Auxiliary Material: def_mix_csf_4

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)
-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