combineMS2.Ions: Combine spectra peaks within individual spectra

In WMBEdmands/compMS2Miner: an automatable metabolite identification, visualization and data-sharing R package for high-resolution LC-MS datasets

Description

Combine spectra peaks within individual spectra

Usage

combineMS2.Ions(object, ...)

Arguments

...	option arguments to be passed along.
mzError	interpeak absolute m/z error for spectra signal grouping (default = 0.01).
minPeaks	Minimum number of peaks per spectrum (default = 1).
verbose	logical if TRUE display progress bars.

Details

group ions according to absolute m/z error. The default parameters are suitable for a high-resolution Q-ToF. Following ion grouping, signal intensities are summed and an average m/z calculated for each ion group. This signal summing serves to increase the overall intensity of true ion signal across multiple scans and reduce the contribution of noise within the spectrum. Calculation of the central tendency of each ion group serve to homogenize the random error and improve the mass accuracy of each spectrum peak.

Value

A compMS2 object with ion grouped composite spectra.

WMBEdmands/compMS2Miner documentation built on May 9, 2019, 10:04 p.m.