Auxiliary Material: biological_serum_28
Spectrum with Fit
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Quantities
| HMDB ID | Compound Name | Bayesil (µM) | Expert (µM) |
|---|---|---|---|
| - | DSS | 798.0 | 798.0 |
| HMDB00001 | 1-Methylhistidine | 34.8 | 14.6 |
| HMDB00008 | 2-Hydroxybutyrate | 19.2 | 23.3 |
| HMDB00042 | Acetic acid | 25.7 | 31.9 |
| HMDB00043 | Betaine | 19.6 | 19.4 |
| HMDB00060 | Acetoacetate | 0.0 | 2.4 |
| HMDB00062 | L-Carnitine | 19.0 | 13.5 |
| HMDB00064 | Creatine | 4.3 | 14.5 |
| HMDB00094 | Citric acid | 78.6 | 63.6 |
| HMDB00097 | Choline | 2.4 | 4.0 |
| HMDB00108 | Ethanol | 12.8 | 13.4 |
| HMDB00122 | D-Glucose | 3086.9 | 3472.9 |
| HMDB00123 | Glycine | 123.1 | 149.8 |
| HMDB00131 | Glycerol | 68.6 | 97.4 |
| HMDB00142 | Formic acid | 10.9 | 0.0 |
| HMDB00148 | L-Glutamic acid | 39.5 | 57.8 |
| HMDB00157 | Hypoxanthine | 13.2 | 10.8 |
| HMDB00158 | L-Tyrosine | 34.3 | 38.4 |
| HMDB00159 | L-Phenylalanine | 32.1 | 35.5 |
| HMDB00161 | L-Alanine | 275.5 | 267.5 |
| HMDB00162 | L-Proline | 69.5 | 71.5 |
| HMDB00167 | L-Threonine | 116.2 | 97.4 |
| HMDB00168 | L-Asparagine | 2.6 | 0.0 |
| HMDB00172 | L-Isoleucine | 28.3 | 43.5 |
| HMDB00177 | L-Histidine | 32.0 | 47.4 |
| HMDB00182 | Lysine | 73.5 | 55.8 |
| HMDB00187 | L-Serine | 119.3 | 101.4 |
| HMDB00190 | L-Lactic acid | 727.2 | 829.0 |
| HMDB00191 | L-Aspartic acid | 27.7 | 0.0 |
| HMDB00214 | Ornithine | 0.6 | 18.2 |
| HMDB00243 | Pyruvic acid | 42.7 | 43.5 |
| HMDB00254 | Succinic acid | 0.5 | 2.8 |
| HMDB00357 | 3-Hydroxybutyric acid | 52.5 | 56.9 |
| HMDB00517 | L-Arginine | 48.7 | 53.4 |
| HMDB00562 | Creatinine | 48.7 | 50.4 |
| HMDB00641 | L-Glutamine | 260.2 | 280.0 |
| HMDB00687 | L-Leucine | 62.1 | 68.4 |
| HMDB00691 | Malonic acid | 4.8 | 4.7 |
| HMDB00696 | L-Methionine | 19.4 | 20.9 |
| HMDB00863 | Isopropanol | 4.9 | 5.5 |
| HMDB00883 | L-Valine | 115.3 | 135.6 |
| HMDB00929 | L-Tryptophan | 10.1 | 0.0 |
| HMDB01659 | Acetone | 18.8 | 18.0 |
| HMDB01873 | Isobutyric acid | 5.0 | 6.5 |
| HMDB01875 | Methanol | 65.9 | 65.9 |
| HMDB01881 | Propylene glycol | 3.4 | 10.1 |
| HMDB04983 | Dimethylsulfone | 1.3 | 2.1 |