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

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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.

Author
Martin Loos
Date of publication
2016-09-27 16:39:53
Maintainer
Martin Loos <mloos@looscomputing.ch>
License
GPL-3
Version
1.9

View on CRAN

Man pages

adduct.search
Detecting and grouping adduct m/z relations among peaks in a...
combine
Combining isotope, adduct and homologue series relations in...
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...
ms.filter
Flexible interactive filtering of components and/or peaks via...
nontarget-package
Detecting Isotope, Adduct and Homologue Relations in LC-MS...
pattern.search
Detecting and grouping isotope m/z relations among peaks in a...
pattern.search2
Detecting and grouping isotope m/z relations among LC-HRMS...
peaklist
HRMS peak list
plotadduct
Plot of frequencies and peak intensities of different adducts
plotall
RT vs. m/z scatterplot marking isotope pattern and adduct...
plotcomp
Plot and print isotope and adduct relations among peaks of a...
plotdefect
Mass defect vs. m/z scatterplot of HRMS peaks, with specific...
plotdiff
Filtering important m/z differences among peaks of a HRMS...
plotgroup
Barplot of m/z isotope (and optional adduct) relations within...
plothomol
Marks homologue series peaks in a scatterplot of retention...
plotisotopes
Plot of isotope counts over isotope pattern groups or...
rm.sat
Removal of satellite peaks from FT-MS peak lists

Files in this package

nontarget
nontarget/src
nontarget/src/quantization.cpp
nontarget/src/homologues.cpp
nontarget/src/massCpp.cpp
nontarget/src/searchTree.cpp
nontarget/NAMESPACE
nontarget/NEWS
nontarget/data
nontarget/data/peaklist.rda
nontarget/R
nontarget/R/pattern.search.R
nontarget/R/combine.R
nontarget/R/deter.iso.R
nontarget/R/plotall.R
nontarget/R/rm.sat.R
nontarget/R/plotcomp.R
nontarget/R/plotisotopes.R
nontarget/R/plothomol.R
nontarget/R/pattern.search2.R
nontarget/R/plotadduct.R
nontarget/R/ms.filter.R
nontarget/R/adduct.search.R
nontarget/R/plotgroup.R
nontarget/R/plotdiff.R
nontarget/R/nontarget.R
nontarget/R/make.isos.R
nontarget/R/plotdefect.R
nontarget/R/homol.search.R
nontarget/MD5
nontarget/DESCRIPTION
nontarget/man
nontarget/man/ms.filter.Rd
nontarget/man/plothomol.Rd
nontarget/man/homol.search.Rd
nontarget/man/combine.Rd
nontarget/man/plotdefect.Rd
nontarget/man/rm.sat.Rd
nontarget/man/plotisotopes.Rd
nontarget/man/plotcomp.Rd
nontarget/man/plotgroup.Rd
nontarget/man/plotdiff.Rd
nontarget/man/nontarget-package.Rd
nontarget/man/plotadduct.Rd
nontarget/man/adduct.search.Rd
nontarget/man/make.isos.Rd
nontarget/man/deter.iso.Rd
nontarget/man/peaklist.Rd
nontarget/man/plotall.Rd
nontarget/man/pattern.search.Rd
nontarget/man/pattern.search2.Rd