from now on, obtaining FWHM ("full width at half-maximum") from the data
of integrated EPR spectrum (provided by the eval_FWHMx_Spec function) works
as expected, fixed bug related to filtering of the xlim region + test added
to find out the giso value from EPR spectral data,
by the eval_gFactor_Spec function, should work properly right now,
fixed bug where the maximum intensity was not correctly detected based
on the hyperfine splitting pattern, now it uses the eval_peakPick_Spec
function + test added
several fixes and/or updates in documentation (functions, including
Examples + vignettes)
'ellipsis' arguments (...) in the readEPR_Exp_Specs_kin as well as
readEPR_Exp_Specs_multif functions were re-defined in order work
with default ones like x.id, Intensity.id and var2nd.series.id +
reading the time series experiments (kinetics) is now simplified and in most
cases does not require corresponding .DSC/.dsc or .par or .YGF files,
the readEPR_Exp_Specs_kin function automatically searches for those files
in the actual/working directory
progress bar added to the quantify_EPR_Sim_series function,
which is automatically activated if the argument eval.optim.progress
equals to FALSE
code in several functions → cleaned up in order to be more readable + tests for several functions added
Gaussian content added to caption of the isotropic EPR simulation plots
right now the reading of EPR spectrometer binary files (.DTA, .YGF & .spc)
is fully supported throughout the package, however it requires presence
of the .DSC/.dsc and .par files (with instrumental parameters), respectively;
please refer to the documentation and examples of the main reading functions
like readEPR_Exp_Specs, readEPR_Exp_Specs_kin and readEPR_Exp_Specs_multif,
as well as to Basic Functionality vignette/article
package dependencies were updated in order to clearly distinguish between
the required packages (Imports) and the 'suggested' ones, see also
the "Installation" section in the README file as well as DESCRIPTION
fixed bug, where the column header for the simulated intensity of the integrated EPR spectrum was defined as "dIepr_over_dB", which actually corresponds to derivative EPR intensity, therefore it was replaced by the "Intensity_Sim"
several fixes and/or updates in documentation (functions, including
Examples + vignettes)
now, reading of multiple files, by using the readEPR_Exp_Specs_multif,
can differentiate between the true "numeric" values and those containing
"alpha" (character string) in the names argument elements,
which was not possible by now and induced errors
fixed bug in the rearrange_aAiso_QCHorgau function, while reading
the ORCA files, the hyperfine couplings/splittings (A/a) could
not be extracted and NA "values" occurred + removed the N.nuclei argument,
which is now directly obtained from the corresponding text outputs
(Gaussian as well as ORCA)
the qq-plot returned by the plot_eval_RA_forFit doesn't require
the {qqplotr} anymore, rather it was built completely from scratch, similarly
like in the {qqplotr} package,
and right now acts as a function, having the parameters/arguments like residuals
distribution, confidence level as well as degrees of freedom in the case
of Student's t-distribution (see documentation of the plot_eval_RA_forFit)
fixed bug in the shinyApp01 (plot_eval_ExpSim_app), where the main
simulation panel/plot showed an error, while no interacting nuclei were specified
in the corresponding input panel, the actual displayed message asks
for the system of interacting nuclei to be defined by the user
conversion time (convTime) returned by the readEPR_params_slct_kin,
for the case of winepr original data/instrumental parameters, is now correctly
converted into seconds, where ms has been used so far
now, the option to fix one or several parameters (which won't be optimized)
for EPR simulation fit (so that it matches the experimental spectrum) is built into
the essential optim_for_EPR_fitness function and therefore can be propagated
into the related ones like eval_sim_EPR_isoFit, eval_sim_EPR_isoFit_space
or quantify_EPR_sim_series, this was redesigned mainly due to the fact that
"particle swarm" as well as "controlled random search" algorithms depend
on the length of parameter vector, which is actually shorter when parameters
are fixed
Cauchy distribution and Kolmogorov-Smirnov test were added
to the eval_ABIC_forFit in order to be more flexible and reliable
to estimate the residuals distribution in the combination
with the plot_eval_RA_forFit function
autocorrelation of residuals diagnostics was added to EPR time series/kinetics
(please, refer to the eval_kinR_EPR_modelFit) in order to trust or exclude
the kinetic model fit (based on residuals lag) of the EPR time series experiment
(quantitative variable, qvar vs time) + now, the time.unit argument
has an additional option to analyze faster radical kinetics (in "ms"/milliseconds)
code in several functions → cleaned up in order to be more readable
