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September 5, 2025Journal of the American Society for Mass Spectrometry

Simulating Collision-Induced Dissociation Tandem Mass Spectrometry (CID-MS/MS) for the Blood Exposome Database Using Quantum Chemistry Methods - A Pilot Study

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Authors

JLJesi LeeDBDinesh Kumar Barupal

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Overview

Pilot study demonstrates in silico mass spectra generation for 121 compounds, suggesting enhanced spectral coverage in exposomics.

Key Points

  • High-quality in silico mass spectra were produced for 81 compounds using quantum chemistry methods, showcasing the potential of computational approaches.
  • The workflow achieved 71% spectral coverage by matching results with the NIST23 library, indicating effective integration of QCxMS and parameter optimization.
  • A grid-based parameter selection strategy was systematically applied, resulting in optimized simulation parameters that accounted for protomeric diversity.
  • This approach contributes to spectral library expansion in exposomics, making mass spectral data more accessible for various compounds.

Cite This Study

Lee et al. (2025) studied this question.

synapsesocial.com/papers/68bb421a2b87ece8dc958755https://doi.org/10.1021/jasms.5c00179
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