Leveraging R for advanced interpretation of LDI-TOF mass spectra: a computational approach.

Abstract

Mass spectrometric analysis of inorganic materials is widely used. However, no major advances have been 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 laser desorption ionisation time-of-flight mass spectrometry (LDI-TOF MS) analysis. Furthermore, it facilitates the comparison of modeled 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.