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Read the ASCII Data of a Simulated EPR Spectrum

Source: R/readEPR_Sim_Spec.R
readEPR_Sim_Spec.Rd

Loading the ASCII data like .txt,.asc or .csv, related to simulated EPR spectrum from different sources like "EasySpin" (Matlab), "Xenon" (EPR spectrometer), "SimFonia" (WinEPR system) or "csv" (comma separated values, universal format or MS Excel). Finally, they are automatically converted into data frames by the fread.

Usage

readEPR_Sim_Spec(
  path_to_ASC,
  B.unit = "G",
  col.names.sim = c("Bsim_G", "dIeprSim_over_dB"),
  x.sim.id = 1,
  Intensity.sim.id = 2,
  origin.sim = "easyspin"
)

Arguments

path_to_ASC

Character string, path to ASCII file/table with simulated spectral data (\(Intensity\,\,vs\,\,B\)(Field) obtained from various sources. Path can be alternatively defined by the file.path function.

B.unit

Character string, pointing to unit of magnetic flux density coming from the original data which is to be presented on the \(B\)-axis of an EPR spectrum, like "G" ("Gauss"), "mT" ("millitesla"). Default: B.unit = "G".

col.names.sim

Character string vector, pointing to column names/headers of the original ASCII data (refer also to the path_to_ASC argument and description). Default: col.names.sim = c("Bsim_G","dIeprSim_over_dB"), corresponding to the origin.sim = "easyspin".

x.sim.id

Numeric index related to the col.names.sim vector pointing to independent variable (like "B" or "Bsim" - magnetic flux density), which corresponds to \(x\)-axis in the simulated spectra (refer also to the original ASCII data path_to_ASC of the simulated spectrum). Default: x.sim.id = 1 (see also default of the col.names.sim).

Intensity.sim.id

Numeric index related to the col.names.sim vector pointing to simulated EPR intensity column name/header in the original ASCII data (refer also to the path_to_ASC argument and description). If used together with the quantification of radicals, this argument must be equal to that of the quantify_EPR_Sim_series. Default: x.sim.id = 2 (see also default of the col.names.sim).

origin.sim

Character string, referring to the "origin" of a simulated spectrum ASCII data. There are four possibilities \(\Rightarrow\) sim.orimgin = "easyspin" (default), "xenon", "simfonia" as well as universal "csv".

Value

Data frame, consisting of magnetic flux density and intensity variable/column (depending on the col.names.sim and .id arguments), corresponding to simulated EPR spectrum.

See also

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

Examples

if (FALSE) { # \dontrun{
readEPR_Sim_Spec(path_to_ASC =
                  "./Simulations/TEMPO_simulation.txt",
                 origin.sim = "xenon")
#
readEPR_Sim_Spec("Cu_complex_simulation.txt",
                 B.unit = "mT",
                 col.names.sim = c("Bsim_G","dIeprSim_over_dB"),
                 x.sim.id = 1,
                 Intensity.sim.id = 2,
                 origin.sim = "easyspin")
} # }