new_nmr_dataset_1D {AlpsNMR} | R Documentation |
Creates a new 1D nmr_dataset object from scratch
new_nmr_dataset_1D(ppm_axis, data_1r, metadata)
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 |
Creates a new 1D nmr_dataset object from scratch
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()
# 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)