Auxiliary Material: def_mix_csf_3

Spectrum with Fit

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HMDB IDCompound NameBayesil (µM)Expert (µM)
-DSS875.7875.7
HMDB00008 2-Hydroxybutyrate4.60.0
HMDB00019 2-Oxoisovalerate9.84.9
HMDB00023 3-Hydroxyisobutyrate2.60.0
HMDB00042 Acetic acid44.745.0
HMDB00060 Acetoacetate9.97.7
HMDB00064 Creatine23.318.4
HMDB00087 Dimethylamine3.90.0
HMDB00094 Citric acid222.7253.9
HMDB00097 Choline2.02.7
HMDB00122 D-Glucose2124.12239.2
HMDB00131 Glycerol39.230.9
HMDB00142 Formic acid39.335.2
HMDB00148 L-Glutamic acid0.013.8
HMDB00158 L-Tyrosine9.58.7
HMDB00159 L-Phenylalanine10.913.3
HMDB00161 L-Alanine42.043.3
HMDB00167 L-Threonine20.324.0
HMDB00172 L-Isoleucine4.23.0
HMDB00177 L-Histidine13.012.2
HMDB00182 Lysine22.818.7
HMDB00187 L-Serine85.85.0
HMDB00190 L-Lactic acid1268.41396.0
HMDB00208 2-Oxoglutaric acid5.24.5
HMDB00211 Myoinositol44.451.2
HMDB00243 Pyruvic acid41.042.8
HMDB00254 Succinic acid4.50.6
HMDB00267 Pyroglutamic acid205.0244.7
HMDB00292 Xanthine14.616.6
HMDB00357 3-Hydroxybutyric acid10.47.8
HMDB00407 2-Hydroxyisovaleric acid12.210.9
HMDB00562 Creatinine19.822.8
HMDB00641 L-Glutamine107.4130.7
HMDB00660 Fructose200.2219.4
HMDB00687 L-Leucine11.612.0
HMDB00696 L-Methionine5.25.0
HMDB00754 3-Hydroxyisovaleric acid4.25.2
HMDB00863 Isopropanol19.718.3
HMDB00883 L-Valine16.914.7
HMDB00929 L-Tryptophan6.70.0
HMDB01659 Acetone17.215.4
HMDB01875 Methanol97.498.6
HMDB01881 Propylene glycol17.913.1
HMDB04983 Dimethylsulfone7.02.5