findNL: Find spectra that contain a specific neutral loss

In CluMSID: Clustering of MS2 Spectra for Metabolite Identification

Description

findNL is used to find spectra that contain a specific neutral loss. Its sister function is findFragment, which finds specific fragment ions. Both functions work analogous to getSpectrum.

Usage

findNL(featlist, mz, tolerance = 1e-05)

Arguments

featlist	a list that contains only objects of class MS2spectrum
mz	The mass-to-charge ratio of the neutral loss of interest.
tolerance	The m/z tolerance for the neutral loss search. Default is 1E-05, i.e. +/- 10ppm.

Value

If the respective neutral loss is only found in one spectrum, the output is an object of class MS2spectrum; if it is found in more than one spectrum, the output is a list of MS2spectrum objects.

Examples

load(file = system.file("extdata",
    "annotatedSpeclist.RData",
    package = "CluMSIDdata"))
findNL(annotatedSpeclist, 212.009)

CluMSID documentation built on Nov. 8, 2020, 7:46 p.m.