Auxiliary Material: def_mix_csf_2

Spectrum with Fit

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HMDB IDCompound NameBayesil (µM)Expert (µM)
HMDB00008 2-Hydroxybutyrate3.20.0
HMDB00019 2-Oxoisovalerate7.94.8
HMDB00023 3-Hydroxyisobutyrate0.50.0
HMDB00042 Acetic acid46.246.6
HMDB00060 Acetoacetate9.77.7
HMDB00064 Creatine27.323.2
HMDB00087 Dimethylamine4.70.0
HMDB00094 Citric acid212.7237.2
HMDB00097 Choline3.52.5
HMDB00122 D-Glucose2188.62296.6
HMDB00131 Glycerol99.736.4
HMDB00142 Formic acid37.036.9
HMDB00148 L-Glutamic acid19.50.0
HMDB00158 L-Tyrosine10.19.6
HMDB00159 L-Phenylalanine11.312.6
HMDB00161 L-Alanine41.841.8
HMDB00167 L-Threonine23.724.2
HMDB00172 L-Isoleucine2.93.7
HMDB00177 L-Histidine13.817.0
HMDB00182 Lysine12.720.8
HMDB00187 L-Serine185.40.0
HMDB00190 L-Lactic acid1276.21384.4
HMDB00208 2-Oxoglutaric acid6.93.9
HMDB00211 Myoinositol78.058.1
HMDB00243 Pyruvic acid37.143.9
HMDB00254 Succinic acid4.72.5
HMDB00267 Pyroglutamic acid230.1245.2
HMDB00292 Xanthine5.79.3
HMDB00357 3-Hydroxybutyric acid8.37.9
HMDB00407 2-Hydroxyisovaleric acid8.56.0
HMDB00562 Creatinine19.222.5
HMDB00641 L-Glutamine106.2135.3
HMDB00660 Fructose151.1208.6
HMDB00687 L-Leucine11.213.7
HMDB00696 L-Methionine6.45.0
HMDB00754 3-Hydroxyisovaleric acid7.65.6
HMDB00863 Isopropanol17.717.9
HMDB00883 L-Valine13.413.7
HMDB00929 L-Tryptophan6.40.0
HMDB01659 Acetone16.215.1
HMDB01875 Methanol100.793.8
HMDB01881 Propylene glycol10.215.7
HMDB04983 Dimethylsulfone7.53.0