---
title: "Package Datasets"
output: 
  rmarkdown::html_vignette:
    mathjax: "https://cdn.jsdelivr.net/npm/mathjax@3/es5/tex-chtml-full.js"
    self_contained: TRUE
toc: FALSE
number_sections: FALSE
link-citations: TRUE
csl: iso690-numeric-en.csl
vignette: >
  %\VignetteIndexEntry{Package Datasets}
  %\VignetteEngine{knitr::rmarkdown}
  %\VignetteEncoding{UTF-8}
pkgdown:
  as_is: FALSE  
---

```{r, include = FALSE}

knitr::opts_chunk$set(
  collapse = TRUE,
  comment = "#>",
  webshot = "webshot",
  fig.width = 7.2,
  fig.height = 4.8
)
options(
  rmarkdown.html_vignette.check_title = FALSE
)

```

```{r setup, include=FALSE}

library(eprscope)
library(icons)
library(knitr)
library(htmlwidgets)
library(DT)

```

# Built-In Datasets

There are two important datasets built into the `{eprscope}` 📦. The first one is the nuclear isotope table summarizing the essential properties of the nuclei in order to analyze the EPR spectra with HF (hyperfine) structure. While, the second one shows the solvent properties important for variable temperature (VT), double-resonance (ENDOR) and EPR spectroelectrochemical experiments.

## Nuclear Isotope Data Frame

This dataset was taken from the open source [EasySpin](https://easyspin.org/easyspin/documentation/isotopetable.html) package, reformatted and column of Larmor-frequencies in $\mathrm{MHz}$ at $0.35\,\mathrm{mT}$ were added for better orientation in double-resonance ENDOR spectra, see the details in `?isotopes_ds` documentation as well as [R file in \`data-raw\` folder](https://github.com/jatanRT/eprscope/blob/master/data-raw/isotopes_ds.R). The data frame is not only used to analyze the ENDOR spectra however, it is also essential for the simulations of EPR spectra and their fitting onto the experimental ones. See the documentation of the `eval_sim_EPR_iso()`, `eval_sim_EPR_isoFit()` as well as `eval_nu_ENDOR()`.

```{r nuclear-dataset}

# interactive data frame by `{DT}` package with option to select columns
# and to save table as `.csv`, `.pdf` or `.xlsx` format
DT::datatable(isotopes_ds,
  extensions = "Buttons",
  options = list(
    dom = "Bfrtip",
    buttons = c("colvis","csv","pdf","excel")
  ),
  caption = "Dataset with the following variables/columns: Proton number, isotope,
  stability (either stable, STB or radio-active, RA), isotope name, 
  nuclear spin quantum number, nuclear g-value, natural abundance in %, 
  nuclear quadrupolar moment in Barns and the ENDOR/Larmor frequency 
  in MHz at 0.35 T. The negative sign of Larmor frequency values 
  points to clockwise precession direction according to convention."
) %>%
  DT::formatRound("nu_ENDOR_MHz_035T",digits = 3) # rounding must be also performed by the `DT` pkg.

```

## Solvent Properties

When performing the EPR experiments, especially **X-band continuous wave (CW) spectroscopy in solution**, solvent plays an important role. Namely, prior to measurement one has to decide which type of cell will be applied depending on solvent polarity. For polar solvents, such as acetonitrile or dimethyl sulfoxide, either capillary (with $i.d. \leq 1\,\mathrm{mm}$ ) or special [quartz flat cell](https://sp-wilmadlabglass.com/product/standard-te102-aqueous-cells/) ( with a flat-part thickness $\approx (0.3-0.6)\,\mathrm{mm}$) must be used. While for non-polar or solvents with lower polarity, e.g. toluene, chloroform or tetrahydrofuran, a sample can be analyzed within any kind of cell including [common EPR quartz-tubes](https://sp-wilmadlabglass.com/product/4-mm-thin-wall-quartz-epr-sample-tube-250-mm-l/) with $i.d. \approx (2-4)\,\mathrm{mm}$. Additionally, the solvent properties like melting/boiling point as well as viscosity are essential for the variable temperature (VT) experiments and particularly for the CW ENDOR as well as for spectroelectrochemical ones. Table details can be found in `?solvents_ds` documentation and in [R file in \`data-raw\` folder](https://github.com/jatanRT/eprscope/blob/master/data-raw/solvents_ds.R). Solvent properties can be also obtained by the specialized `readEPR_solvent_props()` function.

```{r solvent-properties}

# similar interactive table like before
DT::datatable(solvents_ds,
  extensions = "Buttons",
  options = list(
    dom = "Bfrtip",
    buttons = c("colvis","csv","pdf","excel"),
    columnDefs = list(list(visible=FALSE, targets=c(7))) # hide solubility/miscibility column 
  ),
  caption = "Dataset with the following variables/columns: solvent name, 
  molecular formula, relative molecular weight, boiling point in °C, 
  melting point in °C, density in g/mL, solubility 
  in g/(100 g of water)-not shown, visibility can be switched 
  by the 'column visibility', relative electric permittivity, 
  flash point in °C and dynamic viscosity in cp."
)

