Auxiliary Material: comp_gen_serum_5

Spectrum with Fit

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HMDB IDCompound NameBayesil (µM)Expert (µM)Truth (µM)
HMDB00177 L-Histidine1148.11395.01211.6
HMDB00696 L-Methionine301.2309.2316.9
HMDB00691 Malonic acid113.00.0126.9
HMDB00094 Citric acid955.1732.2941.0
HMDB00254 Succinic acid98.6106.4100.0
HMDB00243 Pyruvic acid653.0585.2642.1
HMDB00168 L-Asparagine807.9704.7750.4
HMDB00562 Creatinine1047.31023.81005.5
HMDB00187 L-Serine1565.71518.81514.4
HMDB00108 Ethanol137.342.4100.0
HMDB00162 L-Proline1267.81111.11326.9
HMDB00161 L-Alanine4901.94704.74918.6
HMDB00167 L-Threonine926.51067.1954.3
HMDB00042 Acetic acid461.4586.3457.2
HMDB00043 Betaine821.5913.6795.2
-DSS1000.51000.51000.5
HMDB00001 1-Methylhistidine259.50.0100.0
HMDB00064 Creatine463.3497.2448.5
HMDB00062 L-Carnitine509.9626.5485.5
HMDB00060 Acetoacetic acid575.5526.3574.0
HMDB00142 Formic acid578.0581.5573.6
HMDB00008 2-Hydroxybutyrate451.2427.9441.9
HMDB00123 Glycine5492.75378.35458.3
HMDB00148 L-Glutamic acid1075.01148.7986.5
HMDB00097 Choline937.5924.1924.1
HMDB04983 Dimethyl sulfone106.5105.7100.0
HMDB00687 L-Leucine1081.9995.61078.1
HMDB00863 Isopropanol0.00.0773.3
HMDB00157 Hypoxanthine300.7299.3295.2
HMDB00182 L-Lysine1679.61748.31663.4
HMDB01659 Acetone245.8234.2239.0
HMDB00517 L-Arginine1089.8800.81053.7
HMDB00929 L-Tryptophan513.2571.1545.6
HMDB00214 Ornithine502.0441.0495.0
HMDB00190 L-Lactic acid12988.713090.813023.0
HMDB00191 L-Aspartic acid341.8293.7310.3
HMDB01881 Propylene glycol1385.51375.40.0
HMDB00641 L-Glutamine3973.93199.43955.0
HMDB00172 L-Isoleucine1032.41067.31040.0
HMDB00122 Glucose48668.247346.648760.6
HMDB00131 Glycerol3111.32973.03108.7
HMDB01875 Methanol783.5757.2778.9
HMDB01873 Isobutyric-acid107.199.6100.0
HMDB00357 3-Hydroxybutyric acid612.9621.6618.7
HMDB00883 L-Valine657.0653.1658.3
HMDB00294 Urea80712.672104.480730.1
HMDB00158 L-Tyrosine459.7448.3458.2
HMDB00159 L-Phenylalanine501.4465.4483.2