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Read the Selected Instrumental Parameters Required for EPR Simulations

Source: R/readEPR_params_slct.R
readEPR_params_slct_sim.Rd

Reading the .DSC/.dsc or .par file to extract the important parameters like "sweep width", "central field", "number of points" as well as "microwave frequency" which are are required for the simulations of EPR spectra (see also the eval_sim_EPR_iso function).

Usage

readEPR_params_slct_sim(path_to_dsc_par, origin = "xenon", B.unit = "G")

Arguments

path_to_dsc_par

Character string, path (also provided by file.path) to .DSC/.dsc or .par (depending on OS, see the origin argument) text files including all instrumental parameters and provided by the EPR machine.

origin

Character string, corresponding to software used to acquire EPR spectra. The files are slightly different depending on whether they were recorded by the "WinEpr",origin = "winepr", "Xenon" (default: origin = "xenon") or by the "Magnettech" (ESR5000 [11-0422], origin = "magnettech").

B.unit

Character string, pointing to unit of magnetic flux density which is the output "unit", "G" ("Gauss") or "mT" ("millitesla"), for "sweep width" and "central field" (see also the eval_sim_EPR_iso). Default: B.unit = "G".

Value

List consisting of:

Bcf

Central field (magnetic flux density, B) value in B.unit.

Bsw

Sweep width (magnetic flux density, B, experimental range) value in B.unit.

Npoints

Number of points (spectral resolution).

mwGHz

Microwave frequency value in GHz.

See also

Other Data Reading: readEPR_Exp_Specs(), readEPR_Exp_Specs_kin(), readEPR_Exp_Specs_multif(), readEPR_Sim_Spec(), readEPR_param_slct(), readEPR_params_slct_kin(), readEPR_params_slct_quant(), readEPR_params_tabs(), readEPR_solvent_props(), readMAT_params_file()

Examples

## loading `.par` (`WinEPR`) parameter file example
TMPD_radCat_par_path <-
  load_data_example(file = "TMPD_specelchem_accu_b.par")
#
## `B` parameters in `mT`
readEPR_params_slct_sim(TMPD_radCat_par_path,
                        origin = "winepr",
                        B.unit = "mT")
#> $Bcf
#> [1] 349.917
#> 
#> $Bsw
#> [1] 12
#> 
#> $Npoints
#> [1] 2401
#> 
#> $mwGHz
#> [1] 9.814155
#> 
#
## loading `.dsc` (`Magnettech`) parameter
## file example
AcridineRad.params.path <-
  load_data_example("AcridineDeriv_Irrad_365nm.dsc")
readEPR_params_slct_sim(AcridineRad.params.path,
                        origin = "magnettech")
#> $Bcf
#> [1] 3400
#> 
#> $Bsw
#> [1] 300
#> 
#> $Npoints
#> [1] 60000
#> 
#> $mwGHz
#> [1] 9.433125
#>