A New Library-Search Algorithm for Mixture Analysis Using DART-MS.

ABSTRACT: Forensic analysis of seized drug evidence often involves determining whether the components of an unknown mixture are illicit compounds. One approach to this task is to screen the evidence using direct analysis in real time mass spectrometry (DART-MS) to make presumptive identifications. This manuscript introduces a new library-search algorithm that enhances presumptive identifications of mixture components using a series of in-source collision-induced dissociation mass spectra collected through DART-MS. The multistage search, titled the Inverted Library-Search Algorithm (ILSA), identifies potential components in a mixture by first searching the lowest fragmentation mass spectrum for target peaks, assuming these peaks are protonated molecules, and then scoring each target peak with possibl

SUBMITTER: Moorthy AS 

PROVIDER: S-EPMC9808406 | biostudies-literature | 2021 Jul

REPOSITORIES: biostudies-literature