Auxiliary Material: comp_gen_serum_3

Spectrum with Fit

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Quantities

HMDB IDCompound NameBayesil (µM)Expert (µM)Truth (µM)
HMDB00177 L-Histidine1928.12145.91930.0
HMDB00696 L-Methionine324.4291.3325.8
HMDB00691 Malonic acid98.90.0118.6
HMDB00094 Citric acid1329.61345.31298.3
HMDB00254 Succinic acid98.1107.9100.0
HMDB00243 Pyruvic acid407.5404.9400.8
HMDB00168 L-Asparagine1052.91052.51002.1
HMDB00562 Creatinine552.3593.0583.6
HMDB00187 L-Serine1864.91605.11783.5
HMDB00108 Ethanol161.3143.6100.0
HMDB00162 L-Proline1969.81839.41931.0
HMDB00161 L-Alanine4360.04070.94367.4
HMDB00167 L-Threonine930.51135.6849.4
HMDB00042 Acetic acid204.6247.9209.5
HMDB00043 Betaine606.6637.6589.4
-DSS1000.11000.11000.1
HMDB00001 1-Methylhistidine122.00.0100.0
HMDB00064 Creatine190.0220.1203.3
HMDB00062 L-Carnitine453.1419.4450.6
HMDB00060 Acetoacetic acid518.4499.6516.1
HMDB00142 Formic acid345.7346.6363.4
HMDB00008 2-Hydroxybutyrate288.6294.9281.6
HMDB00123 Glycine4113.74131.54106.6
HMDB00148 L-Glutamic acid967.31099.2908.6
HMDB00097 Choline0.058.60.0
HMDB04983 Dimethyl sulfone105.197.1100.0
HMDB00687 L-Leucine1133.01054.91131.2
HMDB00863 Isopropanol880.7927.3916.3
HMDB00157 Hypoxanthine377.8321.8361.4
HMDB00182 L-Lysine739.4837.8759.2
HMDB01659 Acetone0.00.00.0
HMDB00517 L-Arginine1200.81183.91140.2
HMDB00929 L-Tryptophan411.8421.5415.1
HMDB00214 Ornithine673.3510.9568.9
HMDB00190 L-Lactic acid17598.116882.817639.2
HMDB00191 L-Aspartic acid145.0157.3123.1
HMDB01881 Propylene glycol0.00.00.0
HMDB00641 L-Glutamine7330.77117.37272.8
HMDB00172 L-Isoleucine211.5264.4203.2
HMDB00122 Glucose54668.754173.054655.8
HMDB00131 Glycerol4521.24559.04450.1
HMDB01875 Methanol911.8906.8922.2
HMDB01873 Isobutyric-acid107.1113.3100.0
HMDB00357 3-Hydroxybutyric acid45.50.00.0
HMDB00883 L-Valine1958.61996.91965.9
HMDB00294 Urea65533.755281.965654.2
HMDB00158 L-Tyrosine612.7629.7606.0
HMDB00159 L-Phenylalanine917.5917.2882.8