PICset.align: Align each group of PICs.

In hcji/KPIC2: Mass Spectrometry-Based Metabolomics Using Pure Ion Chromatograms

Align each group of PICs.

Description

This function is used to calculated the shifts of PICs in each group, and correct the retention times of the peakmat and picset obtain by PICset.group function.

Usage

PICset.align(groups, method = "fftcc", move = "direct", span = 1.5)

Arguments

groups	The result of PICset.group function.
method	Which method is used to calculated the shift. can be 'match' of 'fftcc'. 'match' means calculating the difference of the retention time of detected peak position. 'fftcc' means use fft cross correlation method to maximize the similarity of peak shape.
move	Which method is used to move the original to new position. can be 'direct' or 'loess'. 'direct' means directly move each PIC based on the calculated shift. 'loess' means use a loess regression to the obtained shift and predict a new shift of each PIC, then move each PIC based on the new values.
span	The parameter which controls the degree of smoothing. Only used when the move is 'loess'

Value

a LIST of:

peakmat	The peakmat with refreshed rt.
picset	The picset of refreshed rt.

hcji/KPIC2 documentation built on Aug. 23, 2022, 1:42 p.m.