Novel computational approach improves isotopic distribution modeling in mass spectrometry, suggesting new analysis pathways for industrial materials.
Mass spectrometric analysis of inorganic materials is widely used. However, no major advances were made in this area compared to the significant progress in the analysis of biological materials. This work introduces a novel open-source R workflow that efficiently processes and models isotopic distributions in LDI-TOF MS analysis. Furthermore, it facilitates the comparison of model isotopic envelopes with experimental data and the selection of appropriate models that reveal the composition of complex experimental mass spectra. It overcomes the limitations of commercial software and opens new possibilities for the analysis of novel industrial materials.
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Prokeš et al. (2025) studied this question.
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