Memory-Efficient Searching of Gas-Chromatography Mass Spectra Accelerated by Prescreening.

ABSTRACT: The number of metabolomics studies and spectral libraries for compound annotation (i.e., assigning possible compound identities to a fragmentation spectrum) has been growing steadily in recent years. Accompanying this growth is the number of mass spectra available for searching through those libraries. As the size of spectral libraries grows, accurate and fast compound annotation becomes more challenging. We herein report a prescreening algorithm that was developed to address the speed of spectral search under the constraint of low memory requirements. This prescreening has been incorporated into the Automated Data Analysis Pipeline Spectral Knowledgebase (ADAP-KDB) and can be applied to compound annotation by searching other spectral libraries as well. Performance of the prescreening algo

SUBMITTER: Smirnov A 

PROVIDER: S-EPMC9229217 | biostudies-literature | 2022 May

REPOSITORIES: biostudies-literature