groupPeaksEx: Group peaklists from a list of dataframes

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

Group peaklists from a list of dataframes

Description

Group a list of dataframes by their m/z values

Usage

groupPeaksEx(peak_list, cores = 1, clustType = "hc", ppm = 2)

Arguments

peak_list	list = A list (named) of dataframes consiting of a least the following columns ['peakID', 'mz']
cores	= number of cores used for calculation
clustType	= if 'hc' the hierarchical clustering, if 'simple' the mz values will just be grouped using a simple 1D method
ppm	numeric = The ppm tolerance to group peaklists

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.