Auxiliary Material: def_mix_csf_5

Spectrum with Fit

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Quantities

HMDB IDCompound NameBayesil (µM)Expert (µM)
-DSS874.0874.0
HMDB00008 2-Hydroxybutyrate5.60.0
HMDB00019 2-Oxoisovalerate9.24.8
HMDB00023 3-Hydroxyisobutyrate1.80.0
HMDB00042 Acetic acid46.045.4
HMDB00060 Acetoacetate9.27.8
HMDB00064 Creatine28.621.1
HMDB00087 Dimethylamine4.40.0
HMDB00094 Citric acid217.1230.1
HMDB00097 Choline3.53.8
HMDB00122 D-Glucose2081.72215.0
HMDB00131 Glycerol88.933.0
HMDB00142 Formic acid37.835.3
HMDB00148 L-Glutamic acid11.58.5
HMDB00158 L-Tyrosine11.310.8
HMDB00159 L-Phenylalanine12.711.6
HMDB00161 L-Alanine41.441.8
HMDB00167 L-Threonine24.921.9
HMDB00172 L-Isoleucine2.73.2
HMDB00177 L-Histidine17.116.8
HMDB00182 Lysine31.720.2
HMDB00187 L-Serine212.98.4
HMDB00190 L-Lactic acid1224.11341.7
HMDB00208 2-Oxoglutaric acid15.54.5
HMDB00211 Myoinositol65.647.6
HMDB00243 Pyruvic acid33.139.7
HMDB00254 Succinic acid3.72.6
HMDB00267 Pyroglutamic acid228.6245.5
HMDB00292 Xanthine10.615.6
HMDB00357 3-Hydroxybutyric acid12.98.2
HMDB00407 2-Hydroxyisovaleric acid17.713.8
HMDB00562 Creatinine15.221.9
HMDB00641 L-Glutamine106.1129.3
HMDB00660 Fructose161.7160.1
HMDB00687 L-Leucine10.313.0
HMDB00696 L-Methionine4.75.5
HMDB00754 3-Hydroxyisovaleric acid4.75.3
HMDB00863 Isopropanol20.518.0
HMDB00883 L-Valine13.613.8
HMDB00929 L-Tryptophan5.20.0
HMDB01659 Acetone16.815.6
HMDB01875 Methanol92.592.5
HMDB01881 Propylene glycol18.013.6
HMDB04983 Dimethylsulfone8.02.9