Auxiliary Material: def_mix_serum_n_csf_4

Spectrum with Fit

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HMDB IDCompound NameBayesil (µM)Expert (µM)
HMDB00019 2-Oxoisovalerate15.99.6
HMDB00023 3-Hydroxyisobutyrate0.90.0
HMDB00042 Acetic acid46.751.6
HMDB00043 Betaine2.75.2
HMDB00060 Acetoacetate18.317.8
HMDB00064 Creatine12.813.8
HMDB00087 Dimethylamine7.96.8
HMDB00094 Citric acid69.472.8
HMDB00097 Choline12.89.3
HMDB00108 Ethanol578.5628.9
HMDB00122 D-Glucose3327.13468.0
HMDB00123 Glycine43.075.2
HMDB00131 Glycerol891.3633.4
HMDB00142 Formic acid41.037.3
HMDB00148 L-Glutamic acid40.255.6
HMDB00157 Hypoxanthine6.87.1
HMDB00158 L-Tyrosine29.229.4
HMDB00159 L-Phenylalanine44.043.8
HMDB00161 L-Alanine357.3350.8
HMDB00162 L-Proline132.0132.3
HMDB00167 L-Threonine72.272.7
HMDB00172 L-Isoleucine10.811.8
HMDB00177 L-Histidine66.978.4
HMDB00182 Lysine73.172.6
HMDB00187 L-Serine273.8102.1
HMDB00190 L-Lactic acid1104.11184.6
HMDB00191 L-Aspartic acid26.310.6
HMDB00208 2-Oxoglutaric acid3.64.0
HMDB00211 Myoinositol43.860.1
HMDB00214 Ornithine18.131.6
HMDB00243 Pyruvic acid26.231.6
HMDB00254 Succinic acid4.01.6
HMDB00267 Pyroglutamic acid176.8221.3
HMDB00292 Xanthine18.814.2
HMDB00357 3-Hydroxybutyric acid38.221.9
HMDB00517 L-Arginine89.875.2
HMDB00562 Creatinine19.128.1
HMDB00641 L-Glutamine68.792.6
HMDB00660 Fructose108.489.1
HMDB00687 L-Leucine53.155.5
HMDB00691 Malonic acid12.117.8
HMDB00696 L-Methionine18.013.8
HMDB00754 3-Hydroxyisovaleric acid4.95.1
HMDB00863 Isopropanol53.739.4
HMDB00883 L-Valine80.788.3
HMDB00929 L-Tryptophan10.90.0
HMDB01659 Acetone49.847.5
HMDB01873 Isobutyric acid2.11.5
HMDB01875 Methanol137.6132.9
HMDB01881 Propylene glycol15.49.5
HMDB04983 Dimethylsulfone4.12.4