binning {ASICS}R Documentation

Binning/Bucketing of NMR spectra

Description

Apply a binning function on a spectrum.

Usage

binning(spectra, bin = 0.01, exclusion.areas = matrix(c(4.5, 5.1), ncol =
  2), ncores = 1)

Arguments

spectra

Data frame with spectra in columns and chemical shifts in rows. Colnames of this data frame correspond to pure metabolite names and rownames to chemical shift grid (in ppm).

bin

Numeric value specifying the bin width.

exclusion.areas

Definition domain of spectra that have to be excluded of the analysis (ppm). By default, the water region is excluded (4.5-5.1 ppm).

ncores

Number of cores used in parallel evaluation. Default to 1.

Value

A data frame with normalised spectra in columns and buckets in rows (bucket names correspond to the center of the bucket).

Examples

current_path <- file.path(system.file("extdata", package = "ASICS"),
                          "spectra_example.txt")
spectra_data <- read.table(current_path, header = TRUE, row.names = 1)
spectra_bin <- binning(spectra_data, bin = 0.01)

[Package ASICS version 1.2.0 Index]