new_nmr_dataset_1D: Creates a new 1D nmr_dataset object from scratch

In AlpsNMR: Automated spectraL Processing System for NMR

Description

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_1D(), format.nmr_dataset_peak_table(), format.nmr_dataset(), is.nmr_dataset_1D(), is.nmr_dataset_peak_table(), new_nmr_dataset_peak_table(), 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()

Other nmr_dataset_1D functions: [.nmr_dataset_1D(), computes_peak_width_ppm(), file_lister(), files_to_rDolphin(), format.nmr_dataset_1D(), is.nmr_dataset_1D(), load_and_save_functions, nmr_align_find_ref(), nmr_baseline_removal(), nmr_baseline_threshold(), nmr_exclude_region(), nmr_integrate_regions(), nmr_interpolate_1D(), nmr_meta_add(), nmr_meta_export(), nmr_meta_get_column(), nmr_meta_get(), nmr_normalize(), nmr_pca_build_model(), nmr_pca_outliers_filter(), nmr_pca_outliers_plot(), nmr_pca_outliers_robust(), nmr_pca_outliers(), nmr_ppm_resolution(), plot.nmr_dataset_1D(), plot_webgl(), print.nmr_dataset_1D(), rdCV_PLS_RF_ML(), rdCV_PLS_RF(), save_files_to_rDolphin(), to_ChemoSpec(), validate_nmr_dataset_peak_table(), validate_nmr_dataset()

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"),
                                       stringsAsFactors = FALSE))
dummy_nmr_dataset_1D <- new_nmr_dataset_1D(ppm_axis = dummy_ppm_axis,
                                           data_1r = dummy_spectra_matrix,
                                           metadata = metadata)
                                                 
                                                 

AlpsNMR documentation built on April 1, 2021, 6:02 p.m.