```

# Datasets for Examples and Tests

These involve the [ASCII text](https://www.computerhope.com/jargon/a/ascii.htm) data (with the extensions like `.txt` , `.asc` , `.csv` ), coming from the EPR spectrometer and correspond either to an EPR spectrum data frame[^1] or the accompanying ASCII text files with the (instrumental) parameters (with `.par` or `.DSC` / `.dsc` extensions) used to record the corresponding spectra. While the files containing parameters are generated automatically during the spectral data saving, the tabular ones, related to an EPR spectrum, must be generated by the instrument operator (usually by `File` ➝ `Export ASCII` workflow). Some of these files are compressed (as `.zip`) in order to save storage space within the package. Additionally, the `{eprscope}` 📦 contains `.mat` (*Matlab*) file from the *EasySpin* simulation as well as output from DFT quantum chemical computation or related structural data either with `.inp.log.zip` or `.sdf` extensions, respectively. All these file types are summarized within the following table.

[^1]: Usually the following variables/columns are included in the ASCII tables of the corresponding EPR spectra: "**index**", "**Field [G]**"/"**X [G]**"/"**RF [MHz]**" and "**Intensity []**"/"**Intensity**"

+--------------------------------------------------------------------------------------------------------------------------------------------------------------------------------------------------------------------------------------------------------------------------------------------------------------------------------------------------------------------------------------------------------------------------------------------------------------------------------------------------------------------------------------------------------------------------------------------------------------------------------------------------------------------------------------------+-------------------------------+
| File and Short Description                                                                                                                                                                                                                                                                                                                                                                                                                                                                                                                                                                                                                                                                 | Examples in Functions/Tests   |
+============================================================================================================================================================================================================================================================================================================================================================================================================================================================================================================================================================================================================================================================================================+===============================+
| `Aminoxyl_radical_a.txt`                                                                                                                                                                                                                                                                                                                                                                                                                                                                                                                                                                                                                                                                   | `eval_DeltaXpp_Spec()`        |
|                                                                                                                                                                                                                                                                                                                                                                                                                                                                                                                                                                                                                                                                                            |                               |
| ASCII **text table file** corresponding to EPR spectrum of an aminoxyl/nitroxyl radical derivative measured in deionized H~2~O and recorded by the *Xenon* acquisition software.                                                                                                                                                                                                                                                                                                                                                                                                                                                                                                           | `eval_sim_EPR_isoFit()`       |
|                                                                                                                                                                                                                                                                                                                                                                                                                                                                                                                                                                                                                                                                                            |                               |
|                                                                                                                                                                                                                                                                                                                                                                                                                                                                                                                                                                                                                                                                                            | `plot_EPR_Specs()`            |
|                                                                                                                                                                                                                                                                                                                                                                                                                                                                                                                                                                                                                                                                                            |                               |
|                                                                                                                                                                                                                                                                                                                                                                                                                                                                                                                                                                                                                                                                                            | `plot_theme_In_ticks()`       |
|                                                                                                                                                                                                                                                                                                                                                                                                                                                                                                                                                                                                                                                                                            |                               |
|                                                                                                                                                                                                                                                                                                                                                                                                                                                                                                                                                                                                                                                                                            | `plot_theme_NoY_ticks()`      |
|                                                                                                                                                                                                                                                                                                                                                                                                                                                                                                                                                                                                                                                                                            |                               |
|                                                                                                                                                                                                                                                                                                                                                                                                                                                                                                                                                                                                                                                                                            | `readEPR_Exp_Specs()`         |
|                                                                                                                                                                                                                                                                                                                                                                                                                                                                                                                                                                                                                                                                                            |                               |
|                                                                                                                                                                                                                                                                                                                                                                                                                                                                                                                                                                                                                                                                                            | `test-eval_sim_EPR_iso`       |
|                                                                                                                                                                                                                                                                                                                                                                                                                                                                                                                                                                                                                                                                                            |                               |
|                                                                                                                                                                                                                                                                                                                                                                                                                                                                                                                                                                                                                                                                                            | `test-eval_sim_EPR_isoFit`    |
+--------------------------------------------------------------------------------------------------------------------------------------------------------------------------------------------------------------------------------------------------------------------------------------------------------------------------------------------------------------------------------------------------------------------------------------------------------------------------------------------------------------------------------------------------------------------------------------------------------------------------------------------------------------------------------------------+-------------------------------+
