specPeaks: Identify peaks in a sparse continuum mode spectrum

In sneumann/xcms: LC-MS and GC-MS Data Analysis

Identify peaks in a sparse continuum mode spectrum

Description

Given a spectrum, identify and list significant peaks as determined by several criteria.

Usage

specPeaks(spec, sn = 20, mzgap = 0.2)

Arguments

spec	matrix with named columns mz and intensity
sn	minimum signal to noise ratio
mzgap	minimal distance between adjacent peaks, with smaller peaks being excluded

Details

Peaks must meet two criteria to be considered peaks: 1) Their s/n ratio must exceed a certain threshold. 2) They must not be within a given distance of any greater intensity peaks.

Value

A matrix with columns:

mz	m/z at maximum peak intensity
intensity	maximum intensity of the peak
fwhm	full width at half max of the peak

Author(s)

Colin A. Smith, [e-mail]

See Also

getSpec, specNoise

sneumann/xcms documentation built on Nov. 23, 2024, 6:53 p.m.