groupPeaksEx: Group peaklists from a list of dataframes

View source: R/purityD-av-spectra.R

groupPeaksExR Documentation

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 May 13, 2024, 7:36 p.m.