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flagme (version 1.28.0)

exportSpectra: exportSpectra

Description

Write the deconvoluted mass spectra to an external file

Usage

exportSpectra(object, sample, spectraID, normalize = TRUE)

Arguments

object
an object of class "peaksDataset" where to keep the mass spectra; both abundance (y) than m/ z (x)
sample
character, the sample from were to plot the mass spectra
spectraID
numerical, a vector containing the index of the spectra to be plotted.
normalize
logical, if TRUE normalize the intensity of the mass peak to 100, the most abundant is 100 other peaks are scaled consequetially

Value

a .msp file ready to be read using NIST search

Details

Write a .msp file of the deconvoluted mass spectra. Usfull to try to identify the unknown spectra using NIST Search.