Auxiliary Material: biological_serum_3
Spectrum with Fit
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Quantities
| HMDB ID | Compound Name | Bayesil (µM) | Expert (µM) |
|---|---|---|---|
| - | DSS | 797.8 | 797.8 |
| HMDB00001 | 1-Methylhistidine | 51.8 | 20.2 |
| HMDB00008 | 2-Hydroxybutyrate | 16.3 | 15.4 |
| HMDB00042 | Acetic acid | 60.6 | 64.4 |
| HMDB00043 | Betaine | 19.8 | 25.6 |
| HMDB00060 | Acetoacetate | 0.0 | 0.8 |
| HMDB00062 | L-Carnitine | 27.7 | 20.7 |
| HMDB00064 | Creatine | 19.7 | 29.1 |
| HMDB00094 | Citric acid | 79.2 | 74.2 |
| HMDB00097 | Choline | 11.3 | 13.4 |
| HMDB00108 | Ethanol | 10.9 | 6.9 |
| HMDB00122 | D-Glucose | 3799.5 | 4114.1 |
| HMDB00123 | Glycine | 144.8 | 173.7 |
| HMDB00131 | Glycerol | 44.8 | 67.1 |
| HMDB00142 | Formic acid | 8.7 | 0.0 |
| HMDB00148 | L-Glutamic acid | 86.3 | 83.1 |
| HMDB00157 | Hypoxanthine | 10.8 | 0.0 |
| HMDB00158 | L-Tyrosine | 24.1 | 22.3 |
| HMDB00159 | L-Phenylalanine | 43.6 | 38.5 |
| HMDB00161 | L-Alanine | 373.9 | 377.3 |
| HMDB00162 | L-Proline | 100.7 | 82.6 |
| HMDB00167 | L-Threonine | 92.8 | 109.5 |
| HMDB00168 | L-Asparagine | 27.9 | 0.0 |
| HMDB00172 | L-Isoleucine | 32.4 | 40.5 |
| HMDB00177 | L-Histidine | 22.0 | 42.5 |
| HMDB00182 | Lysine | 89.8 | 74.8 |
| HMDB00187 | L-Serine | 325.0 | 120.7 |
| HMDB00190 | L-Lactic acid | 1835.2 | 2080.4 |
| HMDB00191 | L-Aspartic acid | 50.0 | 24.0 |
| HMDB00214 | Ornithine | 5.9 | 41.7 |
| HMDB00243 | Pyruvic acid | 41.9 | 41.1 |
| HMDB00254 | Succinic acid | 3.9 | 4.2 |
| HMDB00357 | 3-Hydroxybutyric acid | 16.7 | 16.7 |
| HMDB00517 | L-Arginine | 51.7 | 40.1 |
| HMDB00562 | Creatinine | 33.7 | 36.2 |
| HMDB00641 | L-Glutamine | 273.9 | 263.7 |
| HMDB00687 | L-Leucine | 66.9 | 69.8 |
| HMDB00691 | Malonic acid | 10.7 | 15.1 |
| HMDB00696 | L-Methionine | 8.8 | 12.3 |
| HMDB00863 | Isopropanol | 19.1 | 18.5 |
| HMDB00883 | L-Valine | 122.4 | 143.1 |
| HMDB00929 | L-Tryptophan | 10.5 | 0.0 |
| HMDB01659 | Acetone | 12.0 | 10.8 |
| HMDB01873 | Isobutyric acid | 2.1 | 3.6 |
| HMDB01875 | Methanol | 57.5 | 49.8 |
| HMDB01881 | Propylene glycol | 1.9 | 6.0 |
| HMDB04983 | Dimethylsulfone | 0.5 | 3.6 |