Auxiliary Material: def_mix_serum_n_csf_2

Spectrum with Fit

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HMDB IDCompound NameBayesil (µM)Expert (µM)
HMDB00019 2-Oxoisovalerate14.68.6
HMDB00023 3-Hydroxyisobutyrate1.60.0
HMDB00042 Acetic acid46.850.6
HMDB00043 Betaine0.06.0
HMDB00060 Acetoacetate21.519.5
HMDB00064 Creatine11.014.8
HMDB00087 Dimethylamine7.46.6
HMDB00094 Citric acid70.569.5
HMDB00097 Choline12.510.4
HMDB00108 Ethanol580.3621.8
HMDB00122 D-Glucose3222.73273.6
HMDB00123 Glycine22.766.9
HMDB00131 Glycerol824.9601.4
HMDB00142 Formic acid35.832.5
HMDB00148 L-Glutamic acid30.949.5
HMDB00157 Hypoxanthine8.27.7
HMDB00158 L-Tyrosine27.026.9
HMDB00159 L-Phenylalanine38.441.6
HMDB00161 L-Alanine339.9328.4
HMDB00162 L-Proline105.6128.3
HMDB00167 L-Threonine74.057.5
HMDB00172 L-Isoleucine9.911.9
HMDB00177 L-Histidine69.075.9
HMDB00182 Lysine67.165.7
HMDB00187 L-Serine312.090.1
HMDB00190 L-Lactic acid1066.01140.0
HMDB00191 L-Aspartic acid21.113.8
HMDB00208 2-Oxoglutaric acid9.83.3
HMDB00211 Myoinositol45.051.7
HMDB00214 Ornithine16.924.8
HMDB00243 Pyruvic acid27.634.6
HMDB00254 Succinic acid4.41.0
HMDB00267 Pyroglutamic acid185.5215.6
HMDB00292 Xanthine26.517.0
HMDB00357 3-Hydroxybutyric acid11.022.8
HMDB00517 L-Arginine61.959.8
HMDB00562 Creatinine28.728.7
HMDB00641 L-Glutamine71.778.0
HMDB00660 Fructose60.384.0
HMDB00687 L-Leucine50.850.5
HMDB00691 Malonic acid6.424.5
HMDB00696 L-Methionine13.613.4
HMDB00754 3-Hydroxyisovaleric acid6.54.5
HMDB00863 Isopropanol43.738.6
HMDB00883 L-Valine70.979.5
HMDB00929 L-Tryptophan14.10.0
HMDB01659 Acetone47.246.6
HMDB01873 Isobutyric acid0.80.8
HMDB01875 Methanol150.1122.5
HMDB01881 Propylene glycol7.49.1
HMDB04983 Dimethylsulfone4.61.3