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

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.

Version: 1.9
Depends: enviPat (≥ 2.0), nontargetData (≥ 1.1), mgcv (≥ 1.7-22)
Published: 2016-09-27
Author: Martin Loos
Maintainer: Martin Loos <mloos at looscomputing.ch>
License: GPL-3
NeedsCompilation: yes
Materials: NEWS
CRAN checks: nontarget results

Downloads:

Reference manual: nontarget.pdf
Package source: nontarget_1.9.tar.gz
Windows binaries: r-devel: nontarget_1.9.zip, r-release: nontarget_1.9.zip, r-oldrel: nontarget_1.9.zip
OS X El Capitan binaries: r-release: nontarget_1.9.tgz
OS X Mavericks binaries: r-oldrel: nontarget_1.9.tgz
Old sources: nontarget archive

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