| `Aminoxyl_radical_a.DSC`                                                                                                                                                                                                                                                                                                                                                                                                                                                                                                                                                                                                                                                                   | `readEPR_params_slct_quant()` |
|                                                                                                                                                                                                                                                                                                                                                                                                                                                                                                                                                                                                                                                                                            |                               |
| ASCII **text file including parameters** to record the EPR spectrum of an aminoxyl/nitroxyl radical derivative corresponding to the above-listed `Aminoxyl_radical_a.txt` The file was automatically generated by the *Xenon* acquisition software upon measurement data saving.                                                                                                                                                                                                                                                                                                                                                                                                           | `test-eval_sim_EPR_iso`       |
|                                                                                                                                                                                                                                                                                                                                                                                                                                                                                                                                                                                                                                                                                            |                               |
|                                                                                                                                                                                                                                                                                                                                                                                                                                                                                                                                                                                                                                                                                            | `test-eval_sim_EPR_isoFit`    |
+--------------------------------------------------------------------------------------------------------------------------------------------------------------------------------------------------------------------------------------------------------------------------------------------------------------------------------------------------------------------------------------------------------------------------------------------------------------------------------------------------------------------------------------------------------------------------------------------------------------------------------------------------------------------------------------------+-------------------------------+
| `Aminoxyl_radical_a.mat`                                                                                                                                                                                                                                                                                                                                                                                                                                                                                                                                                                                                                                                                   | `readMAT_params_file()`       |
|                                                                                                                                                                                                                                                                                                                                                                                                                                                                                                                                                                                                                                                                                            |                               |
| **Matlab/EasySpin output file** containing all experimental parameters, EPR spectrum table form (*B* vs *Intensity*) as well as simulation and fitting parameters to reproduce the experimental spectrum saved in the above-listed `Aminoxyl_radical_a.txt`                                                                                                                                                                                                                                                                                                                                                                                                                                |                               |
+--------------------------------------------------------------------------------------------------------------------------------------------------------------------------------------------------------------------------------------------------------------------------------------------------------------------------------------------------------------------------------------------------------------------------------------------------------------------------------------------------------------------------------------------------------------------------------------------------------------------------------------------------------------------------------------------+-------------------------------+
| `TMPD.sdf`                                                                                                                                                                                                                                                                                                                                                                                                                                                                                                                                                                                                                                                                                 | `draw_molecule_by_rcdk()`     |
|                                                                                                                                                                                                                                                                                                                                                                                                                                                                                                                                                                                                                                                                                            |                               |
| **Structured data file** (based MOL-file format) containing structure of the N,N,N',N'-Tetramethyl-p-phenylenediamine (TMPD) radical cation. Structure (optimized geometry) was calculated by Density Functional Theory (DFT).                                                                                                                                                                                                                                                                                                                                                                                                                                                             |                               |
+--------------------------------------------------------------------------------------------------------------------------------------------------------------------------------------------------------------------------------------------------------------------------------------------------------------------------------------------------------------------------------------------------------------------------------------------------------------------------------------------------------------------------------------------------------------------------------------------------------------------------------------------------------------------------------------------+-------------------------------+
| `TMPDAradCatEPRa.inp.log.zip`                                                                                                                                                                                                                                                                                                                                                                                                                                                                                                                                                                                                                                                              | `eval_gFactor_QCHcomp()`      |
|                                                                                                                                                                                                                                                                                                                                                                                                                                                                                                                                                                                                                                                                                            |                               |
| **Compressed output file from *Gaussian* quantum chemical package** software. Standard *Gaussian* output from DFT calculations of EPR parameters (*g* and *a/A*) corresponding to TMPD^.+^ . See also `vignette("functionality")` .                                                                                                                                                                                                                                                                                                                                                                                                                                                        | `rearrange_aAiso_QCHorgau()`  |
+--------------------------------------------------------------------------------------------------------------------------------------------------------------------------------------------------------------------------------------------------------------------------------------------------------------------------------------------------------------------------------------------------------------------------------------------------------------------------------------------------------------------------------------------------------------------------------------------------------------------------------------------------------------------------------------------+-------------------------------+
| `TMPDA_specelchem_accu_b.asc`                                                                                                                                                                                                                                                                                                                                                                                                                                                                                                                                                                                                                                                              | `eval_extremeX_Spec()`        |
|                                                                                                                                                                                                                                                                                                                                                                                                                                                                                                                                                                                                                                                                                            |                               |
| ASCII **text table file** corresponding to EPR spectrum of electrochemically generated TMPD^.+^ by the potentiostatic electrolysis of $1\,\mathrm{mM}$ TMPD solution in $0.3\,\mathrm{M}$ TBAPF~6~/DMSO at $0.308\,\mathrm{V}$ *vs* Ag-quasiref. electrode. Spectral data were recorded by the *WinEpr* acquisition software.                                                                                                                                                                                                                                                                                                                                                              | `eval_gFactor_Spec()`         |
