Auxiliary Material: def_mix_csf_4

Spectrum with Fit

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HMDB IDCompound NameBayesil (µM)Expert (µM)
-DSS878.4878.4
HMDB00008 2-Hydroxybutyrate3.30.0
HMDB00019 2-Oxoisovalerate8.54.9
HMDB00023 3-Hydroxyisobutyrate1.20.0
HMDB00042 Acetic acid42.742.5
HMDB00060 Acetoacetate10.66.2
HMDB00064 Creatine19.522.9
HMDB00087 Dimethylamine0.60.0
HMDB00094 Citric acid195.1232.4
HMDB00097 Choline0.21.2
HMDB00122 D-Glucose1973.62132.6
HMDB00131 Glycerol67.839.0
HMDB00142 Formic acid36.135.4
HMDB00148 L-Glutamic acid18.06.6
HMDB00158 L-Tyrosine10.59.7
HMDB00159 L-Phenylalanine10.511.7
HMDB00161 L-Alanine38.438.6
HMDB00167 L-Threonine30.623.7
HMDB00172 L-Isoleucine3.13.3
HMDB00177 L-Histidine13.514.6
HMDB00182 Lysine20.621.3
HMDB00187 L-Serine85.218.5
HMDB00190 L-Lactic acid1194.41280.9
HMDB00208 2-Oxoglutaric acid3.16.3
HMDB00211 Myoinositol44.754.8
HMDB00243 Pyruvic acid40.241.6
HMDB00254 Succinic acid2.32.0
HMDB00267 Pyroglutamic acid222.3228.7
HMDB00292 Xanthine9.215.4
HMDB00357 3-Hydroxybutyric acid8.68.8
HMDB00407 2-Hydroxyisovaleric acid11.29.5
HMDB00562 Creatinine22.920.8
HMDB00641 L-Glutamine106.4115.0
HMDB00660 Fructose122.3182.7
HMDB00687 L-Leucine11.012.5
HMDB00696 L-Methionine7.15.7
HMDB00754 3-Hydroxyisovaleric acid4.04.9
HMDB00863 Isopropanol18.417.3
HMDB00883 L-Valine12.412.5
HMDB00929 L-Tryptophan5.00.0
HMDB01659 Acetone16.114.9
HMDB01875 Methanol88.592.2
HMDB01881 Propylene glycol15.515.1
HMDB04983 Dimethylsulfone6.42.8