to_ASICS: Export data for the ASICS spectral quantification library

In sipss/AlpsNMR: Automated spectraL Processing System for NMR

Export data for the ASICS spectral quantification library

Description

Exports the spectra matrix, sample names and chemical shift axis into an ASICS Spectra object.

Usage

to_ASICS(dataset, ...)

Arguments

dataset	An nmr_dataset_1D object
...	Arguments passed on to ASICS::createSpectra norm.method Character specifying the normalisation method to use on spectra ONLY if the importSpectra function was not used. norm.params List containing normalisation parameteres (see normaliseSpectra for details) ONLY if the importSpectra function was not used.

Value

An ASICS::Spectra object

Examples

if (requireNamespace("ASICS", quietly=TRUE)) {
  nsamp <- 3
  npoints <- 300
  metadata <- list(external = data.frame(
    NMRExperiment = paste0("Sample", seq_len(nsamp))
  ))
  dataset <- new_nmr_dataset_1D(
    ppm_axis = seq(from = 0.2, to = 10, length.out = npoints),
    data_1r = matrix(runif(nsamp * npoints), nrow = nsamp, ncol = npoints),
    metadata = metadata
  )
  forAsics <- to_ASICS(dataset)
  #ASICS::ASICS(forAsics)
}

sipss/AlpsNMR documentation built on Aug. 13, 2024, 5:11 p.m.