findPeakWidth: findPeakWidth

In crmclean/Autotuner: Automated parameter selection for untargeted metabolomics data processing

Description

This function is designed to find the maximum peakwidth of an EIC observed within a given TIC peak. It does so by using checkBounds to estimate width in time of a peak and countMaxima to determine if a peak may be made up from two similar structural isomers.

Usage

findPeakWidth(approvScorePeaks, mzDb, header, sortedAllEIC, boundaries, ppmEst)

Arguments

approvScorePeaks	A data.frame containing information on the retained bins.
mzDb	A list of data.frames containing the m/z and intensity values from each scan's mass spectra.
header	A data.fame containing metadata on the sample like spectra type (MS1 vs MS2), retention time, and scan count.
sortedAllEIC	A data.frame containing observed EIC values along with their corresponsing scan ID.
boundaries	A numeric vector with indicies representing the scans bounding the original TIC peak.
ppmEst	A scalar value representing the calculated ppm error used to generate data.

Value

This function returns a scalar value representing an estimate for the maximal peak width across samples.

crmclean/Autotuner documentation built on Jan. 23, 2021, 1:43 a.m.