Auxiliary Material: comp_gen_csf_4

Spectrum with Fit

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Quantities

HMDB IDCompound NameBayesil (µM)Expert (µM)Truth (µM)
HMDB00177 L-Histidine590.5472.7638.5
HMDB00696 L-Methionine0.00.00.0
HMDB00267 Pyroglutamic acid541.61020.7635.2
HMDB00754 3-Hydroxyisovaleric acid0.00.00.0
HMDB00223 Oxalacetic acid1688.71769.8778.0
HMDB00243 Pyruvic acid715.5704.11562.1
HMDB00087 Dimethylamine47.80.036.3
HMDB00169 Mannose1329.5757.2677.4
HMDB00182 L-Lysine758.11074.9726.2
HMDB00562 Creatinine747.7753.9742.8
HMDB00187 L-Serine1361.51608.21348.6
HMDB00044 Ascorbic acid185.6513.4200.0
HMDB00161 L-Alanine207.1229.9200.0
HMDB00167 L-Threonine390.9789.3325.9
HMDB00042 Acetic acid843.2801.4850.0
-DSS1000.11000.11000.1
HMDB00064 Creatine870.5870.6876.6
HMDB00060 Acetoacetic acid357.9363.4341.9
HMDB00142 Formic acid424.1438.6430.1
HMDB00008 2-Hydroxybutyrate1139.31048.81129.7
HMDB00023 3-Hydroxyisobutyric acid13.10.00.0
HMDB00407 2-Hydroxyisovaleric acid137.30.0136.5
HMDB00148 L-Glutamic acid387.3490.9200.0
HMDB00208 2-Oxoglutaric acid63.10.036.7
HMDB00097 Choline88.095.886.1
HMDB04983 Dimethyl sulfone24.950.127.2
HMDB00687 L-Leucine382.3415.9371.9
HMDB00863 Isopropanol297.20.00.0
HMDB00094 Citric acid2069.21699.22056.6
HMDB01659 Acetone439.7450.0430.3
HMDB00254 Succinic acid130.4154.7141.7
HMDB00929 L-Tryptophan105.10.0129.9
HMDB00211 Myoinositol2222.21963.42019.6
HMDB00190 L-Lactic acid26678.426867.526822.7
HMDB00883 L-Valine198.4243.1196.1
HMDB02712 1,5-Anhydrosorbitol1258.11413.11061.4
HMDB01881 Propylene glycol2826.33230.63287.7
HMDB00660 Fructose1213.21689.21062.0
HMDB00641 L-Glutamine7888.17227.97829.2
HMDB00172 L-Isoleucine160.0196.7154.4
HMDB00122 Glucose60747.461596.360543.5
HMDB00131 Glycerol982.21101.11077.8
HMDB01875 Methanol1484.21499.61455.0
HMDB00019 Alpha-ketoisovaleric acid68.444.760.9
HMDB00357 3-Hydroxybutyric acid565.3519.9557.1
HMDB00292 Xanthine270.2799.3266.5
HMDB00294 Urea0.00.00.0
HMDB00158 L-Tyrosine445.4468.1461.8
HMDB00159 L-Phenylalanine104.6177.1140.5