"MS-Ready" structures for non-targeted high-resolution mass spectrometry screening studies.

ABSTRACT: Chemical database searching has become a fixture in many non-targeted identification workflows based on high-resolution mass spectrometry (HRMS). However, the form of a chemical structure observed in HRMS does not always match the form stored in a database (e.g., the neutral form versus a salt; one component of a mixture rather than the mixture form used in a consumer product). Linking the form of a structure observed via HRMS to its related form(s) within a database will enable the return of all relevant variants of a structure, as well as the related metadata, in a single query. A Konstanz Information Miner (KNIME) workflow has been developed to produce structural representations observed using HRMS ("MS-Ready structures") and links them to those stored in a database. These MS-Ready stru

SUBMITTER: McEachran AD 

PROVIDER: S-EPMC6117229 | biostudies-literature | 2018 Aug

REPOSITORIES: biostudies-literature