|                                                                                                                                                                                                                                                                                                                                                                                                                                                                                                                                                                                                                                                                                            |                               |
|                                                                                                                                                                                                                                                                                                                                                                                                                                                                                                                                                                                                                                                                                            | `plot_EPR_Specs2D_interact()` |
|                                                                                                                                                                                                                                                                                                                                                                                                                                                                                                                                                                                                                                                                                            |                               |
|                                                                                                                                                                                                                                                                                                                                                                                                                                                                                                                                                                                                                                                                                            | `plot_theme_Out_ticks()`      |
|                                                                                                                                                                                                                                                                                                                                                                                                                                                                                                                                                                                                                                                                                            |                               |
|                                                                                                                                                                                                                                                                                                                                                                                                                                                                                                                                                                                                                                                                                            | `plot_EPR_Specs_integ()`      |
|                                                                                                                                                                                                                                                                                                                                                                                                                                                                                                                                                                                                                                                                                            |                               |
|                                                                                                                                                                                                                                                                                                                                                                                                                                                                                                                                                                                                                                                                                            | `readEPR_Exp_Specs()`         |
|                                                                                                                                                                                                                                                                                                                                                                                                                                                                                                                                                                                                                                                                                            |                               |
|                                                                                                                                                                                                                                                                                                                                                                                                                                                                                                                                                                                                                                                                                            | `present_EPR_Sim_Spec()`      |
+--------------------------------------------------------------------------------------------------------------------------------------------------------------------------------------------------------------------------------------------------------------------------------------------------------------------------------------------------------------------------------------------------------------------------------------------------------------------------------------------------------------------------------------------------------------------------------------------------------------------------------------------------------------------------------------------+-------------------------------+
| `TMPDA_specelchem_accu_b.par`                                                                                                                                                                                                                                                                                                                                                                                                                                                                                                                                                                                                                                                              | `readEPR_param_slct()`        |
|                                                                                                                                                                                                                                                                                                                                                                                                                                                                                                                                                                                                                                                                                            |                               |
| ASCII **text file including parameters** to record the EPR spectrum of electrochemically generated TMPD^.+^ corresponding to the above-listed `TMPD_specelchem_accu_b.asc` . The file was automatically created by the *WinEpr* acquisition software upon data saving.                                                                                                                                                                                                                                                                                                                                                                                                                     | `readEPR_params_slct_sim()`   |
|                                                                                                                                                                                                                                                                                                                                                                                                                                                                                                                                                                                                                                                                                            |                               |
|                                                                                                                                                                                                                                                                                                                                                                                                                                                                                                                                                                                                                                                                                            | `readEPR_params_tabs()`       |
|                                                                                                                                                                                                                                                                                                                                                                                                                                                                                                                                                                                                                                                                                            |                               |
|                                                                                                                                                                                                                                                                                                                                                                                                                                                                                                                                                                                                                                                                                            | `present_EPR_Sim_Spec()`      |
+--------------------------------------------------------------------------------------------------------------------------------------------------------------------------------------------------------------------------------------------------------------------------------------------------------------------------------------------------------------------------------------------------------------------------------------------------------------------------------------------------------------------------------------------------------------------------------------------------------------------------------------------------------------------------------------------+-------------------------------+
|                                                                                                                                                                                                                                                                                                                                                                                                                                                                                                                                                                                                                                                                                            |                               |
+--------------------------------------------------------------------------------------------------------------------------------------------------------------------------------------------------------------------------------------------------------------------------------------------------------------------------------------------------------------------------------------------------------------------------------------------------------------------------------------------------------------------------------------------------------------------------------------------------------------------------------------------------------------------------------------------+-------------------------------+
