Auxiliary Material: def_mix_csf_3

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-Hydroxybutyrate4.60.0
HMDB00019 2-Oxoisovalerate9.84.9
HMDB00023 3-Hydroxyisobutyrate2.60.0
HMDB00042 Acetic acid44.745.0
HMDB00060 Acetoacetate9.97.7
HMDB00064 Creatine23.318.4
HMDB00087 Dimethylamine3.90.0
HMDB00094 Citric acid222.7253.9
HMDB00097 Choline2.02.7
HMDB00122 D-Glucose2124.12239.2
HMDB00131 Glycerol39.230.9
HMDB00142 Formic acid39.335.2
HMDB00148 L-Glutamic acid0.013.8
HMDB00158 L-Tyrosine9.58.7
HMDB00159 L-Phenylalanine10.913.3
HMDB00161 L-Alanine42.043.3
HMDB00167 L-Threonine20.324.0
HMDB00172 L-Isoleucine4.23.0
HMDB00177 L-Histidine13.012.2
HMDB00182 Lysine22.818.7
HMDB00187 L-Serine85.85.0
HMDB00190 L-Lactic acid1268.41396.0
HMDB00208 2-Oxoglutaric acid5.24.5
HMDB00211 Myoinositol44.451.2
HMDB00243 Pyruvic acid41.042.8
HMDB00254 Succinic acid4.50.6
HMDB00267 Pyroglutamic acid205.0244.7
HMDB00292 Xanthine14.616.6
HMDB00357 3-Hydroxybutyric acid10.47.8
HMDB00407 2-Hydroxyisovaleric acid12.210.9
HMDB00562 Creatinine19.822.8
HMDB00641 L-Glutamine107.4130.7
HMDB00660 Fructose200.2219.4
HMDB00687 L-Leucine11.612.0
HMDB00696 L-Methionine5.25.0
HMDB00754 3-Hydroxyisovaleric acid4.25.2
HMDB00863 Isopropanol19.718.3
HMDB00883 L-Valine16.914.7
HMDB00929 L-Tryptophan6.70.0
HMDB01659 Acetone17.215.4
HMDB01875 Methanol97.498.6
HMDB01881 Propylene glycol17.913.1
HMDB04983 Dimethylsulfone7.02.5