Creates a new 1D nmr_dataset object from scratch

Creates a new 1D nmr_dataset object from scratch

Usage

new_nmr_dataset_1D(ppm_axis, data_1r, metadata)

Arguments

ppm_axis

A numeric vector with the ppm values for the columns of data_1r

data_1r

A numeric matrix with one NMR spectrum on each row

metadata

A list of data frames with at least the NMRExperiment column

Value

Creates a new 1D nmr_dataset object from scratch

See also

Other class helper functions: format.nmr_dataset(), format.nmr_dataset_1D(), format.nmr_dataset_peak_table(), is.nmr_dataset_1D(), is.nmr_dataset_peak_table(), new_nmr_dataset(), new_nmr_dataset_peak_table(), print.nmr_dataset(), print.nmr_dataset_1D(), print.nmr_dataset_peak_table(), validate_nmr_dataset(), validate_nmr_dataset_family(), validate_nmr_dataset_peak_table()

Examples

# Create a random spectra matrix
nsamp <- 12
npoints <- 20
dummy_ppm_axis <- seq(from = 0.2, to = 10, length.out = npoints)
dummy_spectra_matrix <- matrix(runif(nsamp * npoints), nrow = nsamp, ncol = npoints)
metadata <- list(external = data.frame(
    NMRExperiment = paste0("Sample", 1:12),
    DummyClass = c("a", "b")
))
dummy_nmr_dataset_1D <- new_nmr_dataset_1D(
    ppm_axis = dummy_ppm_axis,
    data_1r = dummy_spectra_matrix,
    metadata = metadata
)