Auxiliary Material: biological_serum_45
Spectrum with Fit
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Quantities
| HMDB ID | Compound Name | Bayesil (µM) | Expert (µM) |
|---|---|---|---|
| - | DSS | 796.2 | 796.2 |
| HMDB00001 | 1-Methylhistidine | 124.2 | 46.2 |
| HMDB00008 | 2-Hydroxybutyrate | 7.9 | 12.2 |
| HMDB00042 | Acetic acid | 11.7 | 16.2 |
| HMDB00043 | Betaine | 18.2 | 20.5 |
| HMDB00060 | Acetoacetate | 0.0 | 1.3 |
| HMDB00062 | L-Carnitine | 37.4 | 26.5 |
| HMDB00064 | Creatine | 50.1 | 62.6 |
| HMDB00094 | Citric acid | 94.5 | 71.7 |
| HMDB00097 | Choline | 7.3 | 11.7 |
| HMDB00108 | Ethanol | 12.9 | 5.9 |
| HMDB00122 | D-Glucose | 3933.8 | 3965.3 |
| HMDB00123 | Glycine | 141.7 | 109.0 |
| HMDB00131 | Glycerol | 199.0 | 152.5 |
| HMDB00142 | Formic acid | 19.8 | 16.9 |
| HMDB00148 | L-Glutamic acid | 34.5 | 61.9 |
| HMDB00157 | Hypoxanthine | 8.9 | 0.0 |
| HMDB00158 | L-Tyrosine | 54.9 | 58.7 |
| HMDB00159 | L-Phenylalanine | 46.9 | 47.5 |
| HMDB00161 | L-Alanine | 335.0 | 346.6 |
| HMDB00162 | L-Proline | 105.0 | 128.4 |
| HMDB00167 | L-Threonine | 84.0 | 140.9 |
| HMDB00168 | L-Asparagine | 26.6 | 0.0 |
| HMDB00172 | L-Isoleucine | 81.6 | 98.2 |
| HMDB00177 | L-Histidine | 9.0 | 49.7 |
| HMDB00182 | Lysine | 200.4 | 224.6 |
| HMDB00187 | L-Serine | 86.5 | 78.4 |
| HMDB00190 | L-Lactic acid | 707.2 | 757.2 |
| HMDB00191 | L-Aspartic acid | 66.8 | 0.0 |
| HMDB00214 | Ornithine | 0.0 | 32.6 |
| HMDB00243 | Pyruvic acid | 33.5 | 33.7 |
| HMDB00254 | Succinic acid | 5.9 | 5.2 |
| HMDB00357 | 3-Hydroxybutyric acid | 18.7 | 20.7 |
| HMDB00517 | L-Arginine | 15.7 | 126.3 |
| HMDB00562 | Creatinine | 48.6 | 44.2 |
| HMDB00641 | L-Glutamine | 331.4 | 243.9 |
| HMDB00687 | L-Leucine | 143.1 | 159.2 |
| HMDB00691 | Malonic acid | 2.6 | 8.2 |
| HMDB00696 | L-Methionine | 28.0 | 36.5 |
| HMDB00863 | Isopropanol | 6.3 | 6.4 |
| HMDB00883 | L-Valine | 194.2 | 223.2 |
| HMDB00929 | L-Tryptophan | 12.8 | 0.0 |
| HMDB01659 | Acetone | 24.8 | 24.0 |
| HMDB01873 | Isobutyric acid | 3.7 | 7.0 |
| HMDB01875 | Methanol | 63.4 | 61.2 |
| HMDB01881 | Propylene glycol | 5.7 | 9.9 |
| HMDB04983 | Dimethylsulfone | 2.2 | 4.1 |