Auxiliary Material: comp_gen_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)Truth (µM)
HMDB00177 L-Histidine0.00.00.0
HMDB00696 L-Methionine0.00.00.0
HMDB00267 Pyroglutamic acid770.01166.7693.1
HMDB00754 3-Hydroxyisovaleric acid80.0123.462.1
HMDB00223 Oxalacetic acid895.20.01061.3
HMDB00243 Pyruvic acid161.3948.680.1
HMDB00087 Dimethylamine13.60.00.0
HMDB00169 Mannose1746.91177.7744.0
HMDB00182 L-Lysine584.4722.6479.0
HMDB00562 Creatinine835.8634.11043.7
HMDB00187 L-Serine541.8884.8741.1
HMDB00044 Ascorbic acid77.70.0200.0
HMDB00161 L-Alanine216.5183.3200.0
HMDB00167 L-Threonine1042.31952.7989.2
HMDB00042 Acetic acid398.5388.7403.2
-DSS1000.21000.21000.2
HMDB00064 Creatine663.2760.1534.6
HMDB00060 Acetoacetic acid215.6212.0236.2
HMDB00142 Formic acid1153.01023.91133.9
HMDB00008 2-Hydroxybutyrate740.8674.2751.0
HMDB00023 3-Hydroxyisobutyric acid47.50.043.6
HMDB00407 2-Hydroxyisovaleric acid173.5190.6185.9
HMDB00148 L-Glutamic acid406.1570.7200.0
HMDB00208 2-Oxoglutaric acid251.6258.0216.6
HMDB00097 Choline61.689.969.0
HMDB04983 Dimethyl sulfone49.257.235.6
HMDB00687 L-Leucine550.3613.0542.4
HMDB00863 Isopropanol2432.72383.62439.9
HMDB00094 Citric acid4719.94083.74708.9
HMDB01659 Acetone747.4740.9746.8
HMDB00254 Succinic acid91.676.8101.3
HMDB00929 L-Tryptophan108.40.0163.1
HMDB00211 Myoinositol1928.51250.22217.4
HMDB00190 L-Lactic acid33381.733811.833896.8
HMDB00883 L-Valine293.5290.2287.7
HMDB02712 1,5-Anhydrosorbitol713.1947.4560.0
HMDB01881 Propylene glycol0.00.00.0
HMDB00660 Fructose4613.44477.74039.3
HMDB00641 L-Glutamine12601.512005.612661.2
HMDB00172 L-Isoleucine0.00.00.0
HMDB00122 Glucose73485.873573.274104.4
HMDB00131 Glycerol1087.90.01005.9
HMDB01875 Methanol317.4423.2305.3
HMDB00019 Alpha-ketoisovaleric acid0.00.021.9
HMDB00357 3-Hydroxybutyric acid440.2578.8439.4
HMDB00292 Xanthine75.70.083.2
HMDB00294 Urea0.00.00.0
HMDB00158 L-Tyrosine0.00.00.0
HMDB00159 L-Phenylalanine360.7430.0359.3