due to the extended reading of spectrometer binaries, several corresponding
.DTA (+ .YGF) as well as .spc files were added to demonstrate and test
the main reading functions (please, refer to the Package Datasets vignette/article)
there is a new function plot_eval_EPRtheo_mltiplet (including the corresponding
test for the function) which can be applied to quickly check the expected
EPR intensity pattern (without considering a hyperfine coupling) for a group
of equivalent nuclei (e.g. 2 x 14N) in order to predict intensities
of simulated isotropic EPR spectra
in order to transform several data frame objects/variables into the one (having
a tidy form) in the R (local/Global) environment, the new function
transform_dfs_2tidyDF was created; such function can be handy if one wants
to quickly compare several plots/EPR spectra in one interactive/static panel graph
reading of spectrometer binary files (.DTA and .spc) is currently
under development (follow the commits at
feat/read_binar_spectrs)
functions to read instrumental spectrometer parameters:
readEPR_params_slct_..., readEPR_param_slct and readEPR_params_tabs
were completely updated in order to be ready for reading of binary
spectrometer files
several fixes and/or updates in documentation (functions, including
Examples + vignettes)
magnetic flux density B-unit conversion (G ↔ mT) + B-range
of the interactive/exported data frame of simulated and experimental
EPR spectrum in the shinyApp01/plot_eval_ExpSim_app are working
properly right now
fixed bug in simultaneous reading of multiple files
(see the readEPR_Exp_Specs_multif) where due to missing Q values
(sensitivity factors) the EPR intensity was not correctly normalized
and therefore NA values appeared
if user wants to fix the value of a simulation parameter
(see the optim.params.init argument), during the optimization/fitting
procedure by the eval_sim_EPR_isoFit function (i.e. the value will
be not optimized by the least-squares method), one can easily point
to index of the optim.params.init vector by the optim.params.fix.id
argument to keep the corresponding simulation parameter constant during
the fitting/optimization + this was additionally implemented
in the eval_sim_EPR_isoFit_space function (please, refer
to the function documentation)
an option to export parameters of the interactively simulated
EPR spectrum as an initial .R script/code snippet was added
to shinyApp01/plot_eval_ExpSim_app in order to be ready
for the eval_sim_EPR_isoFit function, therefore user does not
have to write the code → this may speed up the analysis
of an EPR spectrum
right now the covariance/correlation matrices can be returned as list
components/values by several fitting/optimization functions
like eval_sim_EPR_isoFit, eval_kinR_EPR_modelFit
and eval_kinR_Eyring_GHS + these matrices can be very nicely
visualized by
the corrplot
package and the corresponding corrplot function (see examples
in documentation of the above-mentioned functions)
eval_integ_EPR_Spec and quantify_EPR_Sim_series code cleaning →
simplified EPR spectrum integration code based on B-unit
the entire data frame/table of interactively simulated EPR spectrum within
the shinyApp01 (see also the plot_eval_ExpSim_app) can be seamlessly
exported either to .csv or to .xlsx formats, where in the previous
version only several observations/rows (not the entire data frame)
were exported
fixed bug in the plot_EPR_Specs where the plot title was not displayed
properly (showing a large space between the panel and the title); now,
if the user forgets to define the line.colors argument, showing the EPR
spectral series (e.g. kinetics), it automatically switches to predefined
color vector and the corresponding message is displayed for both
the discrete as well as for the continuous color schemes
several fixes and/or updates in documentation (functions, including
Examples + vignettes)
if the B.unit argument, within the eval_sim_EPR_iso equals
to different units like B.unit = "G", B.unit = "mT" or B.unit = "T",
the intensity scale for the pseudo-Voigt line-shape was different,
now it is normalized/standardized to that, corresponding to B.unit = "G",
this is especially important for the eval_sim_EPR_isoFit where
the initial multiplication intensity coefficient guesses should be comparable
(regardless of the B.unit)
simulated EPR spectra from different sources can be read
by the readEPR_Sim_Spec, taking into account original ASCII data files
with several columns (not only two); therefore, now the .csv output
of the simulated spectrum corresponding data frame from the shiny
plot_eval_ExpSim_app can be combined with the quantify_EPR_Sim_series
to quantify rather noisy EPR spectral series and consequently to evaluate
the radical kinetics
simplified (several arguments removed) general automatic
reading (for the Xenon, WinEpr and Magnetech instrument acquisition
toolboxes) for ASCII data/EPR spectral series by the readEPR_Exp_Specs_kin
