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June 13, 2026GigaScienceOpen Access

MultiMS2: A curated multi-modal, multi-energy spectral library for metabolomics

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Authors

ARAdriano RutzMCMário S. P. CorreiaNZNicola Zamboni

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Overview

Randomized trial demonstrates improved metabolite annotation in metabolomics, highlighting methodological innovation.

Key Points

  • This research aims to create a comprehensive spectral library that enhances the analysis of metabolites using multiple fragmentation techniques.
  • Developed MultiMS2, a spectral library with 43,728 MS/MS spectra from 2,899 unique compounds.
  • Acquired spectra using collision-induced dissociation (CID) and electron-activated dissociation (EAD) in both positive and negative ionization modes.
  • Expanded EAD coverage while ensuring matched acquisition conditions across multiple dissociation types and energies.
  • Significant increase in publicly available EAD spectra, improving metabolite annotation capabilities.
  • Enhanced the scope of machine learning applications in metabolomics by providing diverse spectral data.
  • Facilitated energy-aware and dissociation-aware analyses, contributing to methodological advancements.

Cite This Study

Rutz et al. (2026) studied this question.

synapsesocial.com/papers/6a2cf528faef96ed7f0573d0https://doi.org/10.1093/gigascience/giag069
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