Auxiliary Material: def_mix_csf_5

Spectrum with Fit

The spectra viewer shows the processed spectrum (black) and the fit (blue). Details in the spectrum can be examined by zooming in on regions of interest (Press Option or Alt and drag around an area; or use a scroll wheel to zoom the X-axis and press Option or Alt while using a scroll wheel to zoom the Y-axis). More info...

HMDB IDCompound NameBayesil (µM)Expert (µM)
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