Auxiliary Material: biological_serum_2
Spectrum with Fit
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Quantities
| HMDB ID | Compound Name | Bayesil (µM) | Expert (µM) |
|---|---|---|---|
| - | DSS | 796.8 | 796.8 |
| HMDB00001 | 1-Methylhistidine | 71.6 | 11.5 |
| HMDB00008 | 2-Hydroxybutyrate | 20.2 | 27.9 |
| HMDB00042 | Acetic acid | 53.6 | 60.6 |
| HMDB00043 | Betaine | 16.7 | 16.0 |
| HMDB00060 | Acetoacetate | 5.2 | 6.7 |
| HMDB00062 | L-Carnitine | 25.5 | 17.7 |
| HMDB00064 | Creatine | 12.8 | 16.8 |
| HMDB00094 | Citric acid | 83.6 | 71.2 |
| HMDB00097 | Choline | 12.2 | 12.1 |
| HMDB00108 | Ethanol | 100.7 | 85.0 |
| HMDB00122 | D-Glucose | 2786.5 | 3077.8 |
| HMDB00123 | Glycine | 105.4 | 134.8 |
| HMDB00131 | Glycerol | 81.7 | 111.3 |
| HMDB00142 | Formic acid | 21.9 | 12.6 |
| HMDB00148 | L-Glutamic acid | 145.4 | 101.6 |
| HMDB00157 | Hypoxanthine | 15.5 | 0.0 |
| HMDB00158 | L-Tyrosine | 35.3 | 32.6 |
| HMDB00159 | L-Phenylalanine | 39.5 | 41.1 |
| HMDB00161 | L-Alanine | 218.1 | 218.0 |
| HMDB00162 | L-Proline | 79.2 | 76.8 |
| HMDB00167 | L-Threonine | 84.1 | 71.8 |
| HMDB00168 | L-Asparagine | 0.0 | 0.0 |
| HMDB00172 | L-Isoleucine | 31.3 | 43.4 |
| HMDB00177 | L-Histidine | 14.5 | 47.3 |
| HMDB00182 | Lysine | 86.7 | 89.6 |
| HMDB00187 | L-Serine | 164.3 | 74.3 |
| HMDB00190 | L-Lactic acid | 914.7 | 951.6 |
| HMDB00191 | L-Aspartic acid | 52.8 | 23.1 |
| HMDB00214 | Ornithine | 0.0 | 25.7 |
| HMDB00243 | Pyruvic acid | 15.2 | 21.2 |
| HMDB00254 | Succinic acid | 2.3 | 2.7 |
| HMDB00357 | 3-Hydroxybutyric acid | 0.0 | 104.5 |
| HMDB00517 | L-Arginine | 66.7 | 83.7 |
| HMDB00562 | Creatinine | 33.7 | 40.0 |
| HMDB00641 | L-Glutamine | 172.5 | 268.8 |
| HMDB00687 | L-Leucine | 52.9 | 61.0 |
| HMDB00691 | Malonic acid | 6.0 | 8.6 |
| HMDB00696 | L-Methionine | 9.2 | 14.7 |
| HMDB00863 | Isopropanol | 8879.7 | 9431.5 |
| HMDB00883 | L-Valine | 113.0 | 127.4 |
| HMDB00929 | L-Tryptophan | 17.4 | 0.0 |
| HMDB01659 | Acetone | 39.4 | 41.4 |
| HMDB01873 | Isobutyric acid | 16.0 | 3.8 |
| HMDB01875 | Methanol | 151.3 | 128.8 |
| HMDB01881 | Propylene glycol | 73.9 | 4.3 |
| HMDB04983 | Dimethylsulfone | 10.8 | 12.3 |