Auxiliary Material: comp_gen_csf_1

Spectrum with Fit

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HMDB IDCompound NameBayesil (µM)Expert (µM)Truth (µM)
HMDB00177 L-Histidine341.4484.9336.8
HMDB00696 L-Methionine210.9187.8141.9
HMDB00267 Pyroglutamic acid217.0402.3214.5
HMDB00754 3-Hydroxyisovaleric acid0.090.271.3
HMDB00223 Oxalacetic acid1321.60.0313.2
HMDB00243 Pyruvic acid1172.22236.92095.9
HMDB00087 Dimethylamine51.90.054.0
HMDB00169 Mannose768.90.0143.1
HMDB00182 L-Lysine852.8882.8846.5
HMDB00562 Creatinine642.4775.4730.1
HMDB00187 L-Serine586.5776.2655.8
HMDB00044 Ascorbic acid951.20.0200.7
HMDB00161 L-Alanine209.8177.0200.7
HMDB00167 L-Threonine277.5578.4349.4
HMDB00042 Acetic acid1529.81564.41560.4
-DSS1003.51003.51003.5
HMDB00064 Creatine672.4556.8590.5
HMDB00060 Acetoacetic acid359.0372.0366.4
HMDB00142 Formic acid376.1442.0354.5
HMDB00008 2-Hydroxybutyrate788.0764.8792.4
HMDB00023 3-Hydroxyisobutyric acid73.90.087.6
HMDB00407 2-Hydroxyisovaleric acid88.383.687.7
HMDB00148 L-Glutamic acid651.5328.0200.7
HMDB00208 2-Oxoglutaric acid165.9250.9155.2
HMDB00097 Choline91.3116.684.9
HMDB04983 Dimethyl sulfone56.447.352.8
HMDB00687 L-Leucine246.1246.9243.6
HMDB00863 Isopropanol730.32053.22182.5
HMDB00094 Citric acid1250.21273.21232.9
HMDB01659 Acetone574.6578.4572.1
HMDB00254 Succinic acid0.0148.7123.0
HMDB00929 L-Tryptophan0.0141.0114.0
HMDB00211 Myoinositol2401.82082.02132.2
HMDB00190 L-Lactic acid25725.025935.826039.5
HMDB00883 L-Valine327.7295.4308.6
HMDB02712 1,5-Anhydrosorbitol891.3477.0340.6
HMDB01881 Propylene glycol1848.81794.81817.7
HMDB00660 Fructose4573.65171.54787.2
HMDB00641 L-Glutamine9067.98958.49590.7
HMDB00172 L-Isoleucine42.849.246.8
HMDB00122 Glucose44138.845451.245420.1
HMDB00131 Glycerol592.6921.2758.8
HMDB01875 Methanol1881.62338.22344.3
HMDB00019 Alpha-ketoisovaleric acid97.1106.2119.7
HMDB00357 3-Hydroxybutyric acid3827.41612.21446.6
HMDB00292 Xanthine266.4218.4322.3
HMDB00294 Urea0.00.00.0
HMDB00158 L-Tyrosine644.9672.7648.2
HMDB00159 L-Phenylalanine0.00.00.0