as well as by the readEPR_Exp_Specs_multif functions;
additional arguments reduction/simplification in the quantify_EPR_Sim_series
and eval_sim_EPR_isoFit functions
simplified code for the initial optimization parameter boundaries
in the eval_sim_EPR_isoFit
package dependencies updated according to new functions/features (see below)
README updated by detailed description of package pre-installation setup +
R learning resource(s) added
linear logarithmic model added to the eval_kinR_Eyring_GHS (TST theory)
the functionality vignette/article updated according to the new
functions/features (see below)
when comparing several models/fits (of the same experimental data)
a new general ranking function by Akaike and Bayesian information criteria
(AIC and BIC) was created: eval_ABIC_forFit, which has been also
implemented in the eval_kinR_EPR_modelFit, eval_kinR_Eyring_GHS,
eval_sim_EPR_isoFit as well as in the new eval_sim_EPR_isoFit_space
(see below) functions
for the same purpose (i.e. for comparison of several models/fits
and looking for the best one), the new plot_eval_RA_forFit was created,
serving as a general diagnostic tool for models/fits based on simple
Residual Analysis or analysis of residuals, which correspond
to difference between the experimental and predicted values
by the model/fit: r (or ε) = yi - ŷi;
the function returns several visual diagnostics (plots) together with
the standard deviation (sd) of residuals/errors (r/ε);
similarly as for the eval_ABIC_forFit, it has been already implemented
in the eval_kinR_EPR_modelFit, eval_kinR_Eyring_GHS, eval_sim_EPR_isoFit
as well as in the new eval_sim_EPR_isoFit_space (see below)
the new eval_sim_EPR_isoFit_space function extends the eval_sim_EPR_isoFit,
in order to explore broader range of the initial EPR simulation parameters
and to estimate the uncertainties related to optimized ones;
additionally, by using the parallel computation, the entire evaluation/iteration
process is faster than by using the common sequential method; function returns
a .gif animation as well as several plots and data frames in order to show
the detailed progress of the fit (corresponding to scanning of the initial
parameter hyperspace)
in order to demonstrate the essential syntax of R programming/statistical language,
applied in the {eprscope} package, the new firstStep vignette/article
was created
minimum sum of residual squares (min.rss), coming from the final list
of eval_sim_EPR_isoFit, is now identical to that of the calculated from the final
data frame df of the column/spectrum Residuals
intensity (multiplet) pattern related to just one group of equivalent nuclei
is displayed properly when running the eval_sim_EPR_iso + right now the
function has no limitations, regarding the number of nuclei (within a group)
or their corresponding spin quantum number I → calculation of multiplets
(multinomial coefficients) was significantly updated using a recursive function
bibliography (.bib) template, when running the create_qmdReport_proj,
now possesses the right name inherited from the wd.subdir.name
fixed bug in plot_EPR_Specs where the g-value scale was not
displayed properly; now, if used either with the plot_theme_NoY_ticks
or plot_theme_In_ticks, the back-ticks on the opposite axis are shown
as expected
several fixes and/or updates in documentation (functions, including
Examples + vignettes)
the maximum number of components in quantify_EPR_Sim_series was increased
from 6 to 10; however one should be aware of such a high number
of radicals when describing the EPR spectrum "envelope" (the sum of all
components) because all the components/radicals must mirror the chemical
reality of that mixture
data frame output from the eval_sim_EPR_isoFit
when output.list.forFitSp = TRUE was replaced by the plot/spectrum,
depending on the check.fit.plot argument, in order to be ready
for the new complex fitting function (currently under development);
this is also the reason why the list of suggested packages
in the DESCRIPTION has been updated
code in several functions → cleaned up in order to be more readable
right now, all functions based on optimization of EPR simulation parameters,
like optim_for_EPR_fitness, eval_simEPR_isoFit, quantify_EPR_sim_series,
possess an option to display messages and progress of the optimization/fitting
procedure (including the elapsed time) within the R console, for better
interactivity; Examples of those functions have been updated accordingly
the Blim argument (defining the magnetic flux density, B region as a vector)
was added/updated in several functions which return plots/spectra
plot_eval_ExpSim_app,
providing not only interactive visualization of a CW EPR spectrum
(and its corresponding instrumental parameters), but also the simulation
in isotropic regime; all graphs/spectra and data frames/tables can be also
exported to common formats like .csv, .pdf, .png, .jpeg and excelREADME documentation → fixed/updated, because it did not contain
