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

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Description

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

Usage

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## 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

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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)

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