Auxiliary Material: biological_serum_4
Spectrum with Fit
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Quantities
| HMDB ID | Compound Name | Bayesil (µM) | Expert (µM) |
|---|---|---|---|
| - | DSS | 789.2 | 789.2 |
| HMDB00001 | 1-Methylhistidine | 59.4 | 20.2 |
| HMDB00008 | 2-Hydroxybutyrate | 90.1 | 96.4 |
| HMDB00042 | Acetic acid | 32.9 | 35.0 |
| HMDB00043 | Betaine | 16.2 | 15.2 |
| HMDB00060 | Acetoacetate | 4.0 | 2.9 |
| HMDB00062 | L-Carnitine | 35.2 | 27.9 |
| HMDB00064 | Creatine | 13.5 | 20.6 |
| HMDB00094 | Citric acid | 96.2 | 94.0 |
| HMDB00097 | Choline | 7.7 | 8.7 |
| HMDB00108 | Ethanol | 9.0 | 9.7 |
| HMDB00122 | D-Glucose | 2549.5 | 2966.9 |
| HMDB00123 | Glycine | 169.0 | 192.1 |
| HMDB00131 | Glycerol | 103.7 | 97.6 |
| HMDB00142 | Formic acid | 13.4 | 0.0 |
| HMDB00148 | L-Glutamic acid | 41.8 | 71.3 |
| HMDB00157 | Hypoxanthine | 18.0 | 0.0 |
| HMDB00158 | L-Tyrosine | 37.2 | 31.5 |
| HMDB00159 | L-Phenylalanine | 41.5 | 48.5 |
| HMDB00161 | L-Alanine | 243.1 | 246.1 |
| HMDB00162 | L-Proline | 84.1 | 64.2 |
| HMDB00167 | L-Threonine | 102.8 | 98.7 |
| HMDB00168 | L-Asparagine | 0.0 | 0.0 |
| HMDB00172 | L-Isoleucine | 44.3 | 58.3 |
| HMDB00177 | L-Histidine | 15.3 | 42.1 |
| HMDB00182 | Lysine | 77.5 | 98.8 |
| HMDB00187 | L-Serine | 130.1 | 137.3 |
| HMDB00190 | L-Lactic acid | 819.3 | 941.0 |
| HMDB00191 | L-Aspartic acid | 41.2 | 0.0 |
| HMDB00214 | Ornithine | 0.0 | 16.9 |
| HMDB00243 | Pyruvic acid | 12.5 | 16.6 |
| HMDB00254 | Succinic acid | 0.8 | 3.3 |
| HMDB00357 | 3-Hydroxybutyric acid | 342.9 | 386.8 |
| HMDB00517 | L-Arginine | 60.1 | 56.6 |
| HMDB00562 | Creatinine | 38.3 | 43.0 |
| HMDB00641 | L-Glutamine | 249.8 | 279.1 |
| HMDB00687 | L-Leucine | 107.2 | 111.7 |
| HMDB00691 | Malonic acid | 2.4 | 9.6 |
| HMDB00696 | L-Methionine | 19.2 | 10.3 |
| HMDB00863 | Isopropanol | 10.4 | 12.2 |
| HMDB00883 | L-Valine | 141.8 | 166.7 |
| HMDB00929 | L-Tryptophan | 14.5 | 0.0 |
| HMDB01659 | Acetone | 113.4 | 116.0 |
| HMDB01873 | Isobutyric acid | 5.6 | 8.3 |
| HMDB01875 | Methanol | 59.8 | 56.0 |
| HMDB01881 | Propylene glycol | 9.2 | 11.2 |
| HMDB04983 | Dimethylsulfone | 3.1 | 4.1 |