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Supplementary data 1: Peak annotation evaluation between MetDNA1 and KGMN (MetDNA2) Supplementary data 2: 46 standard mixture (46std_mix) and the knowledge-based metabolic reaction network Supplementary data 3: KGMN results of 46std_mix data set and validation results Supplementary data 4: KGMN results of NIST urine data sets and validation results Supplementary data 5: KGMN results of different biological samples Supplementary data 6: Recurrent unknowns of NIST urine via repository-mining Supplementary data 7: Table of adducts, neutral losses, empirical rules in KGMN
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