createPureLibrary: Create a pure library
In GaelleLefort/ASICS: Automatic Statistical Identification in Complex Spectra

Description Usage Arguments Value Examples

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.

1	createPureLibrary(spectra, nb.protons, threshold = 1)

`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.

A PureLibrary object with the newly created library.

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