createPureLibrary {ASICS} | R Documentation |
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.
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 |
threshold |
Numeric value or numeric vector of length
|
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))