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jatanrt
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 package is mainly focused on continuous wave (CW) EPR/ENDOR, many functions may be also used for the integrated forms of 1D PULSED EPR spectra. It is able 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. Package also enables processing of data/spectra for the analytical (quantitative) purposes. Namely, how many radicals or paramagnetic centers can be found in the analyte/sample. The goal is to evaluate rate constants, considering different kinetic models, to describe the radical reactions. The key feature of the package resides in processing of the universal ASCII text formats (such as '.txt', '.csv' or '.asc') from scratch. No proprietary formats are used (except the MATLAB EasySpin outputs) and in such respect the package is in accordance with the FAIR data principles. Upon 'reading' (also providing automatic procedures for the most common EPR spectrometers) the spectral data are transformed into the universal R 'data frame' format. Subsequently, the EPR spectra can be visualized and are fully consistent either with the 'ggplot2' package or with the interactive formats based on 'plotly'. Additionally, simulations and fitting of the isotropic EPR spectra are also included in the package. Advanced simulation parameters provided 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-format in order to analyze the EPR spectra by the most effective way.
Maintained by Ján Tarábek. Last updated 15 hours ago.
chemistrydata-analysisdata-visualizationepresrfittingoptimizationprogramming-languagereproducible-researchscientific-plottingspectroscopyopenjdk
74.7 match 4.77 score 7 scripts
cran
epr:Easy Polynomial Regression
Performs analysis of polynomial regression in simple designs with quantitative treatments.
Maintained by Emmanuel Arnhold. Last updated 7 years ago.
55.0 match 1.00 score
ecospat
ecospat:Spatial Ecology Miscellaneous Methods
Collection of R functions and data sets for the support of spatial ecology analyses with a focus on pre, core and post modelling analyses of species distribution, niche quantification and community assembly. Written by current and former members and collaborators of the ecospat group of Antoine Guisan, Department of Ecology and Evolution (DEE) and Institute of Earth Surface Dynamics (IDYST), University of Lausanne, Switzerland. Read Di Cola et al. (2016) <doi:10.1111/ecog.02671> for details.
Maintained by Olivier Broennimann. Last updated 2 months ago.
2.3 match 32 stars 9.35 score 418 scripts 1 dependents
gnelson12
fishmethods:Fishery Science Methods and Models
Functions for applying a wide range of fisheries stock assessment methods.
Maintained by Gary A. Nelson. Last updated 2 months ago.
3.3 match 5 stars 4.12 score 136 scripts 1 dependents