Package: eprscope
Type: Package
Title: Processing and Analysis of Electron Paramagnetic Resonance Data
        and Spectra in Chemistry
Version: 0.1.17
Authors@R: person("Ján", "Tarábek",
           email = c("jan.tarabek@uochb.cas.cz",
           "jantar40@protonmail.com"), 
           role = c("aut", "cre"),
           comment = c(ORCID = "0000-0003-0116-3824"))
Description: 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'.
License: GPL (>= 3) + file LICENSE
Encoding: UTF-8
LazyData: true
Imports: data.table, ggplot2, plotly, dplyr, tidyr, broom, minpack.lm,
        stringr, constants, deSolve, nloptr, errors, rcdk, R.matlab,
        magrittr, patchwork, rlang, pracma, gsignal, DT, pso, MASS,
        shiny, progressr, future, future.apply, npreg
Suggests: knitr, htmlwidgets, webshot2, numDeriv, shinythemes,
        animation, usethis, R.utils, corrplot, tibble, esquisse,
        openxlsx, tinytable, kableExtra, RColorBrewer, nlstools,
        rmarkdown, bookdown, quarto, tidyverse, testthat (>= 3.0.0),
RoxygenNote: 8.0.0
Depends: R (>= 3.5)
VignetteBuilder: knitr
Config/testthat/edition: 3
URL: https://jatanrt.github.io/eprscope/,
        https://github.com/jatanrt/eprscope
Config/pak/sysreqs: cmake make default-jdk libicu-dev libpng-dev
        libuv1-dev libssl-dev zlib1g-dev
Repository: https://jatanrt.r-universe.dev
Date/Publication: 2026-05-05 16:24:41 UTC
RemoteUrl: https://github.com/jatanrt/eprscope
RemoteRef: HEAD
RemoteSha: a40b428ea140cdd0ba00cd17963d7312848de980
NeedsCompilation: no
Packaged: 2026-06-05 06:31:21 UTC; root
Author: Ján Tarábek [aut, cre] (ORCID: <https://orcid.org/0000-0003-0116-3824>)
Maintainer: Ján Tarábek <jan.tarabek@uochb.cas.cz>