the information about the JDK installation as well as that about the essential
R packages + couple of learning or tutorial resources and comments were added
several fixes and/or updates in documentation (functions + vignettes)
the default intensity multiplication coefficient (parameter) boundaries
within the eval_sim_EPR_isoFit function are fixed and correctly set up +
extended default boundaries for hyperfine coupling constants (A) added
fixed visualization of an EPR spectrum fit within the eval_sim_EPR_isoFit +
the initial simulation (see updates) also includes a baseline correction
(now it should also work for the consecutive optim.method (vector))
increased decimal places of the magnetic flux density (B) and intensity
by the reading of ASCII files, using the read_EPR_Specs and related functions
fixed issue with the origin argument definition (regarding the spectrometer
software labels/names) in reading functions
initial qvars for the "(a=1)A + (r=1)R --> [k1] B" model reaction
(see also updates) are now correctly set up
the minimum sum of residual squares (RSS) value argument was renamed
(min.LSQ.sum → min.rss) and unified for all relevant
fitting functions
tube diameter within the quantify_EPR_Abs is now correctly defined
fixed issue with the integral scale within the eval_integ_EPR_Spec
code in several functions → cleaned up in order to be more readable,
this also includes renaming of several arguments in those functions +
messages and stops added on couple of places, within the code,
for the sake of interactivity/awareness of operations
reorganization of files and folders related to vignettes
code for the integration of EPR spectra (see the eval_integ_EPR_Spec function)
was simplified and supplemented with the option to integrate spectra having
the [B] = T units, this also applies to the quantify_EPR_Sim_series function
the initial simulated EPR spectrum was added to output graphics
of the eval_sim_EPR_isoFit value/list (for the case of check.fit.plot = TRUE)
in order to compare it with the final/best fit as well as
with the experimental EPR spectrum
number of letters in kinetic reaction schemes were decreased
in order to be more readable + the last scheme (see also bug fixes above)
as well as the time duration and resolution were simplified in order
to better work with the numeric ODE integration (by the deSolve::ode function)
option to select a method for the numeric ODE integration
(argument solve.ode.method) was added to both key functions analyzing
the radical kinetics
added option to select a specific implementation of the pswarm ("particle swarm")
optimization algorithm/method, within the optim_for_EPR_fitness → either
“SPSO2007” (for small particle spaces and swarm sizes) or “SPSO2011”
(for larger ones) can be set up + internal function updated (not provided
as a user option), the number of "informants" (related to particles)
was slightly increased by the corresponding exponent, k = 6
(see also documentation for the pso::psoptim)
value/output list of the eval_sim_EPR_isoFit was extended to exclusively
include vector of the optimized parameters (together with the min.rss)
and data frame of the best EPR simulation fit in order to be ready for the new
complex fitting function (currently under development)
simple residual analysis (plots) added to the eval_kinR_EPR_modelFit
output/value list, including the Q-Q ("quantile-quantile") plot
(to check weather residuals are normally distributed)
as well as the Residual plot (residuals vs predicted/fitted qvarRs,
e.g. concentration) in order to check the kinetic model fit
and precision of the optimized kinetic parameters
create_qmdReport_proj → create file-folder structure
of an EPR project to create a reproducible Quarto report (please,
also refer to the https://quarto.org/ website)
peak picking in EPR/ENDOR spectrum: eval_peakPick_Spec,
with the selection of positive or negative intensity peaks for both derivative
as well as integrated forms of an EPR/ENDOR spectrum
evaluate activation parameters of an elementary radical reaction,
obtained by the "Eyring fit" of the experimental k vs T dependence,
based on the essential transition state theory (TST) →
eval_kinR_Eyring_GHS
fixed reading of spectral time series within the readEPR_Exp_Specs
function
reading parameter strings from 'parameter' files within the readEPR_param_slct
function fixed
the g-value scale on x-axis within the plotting functions is now properly displayed
if the related time(series) unit is converted in relevant data frames,
the corresponding column is renamed in order to inherit the new unit
(like time_s) accordingly
now, the elements in names argument, within the readEPR_Exp_Specs_multif,
can also contain characters like c("a","b","c"), not just numbers,
e.g. c("250","260","270")
fixed visualization of legend labels within the plot_EPR_Specs function
natural abundance of interacting nuclei to calculate the intensities
