Package: nontarget 2.21

Martin Loos

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.

Authors:Martin Loos [aut, cre]

nontarget_2.21.tar.gz
nontarget_2.21.zip(r-4.7)nontarget_2.21.zip(r-4.6)nontarget_2.21.zip(r-4.5)

nontarget_2.21.tar.gz(r-4.7-arm64)nontarget_2.21.tar.gz(r-4.7-x86_64)nontarget_2.21.tar.gz(r-4.6-arm64)nontarget_2.21.tar.gz(r-4.6-x86_64)
manual.pdf |manual.html✨
card.svg |card.png
nontarget/json (API)
NEWS

# Install 'nontarget' in R:
install.packages('nontarget', repos = c('https://rickhelmus.r-universe.dev', 'https://cloud.r-project.org'))

Bug tracker:https://github.com/blosloos/nontarget/issues

Uses libs:
  • c++– GNU Standard C++ Library v3
Datasets:

On CRAN:

Conda:

cpp

2.76 score 4 stars 18 scripts 12 downloads 2 mentions 18 exports 113 dependencies

Last updated from:ce59a11102. Checks:7 NOTE, 1 OK, 5 FAIL. Indexed: no.

TargetResultTimeFilesSyslog
linux-devel-arm64NOTE166
linux-devel-x86_64NOTE189
source / vignettesOK214
linux-release-arm64NOTE201
linux-release-x86_64NOTE191
macos-release-arm64FAIL58
macos-release-x86_64FAIL214
macos-oldrel-arm64FAIL97
macos-oldrel-x86_64FAIL186
windows-develNOTE133
windows-releaseNOTE145
windows-oldrelNOTE130
wasm-releaseFAIL138

Exports:adduct.searchcombinedeter.isohomol.searchmake.isosms.filterpattern.searchpattern.search2plotadductplotallplotcompplotdefectplotdiffplotgroupplothomolplothomolplotlyplotisotopesrm.sat

Dependencies:askpassbackportsbase64encbitbit64blobbroombslibcachemcallrcellrangerclicliprconflictedcpp11crayoncrosstalkcurldata.tableDBIdbplyrdigestdplyrdtplyrenviPatevaluatefarverfastmapfontawesomeforcatsfsgarglegenericsggplot2gluegoogledrivegooglesheets4gtablehavenhighrhmshtmltoolshtmlwidgetshttridsisobandjquerylibjsonliteknitrlabelinglaterlatticelazyevallifecyclelubridatemagrittrMatrixmemoisemgcvmimemodelrnlmenontargetDataopensslotelpillarpkgconfigplotlyprettyunitsprocessxprogresspromisespspurrrR6raggrappdirsRColorBrewerRcppreadrreadxlrematchrematch2reprexrlangrmarkdownrstudioapirvestS7sassscalesselectrstringistringrsyssystemfontstextshapingtibbletidyrtidyselecttidyversetimechangetinytextzdbutf8uuidvctrsviridisLitevroomwithrxfunxml2yaml

Readme and manuals

Help Manual

Help pageTopics
Detecting Isotope, Adduct and Homologue Relations in LC-MS Data.nontarget-package nontarget
Detecting and grouping adduct m/z relations among peaks in a HRMS datasetadduct.search
Combining isotope, adduct and homologue series relations in HRMS data sets.combine
Generating list of type iso from filtered m/z differences.deter.iso
Homologue series extraction from LC-MS data.homol.search
Deriving list of m/z isotope differences for input into 'pattern.search'.make.isos
Flexible interactive filtering of components and/or peaks via polygon selection.ms.filter
Detecting and grouping isotope m/z relations among peaks in a HRMS datasetpattern.search
Detecting and grouping isotope m/z relations among LC-HRMS centroid peaks, based on quantized reference datapattern.search2
HRMS peak listpeaklist
Plot of frequencies and peak intensities of different adductsplotadduct
RT vs. m/z scatterplot marking isotope pattern and adduct group peaks.plotall
Plot and print isotope and adduct relations among peaks of a single componentplotcomp
Mass defect vs. m/z scatterplot of HRMS peaks, with specific m/z isotope differences highlighted.plotdefect
Filtering important m/z differences among peaks of a HRMS data set.plotdiff
Barplot of m/z isotope (and optional adduct) relations within an isotope pattern group.plotgroup
Marks homologue series peaks in a scatterplot of retention time (RT) vs. m/zplothomol
Creates interactive visualization from the output of homol.search() of retention time (RT) vs. m/zplothomolplotly
Plot of isotope counts over isotope pattern groups or components.plotisotopes
Removal of satellite peaks from FT-MS peak listsrm.sat