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Peer-Reviewed Publication
J Am Soc Mass Spectrom2024;35(2):266-274.February 7, 2024Journal Article

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

Chloe Engler Hart1, Tobias Kind1, Pieter C Dorrestein2, David Healey1, Daniel Domingo-Fernández1
1Enveda Biosciences, 5700 Flatiron Parkway, Boulder, Colorado 80301, United States.
2Collaborative Mass Spectrometry Innovation Center, Skaggs School of Pharmacy and Pharmaceutical Sciences, University of California San Diego, La Jolla, California 92093, United States.
PubMed PMC DOI PDF

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…

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