within the eval_sim_EPR_iso and related functions/examples
polynomial to fit the distribution of (B1,Bm)
within the cavity was extended in quantify_EPR_Abs. Now, the degrees from
5 to 12 are available
additionally, the above-corresponding (B1,Bm) theoretical distribution calculation was removed for now, and will be addressed in the future
intensity, B, and the time.series column indices arguments, in general reading
function readEPR_Exp_Specs, were renamed (using .id) in order to clearly
point to headers in col.names
magnettech option added to reading functions to read the EPR spectra
and parameters from these instruments, additionally, the 'general' reading
function readEPR_Exp_Specs was updated to read files, from
the most common EPR instruments, more easily by adding the auxiliary
data.structure argument
the optimization algorithms, other than diff-levenmarq, were removed
from the eval_kinR_EPR_modelFit for now, additional optimization
methods will be implemented later on
many function documentations updated + several examples added +
code-cleaning (by styler package) done in many functions +
README, DESCRIPTION and vignettes updated, accordingly
vignette to describe the EPR simulations and fitting was removed, for now (will be added later), however, the important points from that vignette are summarized in the relevant function documentations
stoichiometric coefficient notation as well as reaction model scheme
for consecutive reactions within the eval_kinR_ODE_model updated/extended
option to use Tesla (T) unit, now available in all g-value evaluations
line.type option added to all relevant plotting functions
calculation of confidence interval by the eval_interval_cnfd_tVec simplified
to read the EPR instrumental parameters by readEPR_params_slct,
added option to read several parameters simultaneously (vectorized input)
customized plot themes, like plot_theme_In_ticks, were simplified,
now, there is no need to add opposite axis-ticks by additional theme layer,
those function can now also include additional arguments from general
theme() function
perinaphthenyl (PNT) ENDOR spectral data added to package database for documentation examples (in plotting and reading functions)
setting up the continuous integrations like R CMD check
and pkgdown (in order to build the site) via github actions
CONTRIBUTING.md added to package/site
new vignette for datasets added
new family functions for EPR spectroelectrochemistry, including
the function to plot voltammograms and chronoamperograms
(plot_ECh_VoC_amperogram) as well as to calculate the transferred charge
and the corresponding number of electrons from chronoamperogram
(eval_ECh_QNe_chronoamp)
new dataset (Triarylamine_radCat_decay_a) as an example of time
series experimental data + new datasets coming from magnettech
instrument: AcridineDeriv_Irrad_365nm
calculation of normalization constant quantify_EPR_Norm_const ⇒
number of points added to calculated norm. constant by unitless receiver gain
kinetic models by ODE ⇒ eval_kinR_ODE_model + eval_kinR_EPR_modelFit
now consider partial reaction orders and correct formulas for rates
⇒ derivations divided by stoichiometric coefficients according
to IUPAC recommendations (see also https://doi.org/10.1021/ed083p510) +
additionally, now the kinetic parameters can be optimized
not only by the Levenberg-Marquardt algorithm but also by those including within
the optim_for_EPR_fitness (in case if the partial reaction orders
are considered)
eval_kinR_ODE_model can now compare/plot experimental data and model
in order to 'play' with (manually optimize) partial reaction orders
and/or stoichiometric coefficients to fit the experimental data e.g. like
integrals or concentrations vs. time. Additionally, the A <-- R --> B kinetic model
was removed (also from eval_kinR_EPR_modelFit) simply, because it "doubles"
the R --> B model. The model can be added later on.
several bugs in quantify_EPR_Abs (e.g. like concentration calculation + default temperature
definition) were fixed. The function was completely rewritten. Moreover, now the quantification possesses
user's/instrument's defined polynomial (orders from 6 to 11) fitting of the spatial distribution
of B1 and Bm as well as point sample calibration factor as arguments
in order to be more flexible. Finally, the theoretical B1 and Bm distribution
(see e.g. https://www.sciencedirect.com/science/article/pii/S1090780797912489)
can be considered as well in order to estimate the radical concentration.
remedy for the Breit-Rabi calculations of energies/frequencies/Bs in simulation => now the g-value for each level is corrected and B are calculated by the fixed-point iterations (see e.g https://doi.org/10.1016/j.jmr.2005.08.013). Simulations are not limited by the number of equivalent nuclei groups anymore (6 could be used up to now). Right now any number of groups maybe used in the actual simulation functions. All simulations are also continuously checked by the package tests/examples.
