Auxiliary Material: biological_serum_16
Spectrum with Fit
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Quantities
| HMDB ID | Compound Name | Bayesil (µM) | Expert (µM) |
|---|---|---|---|
| - | DSS | 795.7 | 795.7 |
| HMDB00001 | 1-Methylhistidine | 70.5 | 33.1 |
| HMDB00008 | 2-Hydroxybutyrate | 33.0 | 32.0 |
| HMDB00042 | Acetic acid | 98.7 | 113.8 |
| HMDB00043 | Betaine | 16.4 | 23.9 |
| HMDB00060 | Acetoacetate | 0.0 | 3.2 |
| HMDB00062 | L-Carnitine | 22.1 | 21.8 |
| HMDB00064 | Creatine | 32.8 | 45.9 |
| HMDB00094 | Citric acid | 70.7 | 53.8 |
| HMDB00097 | Choline | 596.8 | 597.0 |
| HMDB00108 | Ethanol | 0.0 | 29.7 |
| HMDB00122 | D-Glucose | 3298.9 | 3595.4 |
| HMDB00123 | Glycine | 388.2 | 449.1 |
| HMDB00131 | Glycerol | 967.3 | 791.5 |
| HMDB00142 | Formic acid | 30.8 | 27.5 |
| HMDB00148 | L-Glutamic acid | 444.0 | 458.1 |
| HMDB00157 | Hypoxanthine | 15.4 | 14.5 |
| HMDB00158 | L-Tyrosine | 75.2 | 74.9 |
| HMDB00159 | L-Phenylalanine | 136.6 | 148.7 |
| HMDB00161 | L-Alanine | 565.0 | 548.7 |
| HMDB00162 | L-Proline | 171.5 | 190.0 |
| HMDB00167 | L-Threonine | 164.7 | 179.3 |
| HMDB00168 | L-Asparagine | 0.0 | 0.0 |
| HMDB00172 | L-Isoleucine | 61.0 | 92.7 |
| HMDB00177 | L-Histidine | 64.8 | 128.6 |
| HMDB00182 | Lysine | 220.6 | 48.7 |
| HMDB00187 | L-Serine | 597.6 | 316.9 |
| HMDB00190 | L-Lactic acid | 1277.6 | 1369.3 |
| HMDB00191 | L-Aspartic acid | 131.8 | 124.6 |
| HMDB00214 | Ornithine | 24.8 | 78.5 |
| HMDB00243 | Pyruvic acid | 4.8 | 4.5 |
| HMDB00254 | Succinic acid | 40.3 | 11.1 |
| HMDB00357 | 3-Hydroxybutyric acid | 20.9 | 21.3 |
| HMDB00517 | L-Arginine | 164.4 | 320.7 |
| HMDB00562 | Creatinine | 28.6 | 64.8 |
| HMDB00641 | L-Glutamine | 153.0 | 215.0 |
| HMDB00687 | L-Leucine | 239.3 | 264.9 |
| HMDB00691 | Malonic acid | 15.7 | 15.3 |
| HMDB00696 | L-Methionine | 11.7 | 13.4 |
| HMDB00863 | Isopropanol | 53.8 | 56.5 |
| HMDB00883 | L-Valine | 206.4 | 236.6 |
| HMDB00929 | L-Tryptophan | 26.9 | 0.0 |
| HMDB01659 | Acetone | 18.4 | 18.1 |
| HMDB01873 | Isobutyric acid | 7.4 | 9.1 |
| HMDB01875 | Methanol | 136.1 | 129.3 |
| HMDB01881 | Propylene glycol | 92.2 | 94.1 |
| HMDB04983 | Dimethylsulfone | 3.6 | 2.7 |