exportSpectra: exportSpectra

In flagme: Analysis of Metabolomics GC/MS Data

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 are scaled consequetially

Details

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

Value

a .msp file ready to be read using NIST search

Author(s)

[e-mail]

flagme documentation built on Nov. 8, 2020, 5:24 p.m.