| `PNT_ENDOR_a.txt`                                                                                                                                                                                                                                                                                                                                                                                                                                                                                                                                                                                                                                                                          | `eval_DeltaXpp_Spec()`        |
|                                                                                                                                                                                                                                                                                                                                                                                                                                                                                                                                                                                                                                                                                            |                               |
| ASCII **text table file** corresponding to CW EPR ENDOR spectrum of phenalenyl (**p**eri**n**aph**t**henyl) radical, commonly used as a standard for the CW ENDOR experiments. Spectrum recorded by the *Xenon* acquisition software.                                                                                                                                                                                                                                                                                                                                                                                                                                                      | `plot_EPR_Specs()`            |
|                                                                                                                                                                                                                                                                                                                                                                                                                                                                                                                                                                                                                                                                                            |                               |
|                                                                                                                                                                                                                                                                                                                                                                                                                                                                                                                                                                                                                                                                                            | `plot_EPR_Specs2D_interact()` |
|                                                                                                                                                                                                                                                                                                                                                                                                                                                                                                                                                                                                                                                                                            |                               |
|                                                                                                                                                                                                                                                                                                                                                                                                                                                                                                                                                                                                                                                                                            | `plot_layout2D_interact()`    |
|                                                                                                                                                                                                                                                                                                                                                                                                                                                                                                                                                                                                                                                                                            |                               |
|                                                                                                                                                                                                                                                                                                                                                                                                                                                                                                                                                                                                                                                                                            | `readEPR_Exp_Specs()`         |
+--------------------------------------------------------------------------------------------------------------------------------------------------------------------------------------------------------------------------------------------------------------------------------------------------------------------------------------------------------------------------------------------------------------------------------------------------------------------------------------------------------------------------------------------------------------------------------------------------------------------------------------------------------------------------------------------+-------------------------------+
| `PNT_ENDOR_a.DSC`                                                                                                                                                                                                                                                                                                                                                                                                                                                                                                                                                                                                                                                                          | `readEPR_param_slct()`        |
|                                                                                                                                                                                                                                                                                                                                                                                                                                                                                                                                                                                                                                                                                            |                               |
| ASCII **text file including parameters** to record the CW ENDOR spectrum of phenalenyl radical corresponding to the above-listed `PNT_ENDOR_a.txt` . This file was automatically generated by the *Xenon* acquisition software upon data saving.                                                                                                                                                                                                                                                                                                                                                                                                                                           |                               |
+--------------------------------------------------------------------------------------------------------------------------------------------------------------------------------------------------------------------------------------------------------------------------------------------------------------------------------------------------------------------------------------------------------------------------------------------------------------------------------------------------------------------------------------------------------------------------------------------------------------------------------------------------------------------------------------------+-------------------------------+
| `Triarylamine_radCat_decay_a.txt`                                                                                                                                                                                                                                                                                                                                                                                                                                                                                                                                                                                                                                                          | `eval_kinR_EPR_modelFit()`    |
|                                                                                                                                                                                                                                                                                                                                                                                                                                                                                                                                                                                                                                                                                            |                               |
| ASCII **text table file including double integrals (Area) vs. time** and additional parameters like g-value, linewidth, lineshape of each CW EPR spectrum of a triarylamine radical cation, recorded right after its electrochemical oxidative generation and disconnecting the potentiostat. File was created by the *Xenon* acquisition software, where the integration of the simulated and fitted EPR spectra, of the experimental ones, was performed. Potentiostatic electrolysis (at 0.49 V vs Fc/Fc^+^) and EPR measurements were carried out in 0.2 M TBAPF~6~/CH~3~CN triarylamine solution. The individual spectral data are stored in `Triarylamine_radCat_decay_series.zip` . | `eval_kinR_EPR_ODE_model()`   |
|                                                                                                                                                                                                                                                                                                                                                                                                                                                                                                                                                                                                                                                                                            |                               |
|                                                                                                                                                                                                                                                                                                                                                                                                                                                                                                                                                                                                                                                                                            | `plot_labels_xyz()`           |
|                                                                                                                                                                                                                                                                                                                                                                                                                                                                                                                                                                                                                                                                                            |                               |
