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nontarget (version 1.9)

Detecting Isotope, Adduct and Homologue Relations in LC-MS Data

Description

Screening a HRMS data set for peaks related by (1) isotope patterns, (2) different adducts of the same molecule and/or (3) homologue series. The resulting isotopic pattern and adduct groups can then be combined to so-called components, with homologue series information attached. Also allows plotting and filtering HRMS data for mass defects, frequent m/z distances and components vs. non-components.

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Version

Install

install.packages('nontarget')

Monthly Downloads

33

Version

1.9

License

GPL-3

Maintainer

Martin Loos

Last Published

September 27th, 2016

Functions in nontarget (1.9)

pattern.search2

Detecting and grouping isotope m/z relations among LC-HRMS centroid peaks, based on quantized reference data
ms.filter

Flexible interactive filtering of components and/or peaks via polygon selection.
deter.iso

Generating list of type iso from filtered m/z differences.
homol.search

Homologue series extraction from LC-MS data.
make.isos

Deriving list of m/z isotope differences for input into pattern.search.
adduct.search

Detecting and grouping adduct m/z relations among peaks in a HRMS dataset
peaklist

HRMS peak list
pattern.search

Detecting and grouping isotope m/z relations among peaks in a HRMS dataset
nontarget-package

Detecting Isotope, Adduct and Homologue Relations in LC-MS Data.
combine

Combining isotope, adduct and homologue series relations in HRMS data sets.
plotall

RT vs. m/z scatterplot marking isotope pattern and adduct group peaks.
plotadduct

Plot of frequencies and peak intensities of different adducts
plotdefect

Mass defect vs. m/z scatterplot of HRMS peaks, with specific m/z isotope differences highlighted.
plotcomp

Plot and print isotope and adduct relations among peaks of a single component
plotisotopes

Plot of isotope counts over isotope pattern groups or components.
plothomol

Marks homologue series peaks in a scatterplot of retention time (RT) vs. m/z
plotgroup

Barplot of m/z isotope (and optional adduct) relations within an isotope pattern group.
plotdiff

Filtering important m/z differences among peaks of a HRMS data set.
rm.sat

Removal of satellite peaks from FT-MS peak lists