Weighting Low-Intensity MS/MS Ions and <i>m</i>/<i>z</i> Frequency for Spectral Library Annotation.

ABSTRACT: Calculating spectral similarity is a fundamental step in MS/MS data analysis in untargeted metabolomics experiments, as it facilitates the identification of related spectra and the annotation of compounds. To improve matching accuracy when querying an experimental mass spectrum against a spectral library, previous approaches have proposed increasing peak intensities for high m/z ranges. These high m/z values tend to be smaller in magnitude, yet they offer more crucial information for identifying the chemical structure. Here, we evaluate the impact of using these weights for identifying structurally related compounds and mass spectral library searches. Additionally, we propose a weighting approach that (i) takes into account the frequency of the m/z

SUBMITTER: Engler Hart C 

PROVIDER: S-EPMC10854760 | biostudies-literature | 2024 Feb

REPOSITORIES: biostudies-literature