groupPeaks-purityD-method: Using purityD object, group multiple peaklists by similar mz...

In computational-metabolomics/msPurity: Automated Evaluation of Precursor Ion Purity for Mass Spectrometry Based Fragmentation in Metabolomics

Using purityD object, group multiple peaklists by similar mz values (mzML or .csv)

Description

Uses a purityD object to group all the peaklists in the 'avPeaks$processing' slot

Usage

## S4 method for signature 'purityD'
groupPeaks(Object, ppm = 3, sampleOnly = FALSE, clustType = "hc")

Arguments

Object	object = purityD object
ppm	numeric = The ppm tolerance to group peaklists
sampleOnly	= if TRUE the sample peaks will only be grouped
clustType	= if 'hc' the hierarchical clustering, if 'simple' the mz values will just be grouped using a simple 1D method

Value

data.frame of peaklists grouped together by mz

Examples

datapth <- system.file("extdata", "dims", "mzML", package="msPurityData")
inDF <- Getfiles(datapth, pattern=".mzML", check = FALSE, cStrt = FALSE)
ppDIMS <- purityD(fileList=inDF, cores=1, mzML=TRUE)
ppDIMS <- averageSpectra(ppDIMS)
grpedP <- groupPeaks(ppDIMS)

computational-metabolomics/msPurity documentation built on Sept. 8, 2023, 8:04 p.m.