new_nmr_dataset_peak_table: Creates a new nmr_dataset_peak_table object from scratch

In sipss/AlpsNMR: Automated spectraL Processing System for NMR

Creates a new nmr_dataset_peak_table object from scratch

Description

Creates a new nmr_dataset_peak_table object from scratch

Usage

new_nmr_dataset_peak_table(peak_table, metadata)

Arguments

peak_table	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 nmr_dataset_peak_table object from scratch

See Also

Other class helper functions: format.nmr_dataset_1D(), format.nmr_dataset_peak_table(), format.nmr_dataset(), is.nmr_dataset_1D(), is.nmr_dataset_peak_table(), new_nmr_dataset_1D(), new_nmr_dataset(), print.nmr_dataset_1D(), print.nmr_dataset_peak_table(), print.nmr_dataset(), validate_nmr_dataset_family(), validate_nmr_dataset_peak_table(), validate_nmr_dataset()

Examples

dir_to_demo_dataset <- system.file("dataset-demo", package = "AlpsNMR")
dataset <- nmr_read_samples_dir(dir_to_demo_dataset)
dataset_1D <- nmr_interpolate_1D(dataset, axis = c(min = -0.5, max = 10, by = 2.3E-4))
meta <- file.path(dir_to_demo_dataset, "dummy_metadata.xlsx")
metadata <- readxl::read_excel(meta, sheet = 1)
dataset_1D <- nmr_meta_add(dataset_1D, metadata = metadata, by = "NMRExperiment")
metadata <- list(external = dataset_1D[["metadata"]][["external"]])
peak_table <- nmr_data(dataset_1D)
new <- new_nmr_dataset_peak_table(peak_table, metadata)

sipss/AlpsNMR documentation built on June 29, 2023, 6:51 a.m.