nmr_dataset_1D: nmr_dataset_1D (S3 class)

In sipss/AlpsNMR: Automated spectraL Processing System for NMR

nmr_dataset_1D (S3 class)

Description

An nmr_dataset_1D represents a set of 1D interpolated NMR samples. It is defined as an S3 class, and it can be treated as a regular list.

Details

It currently has the following elements:

• metadata: A list of data frames. Each data frame contains metadata of a given area (acquisition parameters, preprocessing parameters, general sample information...)

• axis: A numeric vector with the chemical shift axis in ppm.

• data_1r: A matrix with one sample on each row and the chemical shifts in the columns.

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
)

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