Auxiliary Material: def_mix_serum_n_csf_5

Spectrum with Fit

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HMDB IDCompound NameBayesil (µM)Expert (µM)
HMDB00019 2-Oxoisovalerate12.18.5
HMDB00023 3-Hydroxyisobutyrate0.40.0
HMDB00042 Acetic acid49.746.7
HMDB00043 Betaine6.85.2
HMDB00060 Acetoacetate20.317.9
HMDB00064 Creatine21.714.1
HMDB00087 Dimethylamine9.16.7
HMDB00094 Citric acid67.270.0
HMDB00097 Choline11.29.3
HMDB00108 Ethanol592.4625.8
HMDB00122 D-Glucose3046.53367.3
HMDB00123 Glycine63.869.7
HMDB00131 Glycerol819.0604.2
HMDB00142 Formic acid36.733.5
HMDB00148 L-Glutamic acid41.652.1
HMDB00157 Hypoxanthine7.06.6
HMDB00158 L-Tyrosine26.527.6
HMDB00159 L-Phenylalanine39.241.1
HMDB00161 L-Alanine344.7336.0
HMDB00162 L-Proline79.7132.9
HMDB00167 L-Threonine49.862.8
HMDB00172 L-Isoleucine7.011.8
HMDB00177 L-Histidine64.269.2
HMDB00182 Lysine45.168.0
HMDB00187 L-Serine264.082.7
HMDB00190 L-Lactic acid1074.31119.6
HMDB00191 L-Aspartic acid48.010.4
HMDB00208 2-Oxoglutaric acid1.03.9
HMDB00211 Myoinositol67.847.4
HMDB00214 Ornithine38.729.4
HMDB00243 Pyruvic acid29.633.7
HMDB00254 Succinic acid4.86.6
HMDB00267 Pyroglutamic acid151.8167.9
HMDB00292 Xanthine8.011.0
HMDB00357 3-Hydroxybutyric acid33.122.5
HMDB00517 L-Arginine62.975.9
HMDB00562 Creatinine12.136.2
HMDB00641 L-Glutamine43.368.8
HMDB00660 Fructose101.766.1
HMDB00687 L-Leucine48.252.3
HMDB00691 Malonic acid20.521.5
HMDB00696 L-Methionine15.313.2
HMDB00754 3-Hydroxyisovaleric acid4.15.4
HMDB00863 Isopropanol29.040.2
HMDB00883 L-Valine82.794.6
HMDB00929 L-Tryptophan9.90.0
HMDB01659 Acetone46.846.3
HMDB01873 Isobutyric acid0.92.9
HMDB01875 Methanol115.5123.3
HMDB01881 Propylene glycol7.19.4
HMDB04983 Dimethylsulfone6.43.7