|                                                                                                                                                                                                                                                                                                                                                                                                                                                                                                                                                                                                                                                                                            | `plot_theme_NoY_ticks()`      |
|                                                                                                                                                                                                                                                                                                                                                                                                                                                                                                                                                                                                                                                                                            |                               |
|                                                                                                                                                                                                                                                                                                                                                                                                                                                                                                                                                                                                                                                                                            | `readEPR_Exp_Specs()`         |
+--------------------------------------------------------------------------------------------------------------------------------------------------------------------------------------------------------------------------------------------------------------------------------------------------------------------------------------------------------------------------------------------------------------------------------------------------------------------------------------------------------------------------------------------------------------------------------------------------------------------------------------------------------------------------------------------+-------------------------------+
| `Triarylamine_radCat_decay_a.DSC`                                                                                                                                                                                                                                                                                                                                                                                                                                                                                                                                                                                                                                                          | `eval_kinR_EPR_modelFit()`    |
|                                                                                                                                                                                                                                                                                                                                                                                                                                                                                                                                                                                                                                                                                            |                               |
| This file is identical with `Triarylamine_radCat_decay_series.DSC` .                                                                                                                                                                                                                                                                                                                                                                                                                                                                                                                                                                                                                       | `readEPR_param_slct()`        |
+--------------------------------------------------------------------------------------------------------------------------------------------------------------------------------------------------------------------------------------------------------------------------------------------------------------------------------------------------------------------------------------------------------------------------------------------------------------------------------------------------------------------------------------------------------------------------------------------------------------------------------------------------------------------------------------------+-------------------------------+
| `Triarylamine_radCat_decay_series.zip`                                                                                                                                                                                                                                                                                                                                                                                                                                                                                                                                                                                                                                                     | `plot_EPR_Specs()`            |
|                                                                                                                                                                                                                                                                                                                                                                                                                                                                                                                                                                                                                                                                                            |                               |
| **Compressed ASCII text table file containing 100 EPR CW spectral data** recorded as time series upon checking the stability of a triarylamine radical cation. Details of the EPR spectroelectrochemical experiment are listed in description of the `Triarylamine_radCat_decay_a.txt` file.                                                                                                                                                                                                                                                                                                                                                                                               | `plot_EPR_Specs3D_interact()` |
|                                                                                                                                                                                                                                                                                                                                                                                                                                                                                                                                                                                                                                                                                            |                               |
|                                                                                                                                                                                                                                                                                                                                                                                                                                                                                                                                                                                                                                                                                            | `eval_integ_EPR_Spec()`       |
|                                                                                                                                                                                                                                                                                                                                                                                                                                                                                                                                                                                                                                                                                            |                               |
|                                                                                                                                                                                                                                                                                                                                                                                                                                                                                                                                                                                                                                                                                            | `readEPR_Exp_Specs_kin()`     |
|                                                                                                                                                                                                                                                                                                                                                                                                                                                                                                                                                                                                                                                                                            |                               |
|                                                                                                                                                                                                                                                                                                                                                                                                                                                                                                                                                                                                                                                                                            | `smooth_EPR_Spec_by_npreg()`  |
+--------------------------------------------------------------------------------------------------------------------------------------------------------------------------------------------------------------------------------------------------------------------------------------------------------------------------------------------------------------------------------------------------------------------------------------------------------------------------------------------------------------------------------------------------------------------------------------------------------------------------------------------------------------------------------------------+-------------------------------+
| `Triarylamine_radCat_decay_series.DSC`                                                                                                                                                                                                                                                                                                                                                                                                                                                                                                                                                                                                                                                     | `plot_EPR_Specs()`            |
|                                                                                                                                                                                                                                                                                                                                                                                                                                                                                                                                                                                                                                                                                            |                               |
| **ASCII text file including parameters to record the EPR spectral time series described in details of** `Triarylamine_radCat_decay_a.txt` as well as `Triarylamine_radCat_decay_series.zip` . The file was automatically generated by the *Xenon* acquisition software upon data saving.                                                                                                                                                                                                                                                                                                                                                                                                   | `plot_EPR_Specs3D_interact()` |
