Auxiliary Material: comp_gen_serum_4

Spectrum with Fit

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HMDB IDCompound NameBayesil (µM)Expert (µM)Truth (µM)
HMDB00177 L-Histidine1669.41803.81650.1
HMDB00696 L-Methionine333.4280.0335.1
HMDB00691 Malonic acid138.10.0132.5
HMDB00094 Citric acid1114.7964.21100.2
HMDB00254 Succinic acid101.898.8100.1
HMDB00243 Pyruvic acid482.4582.5525.1
HMDB00168 L-Asparagine902.3987.8839.0
HMDB00562 Creatinine1083.71158.31098.2
HMDB00187 L-Serine1361.11306.71316.2
HMDB00108 Ethanol122.498.7100.1
HMDB00162 L-Proline3097.52503.62908.9
HMDB00161 L-Alanine5107.94817.15127.5
HMDB00167 L-Threonine1609.41725.31611.6
HMDB00042 Acetic acid155.7173.4170.1
HMDB00043 Betaine947.71041.6937.2
-DSS1000.61000.61000.6
HMDB00001 1-Methylhistidine0.00.0100.1
HMDB00064 Creatine486.6538.1498.4
HMDB00062 L-Carnitine344.1367.2341.9
HMDB00060 Acetoacetic acid282.0290.4274.3
HMDB00142 Formic acid464.7458.1449.7
HMDB00008 2-Hydroxybutyrate240.4220.2230.2
HMDB00123 Glycine3230.33214.43225.0
HMDB00148 L-Glutamic acid992.91360.6997.1
HMDB00097 Choline0.048.20.0
HMDB04983 Dimethyl sulfone106.6108.9100.1
HMDB00687 L-Leucine1007.3870.81012.7
HMDB00863 Isopropanol879.80.0876.8
HMDB00157 Hypoxanthine323.5306.0317.6
HMDB00182 L-Lysine1000.31089.61008.2
HMDB01659 Acetone709.1704.4711.6
HMDB00517 L-Arginine1467.41734.31347.8
HMDB00929 L-Tryptophan418.2490.9461.0
HMDB00214 Ornithine982.91049.9918.2
HMDB00190 L-Lactic acid11291.311318.411338.8
HMDB00191 L-Aspartic acid353.8292.4326.1
HMDB01881 Propylene glycol0.01586.50.0
HMDB00641 L-Glutamine3984.73552.83945.7
HMDB00172 L-Isoleucine882.5888.8883.0
HMDB00122 Glucose47214.646581.247265.1
HMDB00131 Glycerol3004.83050.32955.1
HMDB01875 Methanol872.4960.6919.3
HMDB01873 Isobutyric-acid103.0122.9100.1
HMDB00357 3-Hydroxybutyric acid444.7448.7440.3
HMDB00883 L-Valine2397.62373.82398.0
HMDB00294 Urea77456.462651.577647.9
HMDB00158 L-Tyrosine644.0704.8643.8
HMDB00159 L-Phenylalanine746.2685.8730.3