Auxiliary Material: comp_gen_serum_2

Spectrum with Fit

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HMDB IDCompound NameBayesil (µM)Expert (µM)Truth (µM)
HMDB00177 L-Histidine1050.01120.61081.6
HMDB00696 L-Methionine335.3312.7334.2
HMDB00691 Malonic acid64.10.0159.8
HMDB00094 Citric acid962.1921.9939.0
HMDB00254 Succinic acid96.748.3100.1
HMDB00243 Pyruvic acid570.9566.3554.5
HMDB00168 L-Asparagine895.3775.8836.4
HMDB00562 Creatinine1191.71174.21187.0
HMDB00187 L-Serine1393.4841.11208.6
HMDB00108 Ethanol120.175.9100.1
HMDB00162 L-Proline1456.71800.31579.0
HMDB00161 L-Alanine4344.24056.34329.9
HMDB00167 L-Threonine1522.72061.41434.7
HMDB00042 Acetic acid659.2623.4674.5
HMDB00043 Betaine949.4968.8913.0
-DSS1001.41001.41001.4
HMDB00001 1-Methylhistidine183.00.0100.1
HMDB00064 Creatine337.6344.1329.4
HMDB00062 L-Carnitine428.8432.8456.1
HMDB00060 Acetoacetic acid1213.71239.61221.7
HMDB00142 Formic acid338.5322.0323.0
HMDB00008 2-Hydroxybutyrate359.9349.4358.4
HMDB00123 Glycine3127.43080.63175.6
HMDB00148 L-Glutamic acid1057.7846.9805.8
HMDB00097 Choline311.3291.7260.2
HMDB04983 Dimethyl sulfone100.596.3100.1
HMDB00687 L-Leucine1135.41079.71126.5
HMDB00863 Isopropanol1061.80.01054.4
HMDB00157 Hypoxanthine253.2237.0236.4
HMDB00182 L-Lysine500.9625.7496.6
HMDB01659 Acetone761.3777.9766.7
HMDB00517 L-Arginine1170.71255.3928.9
HMDB00929 L-Tryptophan541.8521.8541.1
HMDB00214 Ornithine655.8792.4617.9
HMDB00190 L-Lactic acid18160.218091.918206.0
HMDB00191 L-Aspartic acid175.1211.1171.1
HMDB01881 Propylene glycol0.01929.60.0
HMDB00641 L-Glutamine5156.94966.65082.9
HMDB00172 L-Isoleucine629.4831.2627.2
HMDB00122 Glucose55169.854171.655731.1
HMDB00131 Glycerol4757.74518.34562.6
HMDB01875 Methanol927.81038.1963.3
HMDB01873 Isobutyric-acid114.2508.9100.1
HMDB00357 3-Hydroxybutyric acid22.00.00.0
HMDB00883 L-Valine2001.60.02003.7
HMDB00294 Urea76273.564922.076173.3
HMDB00158 L-Tyrosine508.5514.4499.4
HMDB00159 L-Phenylalanine1071.21088.41033.0