|                                                                                                                                                                                                                                                                                                                                                                                                                                                                                                                                                                                                                                                                                            |                               |
|                                                                                                                                                                                                                                                                                                                                                                                                                                                                                                                                                                                                                                                                                            | `eval_integ_EPR_Spec()`       |
|                                                                                                                                                                                                                                                                                                                                                                                                                                                                                                                                                                                                                                                                                            |                               |
|                                                                                                                                                                                                                                                                                                                                                                                                                                                                                                                                                                                                                                                                                            | `smooth_EPR_Spec_by_npreg()`  |
|                                                                                                                                                                                                                                                                                                                                                                                                                                                                                                                                                                                                                                                                                            |                               |
|                                                                                                                                                                                                                                                                                                                                                                                                                                                                                                                                                                                                                                                                                            | `readEPR_Exp_Specs_kin()`     |
|                                                                                                                                                                                                                                                                                                                                                                                                                                                                                                                                                                                                                                                                                            |                               |
|                                                                                                                                                                                                                                                                                                                                                                                                                                                                                                                                                                                                                                                                                            | `readEPR_params_slct_kin()`   |
+--------------------------------------------------------------------------------------------------------------------------------------------------------------------------------------------------------------------------------------------------------------------------------------------------------------------------------------------------------------------------------------------------------------------------------------------------------------------------------------------------------------------------------------------------------------------------------------------------------------------------------------------------------------------------------------------+-------------------------------+
| `AcridineDeriv_Irrad_365nm.csv.zip`                                                                                                                                                                                                                                                                                                                                                                                                                                                                                                                                                                                                                                                        | `readEPR_Exp_Specs()`         |
|                                                                                                                                                                                                                                                                                                                                                                                                                                                                                                                                                                                                                                                                                            |                               |
| **Compressed ASCII text table file (in `.csv` format)** corresponding to CW EPR spectrum of an acridine derivative radical irradiated by 365 nm LED to form the corresponding acridinium (+) redox state. Spectrum recorded on *Magnettech* ESR5000 [11-0422].                                                                                                                                                                                                                                                                                                                                                                                                                             |                               |
+--------------------------------------------------------------------------------------------------------------------------------------------------------------------------------------------------------------------------------------------------------------------------------------------------------------------------------------------------------------------------------------------------------------------------------------------------------------------------------------------------------------------------------------------------------------------------------------------------------------------------------------------------------------------------------------------+-------------------------------+
| `AcridineDeriv_Irrad_365nm.dsc`                                                                                                                                                                                                                                                                                                                                                                                                                                                                                                                                                                                                                                                            | `readEPR_params_slct_sim()`   |
|                                                                                                                                                                                                                                                                                                                                                                                                                                                                                                                                                                                                                                                                                            |                               |
| **ASCII text file including parameters to record the CW EPR spectrum of an acridine derivative radical** described in `AcridineDeriv_Irrad_365nm.csv.zip` . The file was automatically generated by the *Magnettech/Bruker* acquisition software upon data saving.                                                                                                                                                                                                                                                                                                                                                                                                                         | `readEPR_params_tabs()`       |
+--------------------------------------------------------------------------------------------------------------------------------------------------------------------------------------------------------------------------------------------------------------------------------------------------------------------------------------------------------------------------------------------------------------------------------------------------------------------------------------------------------------------------------------------------------------------------------------------------------------------------------------------------------------------------------------------+-------------------------------+
| `Triarylamine_ECh_CV_ivium.txt`                                                                                                                                                                                                                                                                                                                                                                                                                                                                                                                                                                                                                                                            | `plot_ECh_VoC_amperogram()`   |
|                                                                                                                                                                                                                                                                                                                                                                                                                                                                                                                                                                                                                                                                                            |                               |
| **ASCII text file table consisting of potential, time, current columns/variables** which was generated by the *Ivium* potentiostat electrochemical acquisition software after recording the cyclic voltammetry (in anodic direction) of a triarylamine derivative in 0.2 M TBAPF~6~/CH~3~CN.                                                                                                                                                                                                                                                                                                                                                                                               | `eval_ECh_QNe_chronoamp()`    |
+--------------------------------------------------------------------------------------------------------------------------------------------------------------------------------------------------------------------------------------------------------------------------------------------------------------------------------------------------------------------------------------------------------------------------------------------------------------------------------------------------------------------------------------------------------------------------------------------------------------------------------------------------------------------------------------------+-------------------------------+
