nontarget: Detecting, Combining and Filtering Isotope, Adduct and Homologue Series Relations in High-Resolution Mass Spectrometry (HRMS) 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: 1.5
Depends: enviPat (≥ 1.7), nontargetData (≥ 1.1), mgcv (≥ 1.7-22)
Published: 2014-09-16
Author: Martin Loos
Maintainer: Martin Loos <Martin.Loos at eawag.ch>
License: GPL-2
NeedsCompilation: yes
Materials: NEWS
CRAN checks: nontarget results

Downloads:

Reference manual: nontarget.pdf
Package source: nontarget_1.5.tar.gz
Windows binaries: r-devel: nontarget_1.5.zip, r-release: nontarget_1.5.zip, r-oldrel: nontarget_1.5.zip
OS X Snow Leopard binaries: r-release: nontarget_1.5.tgz, r-oldrel: nontarget_1.5.tgz
OS X Mavericks binaries: r-release: nontarget_1.5.tgz
Old sources: nontarget archive