Computational Expansion of High-Resolution-MSⁿ Spectral Libraries.

ABSTRACT: Commonly, in MS-based untargeted metabolomics, some metabolites cannot be confidently identified due to ambiguities in resolving isobars and structurally similar species. To address this, analytical techniques beyond traditional MS² analysis, such as MSⁿ fragmentation, can be applied to probe metabolites for additional structural information. In MSⁿ fragmentation, recursive cycles of activation are applied to fragment ions originating from the same precursor ion detected on an MS¹ spectrum. This resonant-type collision-activated dissociation (CAD) can yield information that cannot be ascertained from MS² spectra alone, which helps improve the performance of metabolite identification workflows. However, most approaches for metabolite id

SUBMITTER: Lieng BY 

PROVIDER: S-EPMC10688228 | biostudies-literature | 2023 Nov

REPOSITORIES: biostudies-literature