Auxiliary Material: comp_gen_csf_3

Spectrum with Fit

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Quantities

HMDB IDCompound NameBayesil (µM)Expert (µM)Truth (µM)
HMDB00177 L-Histidine443.6521.1481.2
HMDB00696 L-Methionine124.60.0136.1
HMDB00267 Pyroglutamic acid340.2471.6279.6
HMDB00754 3-Hydroxyisovaleric acid214.7454.458.9
HMDB00223 Oxalacetic acid334.40.0476.6
HMDB00243 Pyruvic acid1161.71098.61151.6
HMDB00087 Dimethylamine18.50.034.7
HMDB00169 Mannose980.80.0459.7
HMDB00182 L-Lysine335.1391.0202.2
HMDB00562 Creatinine1003.9938.31009.7
HMDB00187 L-Serine997.6559.7920.9
HMDB00044 Ascorbic acid491.30.0200.3
HMDB00161 L-Alanine196.7166.3200.3
HMDB00167 L-Threonine1061.91101.91051.9
HMDB00042 Acetic acid2096.42079.62114.6
-DSS1001.41001.41001.4
HMDB00064 Creatine1292.11348.41376.9
HMDB00060 Acetoacetic acid266.3276.9242.9
HMDB00142 Formic acid777.0734.5796.0
HMDB00008 2-Hydroxybutyrate146.1119.3145.4
HMDB00023 3-Hydroxyisobutyric acid158.9261.0148.9
HMDB00407 2-Hydroxyisovaleric acid80.60.095.5
HMDB00148 L-Glutamic acid399.8859.1200.3
HMDB00208 2-Oxoglutaric acid191.60.0163.2
HMDB00097 Choline114.0109.5108.9
HMDB04983 Dimethyl sulfone50.757.238.5
HMDB00687 L-Leucine341.3251.3334.1
HMDB00863 Isopropanol2305.52329.62303.8
HMDB00094 Citric acid6259.85411.06230.7
HMDB01659 Acetone295.2280.8291.8
HMDB00254 Succinic acid54.081.356.8
HMDB00929 L-Tryptophan188.50.0208.4
HMDB00211 Myoinositol2292.72529.92454.2
HMDB00190 L-Lactic acid43570.344002.444416.9
HMDB00883 L-Valine0.00.00.0
HMDB02712 1,5-Anhydrosorbitol603.4306.6287.5
HMDB01881 Propylene glycol51.60.00.0
HMDB00660 Fructose2160.31918.11916.2
HMDB00641 L-Glutamine10135.39651.710079.9
HMDB00172 L-Isoleucine183.7145.2184.2
HMDB00122 Glucose45875.644994.746778.6
HMDB00131 Glycerol892.2306.7636.8
HMDB01875 Methanol698.7627.1690.1
HMDB00019 Alpha-ketoisovaleric acid106.078.981.3
HMDB00357 3-Hydroxybutyric acid1070.2946.61041.4
HMDB00292 Xanthine232.10.0226.1
HMDB00294 Urea0.00.00.0
HMDB00158 L-Tyrosine128.4203.7191.4
HMDB00159 L-Phenylalanine359.9526.5346.8