createPureLibrary: Create a pure library

In ASICS: Automatic Statistical Identification in Complex Spectra

Description

Create a new pure library from a data frame containing different spectra of pure metabolites. The noise is removed by thresholding each spectrum during the creation of a new pure library.

Usage

createPureLibrary(spectra, nb.protons, threshold = 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).
nb.protons	Numeric vector of the number of protons for each pure metabolite spectrum contained in spectra data frame.
threshold	Numeric value or numeric vector of length ncol(spectra) below which pure spectrum values are considered to be zero. Default to 1.

Value

A PureLibrary object with the newly created library.

Examples

pure_spectra <- importSpectraBruker(system.file("extdata",
                                                "example_library",
                                                package = "ASICS"))
new_pure_library <- createPureLibrary(pure_spectra,
                                      nb.protons = c(5, 4))

ASICS documentation built on Nov. 8, 2020, 8:19 p.m.