Detecting, combining and filtering isotope, adduct and homologue series relations in high-resolution mass spectrometry (HRMS) data

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Documentation for package ‘nontarget’ version 1.2

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nontarget-package Detecting, combining and filtering isotope, adduct and homologue series relations in high-resolution mass spectrometry (HRMS) data
adduct.search Detecting and grouping adduct m/z relations among peaks in a HRMS dataset
adduct_list Adduct list
combine Combining isotope, adduct and homologue series relations in HRMS data sets.
deter.iso Generating list of type iso from filtered m/z differences.
homol.search Detecting homologue series in HRMS data.
iso_list Isotope list
make.isos Deriving list of m/z isotope differences for input into 'pattern.search'.
ms.filter Flexible interactive filtering of components and/or peaks via polygon selection.
nontarget Detecting, combining and filtering isotope, adduct and homologue series relations in high-resolution mass spectrometry (HRMS) data
pattern.search Detecting and grouping isotope m/z relations among peaks in a HRMS dataset
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 group peaks.
plotcomp Plot and print isotope and adduct relations among peaks of a single component
plotdefect Mass defect vs. m/z scatterplot of HRMS peaks, with specific m/z isotope differences highlighted.
plotdiff Filtering important m/z differences among peaks of a HRMS data set.
plotgroup Barplot of m/z isotope (and optional adduct) relations within an isotope pattern group.
plothomol Marks homologue series peaks in a scatterplot of retention time (RT) vs. m/z
plotisotopes Plot of isotope counts over isotope pattern groups or components.
rm.sat Removal of satellite peaks from FT-MS peak lists