{ "_id": "6a226f6bcd65a98ecbd48113", "Package": "eprscope", "Type": "Package", "Title": "Processing and Analysis of Electron Paramagnetic Resonance Data\nand Spectra in Chemistry", "Version": "0.1.17", "Authors@R": "person(\"Ján\", \"Tarábek\",\nemail = c(\"jan.tarabek@uochb.cas.cz\",\n\"jantar40@protonmail.com\"),\nrole = c(\"aut\", \"cre\"),\ncomment = c(ORCID = \"0000-0003-0116-3824\"))", "Description": "Processing, analysis and plottting of Electron\nParamagnetic Resonance (EPR) spectra in chemistry. Even though\nthe main emphasis is on continuous wave (CW) EPR/ENDOR, many\nfunctions may be also used for the integrated forms of 1D\nPULSED EPR spectra. The primary goal is to find the most\nimportant spectral characteristics like g-factor, linewidth,\nmaximum of derivative or integral intensities and single/double\nintegrals. This is especially important in spectral (time)\nseries, consisting of many EPR spectra like during variable\ntemperature experiments, electrochemical or photochemical\nradical generation and/or decay. Therefore, processing of\ndata/spectra for the analytical (quantitative) purposes belongs\nto the package core. The aim is to evaluate rate constants,\nconsidering different kinetic models, to describe the radical\nreactions. Following the 'reading' of EPR spectral data (also\nproviding automatic procedures for the most common\nspectrometers/acquisition softwares) a transformation into the\nuniversal R 'data frame' format is supported. Subsequently, all\nthe EPR spectra can be visualized and are fully consistent\neither with the 'ggplot2' package or with the interactive\nformats based on 'plotly'. Package also covers simulations and\nfitting of the isotropic (solution) EPR spectra. In addition,\nthe advanced simulation parameters obtained by the\nMATLAB-EasySpin toolbox and results from the quantum chemical\ncalculations like g-factor and hyperfine splitting/coupling\nconstants (a/A) can be compared and summarized in table-form in\norder to analyze the EPR spectra by the most effective way.\nReproducible reports of the entire data processing and analysis\ncan be created by the quarto publishing system, resulting in\nvarious formats like '.pdf','.docx','.html'.", "License": "GPL (>= 3) + file LICENSE", "Encoding": "UTF-8", "LazyData": "true", "RoxygenNote": "8.0.0", "VignetteBuilder": "knitr", "Config/testthat/edition": "3", "URL": "https://jatanrt.github.io/eprscope/,\nhttps://github.com/jatanrt/eprscope", "Config/pak/sysreqs": "cmake make default-jdk libicu-dev libpng-dev\nlibuv1-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", 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"topics": [ "draw_molecule_by_rcdk" ] }, { "page": "eval_ABIC_forFit", "title": "General Ranking of Models/Fits Using the AIC and BIC Metrics", "concept": [ "Simulations and Optimization" ], "topics": [ "eval_ABIC_forFit" ] }, { "page": "eval_DeltaXpp_Spec", "title": "Calculation of EPR/ENDOR Spectrum Linewidth ( e.g. Delta B_{pp})", "concept": [ "Evaluations" ], "topics": [ "eval_DeltaXpp_Spec" ] }, { "page": "eval_ECh_QNe_chronoamp", "title": "Transferred Charge and Number of Electrons from Chronoamperogram", "concept": [ "EPR Spectroelectrochemistry" ], "topics": [ "eval_ECh_QNe_chronoamp" ] }, { "page": "eval_extremeX_Spec", "title": "Find Intensity Extremes within the EPR/ENDOR Spectrum", "concept": [ "Evaluations" ], "topics": [ "eval_extremeX_Spec" ] }, { "page": "eval_FWHMx_Spec", "title": "Evaluating Full Width at Half-Maximum (FWHM) from the Integrated EPR Spectrum", "concept": [ "Evaluations" ], "topics": [ "eval_FWHMx_Spec" ] }, { "page": "eval_gFactor", "title": "Basic 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Components", "concept": [ "Simulations and Optimization" ], "topics": [ "eval_sim_EPR_iso_combo" ] }, { "page": "eval_sim_EPR_isoFit", "title": "Least-Squares Fitting of Isotropic EPR Spectra by Simulations", "concept": [ "Simulations and Optimization" ], "topics": [ "eval_sim_EPR_isoFit" ] }, { "page": "eval_sim_EPR_isoFit_space", "title": "Explore the Hyperspace of Initial EPR Simulation Parameters (Searching for the Best Fit)", "concept": [ "Simulations and Optimization" ], "topics": [ "eval_sim_EPR_isoFit_space" ] }, { "page": "isotopes_ds", "title": "Nuclear Isotope Data Frame (Dataset) with ENDOR Frequencies", "concept": [ "Built-In Datasets" ], "topics": [ "isotopes_ds" ] }, { "page": "load_data_example", "title": "Loading the Built-In Data Files for Package Examples", "topics": [ "load_data_example" ] }, { "page": "optim_for_EPR_fitness", "title": "General Function for Non-Linear Optimization/Fitting of EPR Parameters/Data", "concept": [ "Simulations and Optimization" ], "topics": [ "optim_for_EPR_fitness" ] }, { "page": "plot_ECh_VoC_amperogram", "title": "Plot Voltammogram or Chronoamperogram from the (Spectro)Electrochemical Experiment", "concept": [ "EPR Spectroelectrochemistry" ], "topics": [ "plot_ECh_VoC_amperogram" ] }, { "page": "plot_EPR_present_interact", "title": "Present/Save Interactive Plot for Publication in '.html','.pdf' or '.docx'", "concept": [ "Visualizations and Graphics" ], "topics": [ "plot_EPR_present_interact" ] }, { "page": "plot_EPR_Specs", "title": "Essential Plots of EPR/ENDOR Spectrum/Spectra", "concept": [ "Visualizations and Graphics" ], "topics": [ "plot_EPR_Specs" ] }, { "page": "plot_EPR_Specs_integ", "title": "Plotting Integrated Forms of EPR Spectra Acquired by the 'eval_integ_EPR_Spec'", "concept": [ "Visualizations and Graphics" ], "topics": [ "plot_EPR_Specs_integ" ] }, { "page": "plot_EPR_Specs2D_interact", "title": "Interactive Plot (incl. 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