Auxiliary Material: def_mix_csf_1

Spectrum with Fit

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HMDB IDCompound NameBayesil (µM)Expert (µM)
-DSS875.0875.0
HMDB00008 2-Hydroxybutyrate5.20.0
HMDB00019 2-Oxoisovalerate9.942.9
HMDB00023 3-Hydroxyisobutyrate2.00.0
HMDB00042 Acetic acid49.250.6
HMDB00060 Acetoacetate9.97.0
HMDB00064 Creatine22.422.0
HMDB00087 Dimethylamine3.40.0
HMDB00094 Citric acid222.0245.2
HMDB00097 Choline2.93.4
HMDB00122 D-Glucose2149.22331.2
HMDB00131 Glycerol40.142.5
HMDB00142 Formic acid40.137.0
HMDB00148 L-Glutamic acid8.413.7
HMDB00158 L-Tyrosine10.19.2
HMDB00159 L-Phenylalanine11.512.3
HMDB00161 L-Alanine44.445.8
HMDB00167 L-Threonine24.526.4
HMDB00172 L-Isoleucine2.53.6
HMDB00177 L-Histidine13.211.3
HMDB00182 Lysine23.417.1
HMDB00187 L-Serine200.321.8
HMDB00190 L-Lactic acid1312.41401.2
HMDB00208 2-Oxoglutaric acid14.82.8
HMDB00211 Myoinositol59.248.8
HMDB00243 Pyruvic acid43.346.1
HMDB00254 Succinic acid3.62.4
HMDB00267 Pyroglutamic acid198.3246.3
HMDB00292 Xanthine11.213.5
HMDB00357 3-Hydroxybutyric acid12.28.3
HMDB00407 2-Hydroxyisovaleric acid8.47.2
HMDB00562 Creatinine25.425.4
HMDB00641 L-Glutamine102.1127.7
HMDB00660 Fructose150.5206.3
HMDB00687 L-Leucine10.813.2
HMDB00696 L-Methionine5.15.4
HMDB00754 3-Hydroxyisovaleric acid4.15.5
HMDB00863 Isopropanol20.919.2
HMDB00883 L-Valine13.213.0
HMDB00929 L-Tryptophan5.10.0
HMDB01659 Acetone17.315.7
HMDB01875 Methanol90.793.7
HMDB01881 Propylene glycol16.513.9
HMDB04983 Dimethylsulfone7.82.2