write.msp: write.msp

In cbroeckl/RAMClustR: Mass Spectrometry Metabolomics Feature Clustering and Interpretation

write.msp

Description

Cluster annotation function: inference of 'M' - molecular weight of the compound giving rise to each spectrum - using the InterpretMSSpectrum::findMain function

Usage

write.msp(ramclustObj = NULL, one.file = FALSE)

Arguments

ramclustObj	ramclustR object to annotate.
one.file	logical, should all msp spectra be written to one file? If false, each spectrum is an individual file.

Details

exports files to a directory called 'spectra'. If one.file = FALSE, a new directory 'spectra/msp' is created to hold the individual msp files. if do.findman has been run, spectra are written as ms2 spectra, else as ms1.

Value

nothing, just exports files to the working directory

Author(s)

Corey Broeckling

cbroeckl/RAMClustR documentation built on March 23, 2024, 6:45 p.m.