | 14.8 | 19.7 |
| HMDB00108 | Ethanol | 17.1 | 7.1 |
| HMDB00122 | D-Glucose | 3737.8 | 4102.9 |
| HMDB00123 | Glycine | 68.1 | 102.3 |
| HMDB00131 | Glycerol | 126.6 | 189.7 |
| HMDB00142 | Formic acid | 12.6 | 9.3 |
| HMDB00148 | L-Glutamic acid | 105.9 | 112.1 |
| HMDB00157 | Hypoxanthine | 12.8 | 11.7 |
| HMDB00158 | L-Tyrosine | 58.5 | 63.4 |
| HMDB00159 | L-Phenylalanine | 51.9 | 56.1 |
| HMDB00161 | L-Alanine | 293.5 | 287.1 |
| HMDB00162 | L-Proline | 86.7 | 98.9 |
| HMDB00167 | L-Threonine | 125.0 | 119.5 |
| HMDB00168 | L-Asparagine | 0.0 | 0.0 |
| HMDB00172 | L-Isoleucine | 46.9 | 74.8 |
| HMDB00177 | L-Histidine | 49.5 | 54.8 |
| HMDB00182 | Lysine | 103.3 | 74.0 |
| HMDB00187 | L-Serine | 250.0 | 115.3 |
| HMDB00190 | L-Lactic acid | 1100.5 | 1209.9 |
| HMDB00191 | L-Aspartic acid | 27.8 | 0.0 |
| HMDB00214 | Ornithine | 0.0 | 39.2 |
| HMDB00243 | Pyruvic acid | 24.9 | 23.9 |
| HMDB00254 | Succinic acid | 2.6 | 4.1 |
| HMDB00357 | 3-Hydroxybutyric acid | 20.6 | 25.3 |
| HMDB00517 | L-Arginine | 53.0 | 78.9 |
| HMDB00562 | Creatinine | 38.2 | 39.7 |
| HMDB00641 | L-Glutamine | 272.7 | 302.7 |
| HMDB00687 | L-Leucine | 87.8 | 100.6 |
| HMDB00691 | Malonic acid | 3.8 | 10.6 |
| HMDB00696 | L-Methionine | 19.4 | 17.8 |
| HMDB00863 | Isopropanol | 13.3 | 12.3 |
| HMDB00883 | L-Valine | 166.3 | 195.0 |
| HMDB00929 | L-Tryptophan | 10.1 | 0.0 |
| HMDB01659 | Acetone | 15.6 | 16.1 |
| HMDB01873 | Isobutyric acid | 7.9 | 11.3 |
| HMDB01875 | Methanol | 56.3 | 52.2 |
| HMDB01881 | Propylene glycol | 0.0 | 5.4 |
| HMDB04983 | Dimethylsulfone | 3.6 | 7.6 |