do_groupPEAKS: Group peaks of a single LC-MS spectrum using EIC correlation

In lauzikaite/massflowR: LC-MS Data Pre-Processing

Description

Function builds peak-groups of co-eluting peaks that are correlated to each other in a single LC-MS spectrum.

Usage

do_groupPEAKS(pks, eic, out_dir, fname, thr, return = FALSE)

Arguments

pks	DataFrame containing the peak table, created by pickPEAKS function.
eic	list containing extracted ion chromatograms for each peak in the pks table.
out_dir	character specifying directory where output data will be saved.
fname	character specifying LC-MS filename.
thr	numeric defining Pearson correlation coefficient threshold, above which peak pairs will be considered as correlated.
return	logical whether to return the obtained peak-group table. Set to TRUE if working with function interactivily.

Value

Function returns an updated peak table. Column "peakgr" contains peak-group ID for each peak. Peaks not correlated to any of its co-eluting peaks are removed from the table. Function also writes updated peak table in the specified directory.

lauzikaite/massflowR documentation built on April 27, 2020, 5:32 p.m.