Package index • eprscope

Built-In Datasets

isotopes_ds: Nuclear Isotope Data Frame (Dataset) with ENDOR Frequencies

solvents_ds: Solvent Properties Data Frame (Dataset) for EPR/ENDOR

Conversions and Corrections

convert_A_MHz_2a(): Convert Coupling Constants into Splitting Ones.

convert_B(): Conversion of Magnetic Flux Density

convert_a_mT_2A(): Convert Splitting Constants into Coupling Ones.

convert_time2var(): Convert Time \(t\) into Variable Linearly Depending on \(t\).

correct_time_Exp_Specs(): Time Correction for the Experimental CW EPR Time Series.

Data Reading

readEPR_Exp_Specs(): Read the Experimental ASCII or other Text-Based EPR Data.

readEPR_Exp_Specs_kin(): Read and Process Spectral Data of Time Dependent CW EPR Experiments

readEPR_Exp_Specs_multif(): Load Several/Multiple EPR Data/Spectra Files Simultaneously

readEPR_Sim_Spec(): Read the ASCII Data of a Simulated EPR Spectrum

readEPR_param_slct(): Read the Selected EPR Instrumental Parameters and Information

readEPR_params_slct_kin(): Read the Selected Instrumental Parameters of EPR Time Series Experiment

readEPR_params_slct_quant(): Read the Selected Instrumental Parameters Relevant to EPR Quantitative Analysis

readEPR_params_slct_sim(): Read the Selected Instrumental Parameters Required for EPR Simulations

readEPR_params_tabs(): Read the EPR Instrumental Parameters and Information for Tabular Outputs

readEPR_solvent_props(): Reading Solvent Properties from the solvents_ds Dataset

readMAT_params_file(): Reading EPR Simulation Parameters and Information from the MATLAB .mat File

EPR Spectroelectrochemistry

eval_ECh_QNe_chronoamp(): Transferred Charge and Number of Electrons from Chronoamperogram

plot_ECh_VoC_amperogram(): Plot Voltammogram or Chronoamperogram from the (Spectro)Electrochemical Experiment

Evaluations

eval_DeltaXpp_Spec(): Calculation of EPR/ENDOR Spectrum Linewidth ( e.g. \(\Delta B_{pp}\))

eval_FWHMx_Spec(): Evaluating Full Width at Half-Maximum (FWHM) from the Integrated EPR Spectrum

eval_extremeX_Spec(): Find Intensity Extremes within the EPR/ENDOR Spectrum

eval_gFactor(): Basic Calculation of \(g\)-Factor

eval_gFactor_Spec(): Calculation of \(g\)-factor ("Position") from the EPR Spectrum/Data

eval_interval_cnfd_tVec(): Confidence Interval of a Vector or Data Frame Column

eval_kinR_Eyring_GHS(): Reaction Activation Parameters Obtained by the Essential Transition State Theory

eval_nu_ENDOR(): ENDOR/Larmor Frequency of Specific Nuclei

eval_peakPick_Spec(): Peak Picking of EPR/ENDOR Spectra

Evaluations and Quantum Chemistry

eval_gFactor_QCHcomp(): Calculation of \(g\)-factor from the Quantum Chemical Computational Output

rearrange_aAiso_QCHcomp(): Rearrangement of \(A_{iso}\)/\(a_{iso}\) from the Quantum Chemical (QCH) Computations

rearrange_aAiso_QCHorgau(): Rearrangement of \(A_{iso}\)/\(a_{iso}\) from the Gaussian & ORCA Computations

Evaluations and Quantification

eval_integ_EPR_Spec(): Integration of EPR Spectrum/Data for Quantitative Analysis

eval_kinR_EPR_modelFit(): Radical Kinetic Models Fitted onto Experimental Data

eval_kinR_ODE_model(): Quantitative EPR Kinetic Model Profiles by Numeric Solution of the ODE.

quantify_EPR_Abs(): Absolute Quantification of Radicals/Spins

quantify_EPR_Norm_const(): Normalization Constant Calculation for the Quantitative EPR Analysis

Shiny Interactive Applications

plot_eval_ExpSim_app(): Interactive Application to Plot and Evaluate CW Isotropic EPR Spectra

Simulations and Optimization

eval_ABIC_forFit(): General Ranking of Models/Fits Using the AIC and BIC Metrics

eval_sim_EPR_iso(): Simulation of Isotropic EPR Spectra

eval_sim_EPR_isoFit(): Least-Squares Fitting of Isotropic EPR Spectra by Simulations

eval_sim_EPR_isoFit_space(): Explore the Hyperspace of Initial EPR Simulation Parameters (Searching for the Best Fit)

eval_sim_EPR_iso_combo(): Simulation of Isotropic EPR Spectra Consisting of Several Components

optim_for_EPR_fitness(): General Function for Non-Linear Optimization/Fitting of EPR Parameters/Data

plot_eval_EPRtheo_mltiplet(): EPR Intensity Multiplet Prediction for Interactions of Electron with Selected Nucleus/Nuclei

plot_eval_RA_forFit(): General Diagnostics for Models/Fits by Simple Residual Analysis

quantify_EPR_Sim_series(): Quantify EPR Simulated Spectral Components in the Experimental Series

smooth_EPR_Spec_by_npreg(): Smoothing and Fitting of an EPR Spectrum by Splines

Visualizations and Graphics

draw_molecule_by_rcdk(): Draw Molecule by {rcdk} Defined by SMILES or SDF

plot_EPR_Specs(): Essential Plotting of EPR/ENDOR Spectrum/Spectra

plot_EPR_Specs2D_interact(): Interactive Plot (incl. Zooming, Data Reading...etc) of EPR Spectra

plot_EPR_Specs3D_interact(): Interactive 3D Surface and 2D Contour Plots for the Series of EPR Spectra

plot_EPR_Specs_integ(): Plotting Integrated Forms of EPR Spectra Acquired by the eval_integ_EPR_Spec

plot_EPR_present_interact(): Present/Save Interactive Plot for Publication in .html,.pdf or .docx

plot_labels_xyz(): Labels for Various Plots (Spectroscopy, EPR, Voltammetry,...etc)

plot_layout2D_interact(): Additional Layout for the Interactive 2D Plots

plot_theme_In_ticks(): Custom ggplot2 Theme with Axis Ticks Oriented Inside the Panel

plot_theme_NoY_ticks(): Custom ggplot2 Theme without Y Axis Ticks

plot_theme_Out_ticks(): Custom ggplot2 Theme with Axis Ticks Oriented Outside the Panel

present_EPR_Sim_Spec(): A Comparison of the Experimental and Simulated Forms of EPR Spectra

Non-Categorized

create_qmdReport_proj(): Basic Quarto Reproducible Project File/Folder Structure for EPR Reports

load_data_example(): Loading the Built-In Data Files for Package Examples