Auxiliary Material: biological_serum_6
Spectrum with Fit
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Quantities
| HMDB ID | Compound Name | Bayesil (µM) | Expert (µM) |
|---|---|---|---|
| - | DSS | 797.5 | 797.5 |
| HMDB00001 | 1-Methylhistidine | 21.0 | 10.1 |
| HMDB00008 | 2-Hydroxybutyrate | 19.2 | 19.5 |
| HMDB00042 | Acetic acid | 50.1 | 53.2 |
| HMDB00043 | Betaine | 20.1 | 16.7 |
| HMDB00060 | Acetoacetate | 2.6 | 0.8 |
| HMDB00062 | L-Carnitine | 31.1 | 27.0 |
| HMDB00064 | Creatine | 18.7 | 26.1 |
| HMDB00094 | Citric acid | 65.1 | 62.0 |
| HMDB00097 | Choline | 9.7 | 10.5 |
| HMDB00108 | Ethanol | 11.5 | 12.4 |
| HMDB00122 | D-Glucose | 3051.8 | 3290.2 |
| HMDB00123 | Glycine | 185.5 | 208.3 |
| HMDB00131 | Glycerol | 149.6 | 132.2 |
| HMDB00142 | Formic acid | 7.4 | 0.0 |
| HMDB00148 | L-Glutamic acid | 69.0 | 56.6 |
| HMDB00157 | Hypoxanthine | 11.0 | 0.0 |
| HMDB00158 | L-Tyrosine | 35.4 | 27.5 |
| HMDB00159 | L-Phenylalanine | 38.1 | 34.4 |
| HMDB00161 | L-Alanine | 195.3 | 192.4 |
| HMDB00162 | L-Proline | 85.6 | 55.5 |
| HMDB00167 | L-Threonine | 93.4 | 64.7 |
| HMDB00168 | L-Asparagine | 44.1 | 0.0 |
| HMDB00172 | L-Isoleucine | 27.9 | 32.2 |
| HMDB00177 | L-Histidine | 40.7 | 38.7 |
| HMDB00182 | Lysine | 59.6 | 78.3 |
| HMDB00187 | L-Serine | 147.8 | 60.3 |
| HMDB00190 | L-Lactic acid | 1029.0 | 1152.9 |
| HMDB00191 | L-Aspartic acid | 39.7 | 16.6 |
| HMDB00214 | Ornithine | 0.0 | 14.4 |
| HMDB00243 | Pyruvic acid | 13.5 | 12.8 |
| HMDB00254 | Succinic acid | 5.7 | 5.3 |
| HMDB00357 | 3-Hydroxybutyric acid | 28.5 | 29.7 |
| HMDB00517 | L-Arginine | 69.5 | 67.2 |
| HMDB00562 | Creatinine | 44.7 | 38.0 |
| HMDB00641 | L-Glutamine | 266.2 | 266.4 |
| HMDB00687 | L-Leucine | 57.3 | 57.1 |
| HMDB00691 | Malonic acid | 12.8 | 11.9 |
| HMDB00696 | L-Methionine | 10.8 | 10.2 |
| HMDB00863 | Isopropanol | 12.1 | 12.1 |
| HMDB00883 | L-Valine | 108.4 | 115.6 |
| HMDB00929 | L-Tryptophan | 11.6 | 0.0 |
| HMDB01659 | Acetone | 12.0 | 12.7 |
| HMDB01873 | Isobutyric acid | 5.0 | 4.0 |
| HMDB01875 | Methanol | 191.0 | 193.4 |
| HMDB01881 | Propylene glycol | 10.5 | 5.9 |
| HMDB04983 | Dimethylsulfone | 1.7 | 1.9 |