# --------------------------------------------
# CITATION file created with {cffr} R package
# See also: https://docs.ropensci.org/cffr/
# --------------------------------------------
 
cff-version: 1.2.0
message: 'To cite package "patRoon" in publications use:'
type: software
license: GPL-3.0-only
title: 'patRoon: Workflows for Mass-Spectrometry Based Non-Target Analysis'
version: 2.3.3
doi: 10.1186/s13321-020-00477-w
identifiers:
- type: doi
  value: 10.32614/CRAN.package.patRoon
abstract: Provides an easy-to-use interface to a mass spectrometry based non-target
  analysis workflow. Various (open-source) tools are combined which provide algorithms
  for extraction and grouping of features, extraction of MS and MS/MS data, automatic
  formula and compound annotation and grouping related features to components. In
  addition, various tools are provided for e.g. data preparation and cleanup, plotting
  results and automatic reporting.
authors:
- family-names: Helmus
  given-names: Rick
  email: r.helmus@uva.nl
  orcid: https://orcid.org/0000-0001-9401-3133
preferred-citation:
  type: article
  title: 'patRoon: open source software platform for environmental mass spectrometry
    based non-target screening'
  authors:
  - family-names: Helmus
    given-names: Rick
    email: r.helmus@uva.nl
    orcid: https://orcid.org/0000-0001-9401-3133
  - family-names: Laak
    given-names: Thomas L.
    name-particle: ter
  - family-names: Wezel
    given-names: Annemarie P.
    name-particle: van
  - family-names: Voogt
    given-names: Pim
    name-particle: de
  - family-names: Schymanski
    given-names: Emma L.
  journal: Journal of Cheminformatics
  year: '2021'
  volume: '13'
  issue: '1'
  url: https://doi.org/10.1186/s13321-020-00477-w
  doi: 10.1186/s13321-020-00477-w
repository: https://rickhelmus.r-universe.dev
repository-code: https://github.com/rickhelmus/patRoon
commit: 933849be4e5b2674649c4850e2c941946403da69
url: https://github.com/rickhelmus/patRoon
contact:
- family-names: Helmus
  given-names: Rick
  email: r.helmus@uva.nl
  orcid: https://orcid.org/0000-0001-9401-3133
references:
- type: article
  title: 'patRoon 2.0: Improved non-target analysis workflows including automated
    transformation product screening'
  authors:
  - family-names: Helmus
    given-names: Rick
  - family-names: Velde
    given-names: Bas
    name-particle: van de
  - family-names: Brunner
    given-names: Andrea M.
  - family-names: Laak
    given-names: Thomas L.
    name-particle: ter
  - family-names: Wezel
    given-names: Annemarie P.
    name-particle: van
  - family-names: Schymanski
    given-names: Emma L.
  journal: Journal of Open Source Software
  publisher:
    name: The Open Journal
  year: '2022'
  volume: '7'
  issue: '71'
  url: https://doi.org/10.21105/joss.04029
  doi: 10.21105/joss.04029
  start: '4029'