eprscope - Processing and Analysis of Electron Paramagnetic Resonance Data and Spectra in Chemistry

Processing, analysis and plottting of Electron Paramagnetic Resonance (EPR) spectra in chemistry. Even though the main emphasis is on continuous wave (CW) EPR/ENDOR, many functions may be also used for the integrated forms of 1D PULSED EPR spectra. The primary goal is to find the most important spectral characteristics like g-factor, linewidth, maximum of derivative or integral intensities and single/double integrals. This is especially important in spectral (time) series, consisting of many EPR spectra like during variable temperature experiments, electrochemical or photochemical radical generation and/or decay. Therefore, processing of data/spectra for the analytical (quantitative) purposes belongs to the package core. The aim is to evaluate rate constants, considering different kinetic models, to describe the radical reactions. Following the 'reading' of EPR spectral data (also providing automatic procedures for the most common spectrometers/acquisition softwares) a transformation into the universal R 'data frame' format is supported. Subsequently, all the EPR spectra can be visualized and are fully consistent either with the 'ggplot2' package or with the interactive formats based on 'plotly'. Package also covers simulations and fitting of the isotropic (solution) EPR spectra. In addition, the advanced simulation parameters obtained by the MATLAB-EasySpin toolbox and results from the quantum chemical calculations like g-factor and hyperfine splitting/coupling constants (a/A) can be compared and summarized in table-form in order to analyze the EPR spectra by the most effective way. Reproducible reports of the entire data processing and analysis can be created by the quarto publishing system, resulting in various formats like '.pdf','.docx','.html'.