Leveraging R for advanced interpretation of LDI-TOF mass spectra: a computational approach
Lubomír Prokeš1, Lukáš Pečinka2,3
1Department of Physics, Chemistry and Vocational Education, Faculty of Education, Masaryk University, Brno, Czech Re-public.
Analytical Methods : Advancing Methods and Applications
|October 15, 2025
Summary
This study presents an open-source R workflow for analyzing isotopic distributions in laser desorption ionization time-of-flight mass spectrometry (LDI-TOF MS) data. It improves the analysis of inorganic materials, overcoming commercial software limitations.
Area of Science:
- Analytical Chemistry
- Materials Science
- Computational Chemistry
Background:
- Mass spectrometry is crucial for inorganic material analysis, but advances lag behind biological applications.
- Existing commercial software has limitations in processing complex mass spectra.
Purpose of the Study:
- To introduce a novel, open-source R workflow for processing and modeling isotopic distributions in LDI-TOF MS.
- To enable efficient comparison of modeled isotopic envelopes with experimental data.
- To facilitate the analysis of complex mass spectra for novel industrial materials.
Main Methods:
- Development of an open-source R workflow.
- Modeling of isotopic distributions using LDI-TOF MS data.
- Comparison of modeled isotopic envelopes with experimental results.
Main Results:
- The R workflow efficiently processes and models isotopic distributions.
- It allows for the selection of appropriate models to interpret complex spectra.
- The approach overcomes limitations of current commercial software.
Conclusions:
- The novel R workflow enhances the analysis of inorganic materials using LDI-TOF MS.
- It provides new possibilities for characterizing novel industrial materials.
- Open-source solutions can advance mass spectrometry analysis.
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