Auxiliary Material: def_mix_serum_n_csf_1

Spectrum with Fit

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HMDB IDCompound NameBayesil (µM)Expert (µM)
HMDB00019 2-Oxoisovalerate11.08.1
HMDB00023 3-Hydroxyisobutyrate1.10.0
HMDB00042 Acetic acid43.348.2
HMDB00043 Betaine7.74.8
HMDB00060 Acetoacetate17.416.3
HMDB00064 Creatine13.914.0
HMDB00087 Dimethylamine7.66.0
HMDB00094 Citric acid62.962.7
HMDB00097 Choline9.58.4
HMDB00108 Ethanol519.4561.4
HMDB00122 D-Glucose2863.32882.8
HMDB00123 Glycine50.756.7
HMDB00131 Glycerol732.1564.3
HMDB00142 Formic acid35.132.6
HMDB00148 L-Glutamic acid26.357.3
HMDB00157 Hypoxanthine7.68.8
HMDB00158 L-Tyrosine26.427.5
HMDB00159 L-Phenylalanine39.836.7
HMDB00161 L-Alanine322.8319.5
HMDB00162 L-Proline102.0122.6
HMDB00167 L-Threonine59.059.0
HMDB00172 L-Isoleucine8.510.5
HMDB00177 L-Histidine54.273.6
HMDB00182 Lysine68.963.4
HMDB00187 L-Serine286.777.6
HMDB00190 L-Lactic acid987.01093.5
HMDB00191 L-Aspartic acid38.613.2
HMDB00208 2-Oxoglutaric acid12.01.9
HMDB00211 Myoinositol51.142.3
HMDB00214 Ornithine41.924.7
HMDB00243 Pyruvic acid27.031.4
HMDB00254 Succinic acid5.22.2
HMDB00267 Pyroglutamic acid175.2213.7
HMDB00292 Xanthine12.219.0
HMDB00357 3-Hydroxybutyric acid28.621.7
HMDB00517 L-Arginine73.767.2
HMDB00562 Creatinine14.428.5
HMDB00641 L-Glutamine69.386.5
HMDB00660 Fructose146.682.2
HMDB00687 L-Leucine45.650.9
HMDB00691 Malonic acid8.321.7
HMDB00696 L-Methionine15.113.0
HMDB00754 3-Hydroxyisovaleric acid3.25.3
HMDB00863 Isopropanol39.536.9
HMDB00883 L-Valine67.375.8
HMDB00929 L-Tryptophan6.20.0
HMDB01659 Acetone46.144.1
HMDB01873 Isobutyric acid1.81.1
HMDB01875 Methanol113.3123.4
HMDB01881 Propylene glycol5.49.2
HMDB04983 Dimethylsulfone3.52.5