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# CITATION file created with {cffr} R package
# See also: https://docs.ropensci.org/cffr/
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cff-version: 1.2.0
message: 'To cite package "nontarget" in publications use:'
type: software
license: GPL-3.0-only
title: 'nontarget: Detecting Isotope, Adduct and Homologue Relations in LC-MS Data'
version: '2.2'
identifiers:
- type: doi
  value: 10.32614/CRAN.package.nontarget
abstract: 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:
- family-names: Loos
  given-names: Martin
  email: mloos@looscomputing.ch
preferred-citation:
  type: article
  title: Nontargeted homologue series extraction from hyphenated high resolution mass
    spectrometry data
  authors:
  - family-names: Loos
    given-names: Martin
    email: mloos@looscomputing.ch
  - family-names: Singer
    given-names: Heinz
  journal: Journal of Cheminformatics
  volume: '9'
  issue: '12'
  year: '2017'
repository: https://rickhelmus.r-universe.dev
commit: e30221585182bc66e1f8e1113b2c1103a0f2cb56
url: http://www.envihomolog.eawag.ch/
date-released: '2022-01-13'
contact:
- family-names: Loos
  given-names: Martin
  email: mloos@looscomputing.ch