# --------------------------------------------
# CITATION file created with {cffr} R package
# See also: https://docs.ropensci.org/cffr/
# --------------------------------------------
 
cff-version: 1.2.0
message: 'To cite package "Rdisop" in publications use:'
type: software
license: GPL-2.0-only
title: 'Rdisop: Decomposition of Isotopic Patterns'
version: 1.72.0
doi: 10.1093/bioinformatics/btn603
identifiers:
- type: doi
  value: 10.32614/CRAN.package.Rdisop
abstract: In high resolution mass spectrometry (HR-MS), the measured masses can be
  decomposed into potential element combinations (chemical sum formulas). Where additional
  mass/intensity information of respective isotopic peaks is available, decomposition
  can take this information into account to better rank the potential candidate sum
  formulas. To compare measured mass/intensity information with the theoretical distribution
  of candidate sum formulas, the latter needs to be calculated. This package implements
  fast algorithms to address both tasks, the calculation of isotopic distributions
  for arbitrary sum formulas (assuming a HR-MS resolution of roughly 30,000), and
  the ranked list of sum formulas fitting an observed peak or isotopic peak set.
authors:
- family-names: Pervukhin
  given-names: Anton
  email: apervukh@minet.uni-jena.de
- family-names: Neumann
  given-names: Steffen
  email: sneumann@ipb-halle.de
  orcid: https://orcid.org/0000-0002-7899-7192
preferred-citation:
  type: article
  title: 'SIRIUS: Decomposing isotope patterns for metabolite identification'
  authors:
  - family-names: B"ocker
    given-names: Sebastian
  - family-names: Letzel
    given-names: Matthias
  - family-names: Lipt'ak
    given-names: Zsuzsanna
  - family-names: Pervukhin
    given-names: Anton
    email: apervukh@minet.uni-jena.de
  journal: Bioinformatics
  year: '2009'
  volume: '25'
  issue: '2'
  doi: 10.1093/bioinformatics/btn603
  start: '218'
  end: '224'
repository: https://bioc-release.r-universe.dev
repository-code: https://github.com/sneumann/Rdisop/issues/new
commit: 58d3c5423b570f983d8e64fbe0563df2c15c6d41
url: https://github.com/sneumann/Rdisop
date-released: '2026-02-23'
contact:
- family-names: Neumann
  given-names: Steffen
  email: sneumann@ipb-halle.de
  orcid: https://orcid.org/0000-0002-7899-7192
references:
- type: article
  title: DECOMP---from interpreting Mass Spectrometry peaks to solving the Money Changing
    Problem
  authors:
  - family-names: B"ocker
    given-names: Sebastian
  - family-names: Lipt'ak
    given-names: Zsuzsanna
  - family-names: Martin
    given-names: Marcel
  - family-names: Pervukhin
    given-names: Anton
  - family-names: Sudek
    given-names: Henner
  journal: Bioinformatics
  year: '2008'
  volume: '24'
  issue: '4'
  doi: 10.1093/bioinformatics/btm631
  start: '591'
  end: '593'
- type: conference-paper
  title: Decomposing metabolomic isotope patterns
  authors:
  - family-names: B"ocker
    given-names: Sebastian
  - family-names: Letzel
    given-names: Matthias
  - family-names: Lipt'ak
    given-names: Zsuzsanna
  - family-names: Pervukhin
    given-names: Anton
  collection-title: Proc. of Workshop on Algorithms in Bioinformatics (WABI 2006)
  collection-type: proceedings
  publisher:
    name: Springer, Berlin
  year: '2006'
  volume: '4175'
  start: '12'
  end: '23'
  conference:
    name: Proc. of Workshop on Algorithms in Bioinformatics (WABI 2006)
- type: article
  title: A fast and simple algorithm for the Money Changing Problem.
  authors:
  - family-names: B"ocker
    given-names: Sebastian
  - family-names: Lipt'ak
    given-names: Zsuzsanna
  journal: Algorithmica
  year: '2007'
  volume: '48'
  issue: '4'
  doi: 10.1007/s00453-007-0162-8
  start: 413-432