Create an nmr_dataset object

Create an nmr_dataset object

Usage

new_nmr_dataset(metadata, data_fields, axis)

Arguments

metadata

A named list of data frames

data_fields

A named list. Check the examples

axis

A list. Check the examples

Value

Create an nmr_dataset object

Create an nmr_dataset object

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_1D(), 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

#
metadata_1D <- list(external = data.frame(NMRExperiment = c("10", "20")))
# Sample 10 and Sample 20 can have different lengths (due to different setups)
data_fields_1D <- list(data_1r = list(runif(16), runif(32)))
# Each sample has its own axis list, with one element (because this example is 1D)
axis_1D <- list(list(1:16), list(1:32))
my_1D_data <- new_nmr_dataset(metadata_1D, data_fields_1D, axis_1D)

# Example for 2D samples
metadata_2D <- list(external = data.frame(NMRExperiment = c("11", "21")))
data_fields_2D <- list(data_2rr = list(matrix(runif(16 * 3), nrow = 16, ncol = 3),
    runif(32 * 3),
    nrow = 32, ncol = 3
))
# Each sample has its own axis list, with one element (because this example is 1D)
axis_2D <- list(list(1:16, 1:3), list(1:32, 1:3))
my_2D_data <- new_nmr_dataset(metadata_2D, data_fields_2D, axis_2D)