Development of Database Assisted Structure Identification (DASI) Methods for Nontargeted Metabolomics.

ABSTRACT: Metabolite structure identification remains a significant challenge in nontargeted metabolomics research. One commonly used strategy relies on searching biochemical databases using exact mass. However, this approach fails when the database does not contain the unknown metabolite (i.e., for unknown-unknowns). For these cases, constrained structure generation with combinatorial structure generators provides a potential option. Here we evaluated structure generation constraints based on the specification of: (1) substructures required (i.e., seed structures); (2) substructures not allowed; and (3) filters to remove incorrect structures. Our approach (database assisted structure identification, DASI) used predictive models in MolFind to find candidate structures with chemical and physical prop

SUBMITTER: Menikarachchi LC 

PROVIDER: S-EPMC4931548 | biostudies-literature | 2016 May

REPOSITORIES: biostudies-literature