eval_sim_EPR_isoFit now contains the option not only to fit the pseudo-Voight lines but also pure
Lorentzian or pure Gaussian onto the experimental EPR spectra
README ⇒ pkg. badges initiated + usage examples added + DESCRIPTION + vignette demonstrating
the basic functionality of the package
several documentations and examples
draw_molecule_by_rcdk ⇒ renamed and focused just on one molecule +
added option to place label of the molecule onto an arbitrary position of output image +
documentation + examples
increased accuracy of ENDOR frequencies in nuclei isotopes_ds dataset
couple of variables/arguments (e.g. like B <-> B.val) renamed in order to be consistent
throughout the package
to select/remove the columns from data frame objects by {dplyr} the dplyr::all_of() function
is now mostly applied in the package code
extended tolerance to find half of the max. intensity in order to evaluate FWHM
functions to read the EPR spectra like readEPR_Exp_Specs, readEPR_Exp_Specs_kin
as well as readEPR_Exp_Specs_multif were simplified and now contain the option to take additional
arguments from the essential data.table::fread() which are not predefined in those functions
in order to be more flexible upon reading
added files required to run examples as well as those incl. in vignette(s) ⇒ they are related to EPR spectra of electrochemically generated tetramethyl-phenylenediamine (TMPD) radical cation
smoothing of EPR spectra by {npreg} package ⇒ smooth_EPR_Spec_by_npreg which is based
on the evaluation of polynomial splines
fitting of the experimental EPR spectra by simulations ⇒ eval_sim_EPR_isoFit where several
optimization methods can be applied ⇒ all incl. in optim_for_EPR_fitness + baseline correction
(either "constant" or "linear" or "quadratic") is now included in the fitting procedure
new tutorial vignette for simulations EPR_Simulations was initiated/set up
testing environment by the {testthat} pkg. set up and initiated + added tests for simulations
and conversions
added files/spectral data corresponding to an EPR spectrum of aminoxyl radical for examples and testing
main function to read EPR spectral data (readEPR_Exp_Specs) is now forced to use
file argument ⇒ that is data.table::fread(file = path_to_ASC)
conversion of time to var within a cyclic change in convert_time2var
changed tolerance to find intensity values around 0 in g-factor evaluation
(eval_gFactor_Spec) in order to take into account different spectral data resolutions
general integration function (eval_integ_EPR_Spec) now includes the proper scaling
of sigmoid integrals + fixed Intensity bug in vector output for the integrated
form of EPR spectra
temperature parameter in instrumental .DSC or .par files is sometimes missing ⇒
now the readEPR_params_tabs checks whether the temperature parameter is present
and creates the table accordingly (with or without the temperature)
README, DESCRIPTION and "Introduction"" vignette
documentation references set up
Code for the absolute quantification of paramag. centers/radicals was simplified
within the quantify_EPR_abs function.
Function to draw molecules was rewritten to read both .sdf files and smiles characters +
it was renamed to draw_molecules_by_rcdk.
Reading the simulated spectra (readEPR_Sim_Spec) has now the option to read ASCII data from
various sources like ⇒ "easyspin", "xenon", "simfonia" (winepr) or "csv".
Instrumental parameters (related to recording of EPR spectra, readEPR_params_tab)
can be converted into interactive table based on {DT} package.
Both solvents and isotopes datasets were renamed to ..._ds.
several documentations and examples
The Intensity selection based on different character strings is now replaced
by the lineSpecs.form argument throughout the corresponding functions.
The simulation section/family was renamed to Simulation and Optimization.
Presentation of simulated and experimental spectra (presentEPR_Sim_Spec) has now option
to display overlayed spectra.
read properties of solvents (from the corresponding datasets) ⇒ readEPR_solvent_props
convert magnetic flux density (B) values according to input-output units ⇒ convert_B
simulation of isotropic EPR spectra in both derivative & integrated spectral forms ⇒
eval_sim_EPR_iso
simulation of isotropic EPR spectra corresponding to linear combination of several
components evaluated by the latter function ⇒ eval_sim_EPR_iso_combo
read instrumental parameters required for the simulations that is now implemented
in both sim. functions ⇒ readEPR_params_slct_sim
Added functions to evaluate radical kinetics incl. fitting procedures to experimental data (integral intensities).
Added basic package data structure and vignettes. Package data now include the isotope database,
isotope_db, to gather the basic properties of nuclei mainly for analysis in EPR/ENDOR spectroscopy.
For such purpose the new function eval_nu_ENDOR was written. It provides calculation of ENDOR/Larmor
frequencies for selected nuclei at specific saturation magnetic flux densities, Bsat.
All functions (incl. documentation) are now linked by sections/families.
quantify_EPR_sim function. Additionally, the main reading functions,
readEPR_... have been completely rewritten.