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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 "IPO" in publications use:'
type: software
license: GPL-2.0-or-later
title: 'IPO: Automated Optimization of XCMS Data Processing parameters'
version: 1.31.0
identifiers:
- type: doi
  value: 10.32614/CRAN.package.IPO
abstract: The outcome of XCMS data processing strongly depends on the parameter settings.
  IPO (`Isotopologue Parameter Optimization`) is a parameter optimization tool that
  is applicable for different kinds of samples and liquid chromatography coupled to
  high resolution mass spectrometry devices, fast and free of labeling steps. IPO
  uses natural, stable 13C isotopes to calculate a peak picking score. Retention time
  correction is optimized by minimizing the relative retention time differences within
  features and grouping parameters are optimized by maximizing the number of features
  showing exactly one peak from each injection of a pooled sample. The different parameter
  settings are achieved by design of experiment. The resulting scores are evaluated
  using response surface models.
authors:
- family-names: Lieb
  given-names: Thomas
  email: thomas.r.lieb@gmail.com
- family-names: Libiseller
  given-names: Gunnar
  email: Gunnar.Libiseller@joanneum.at
- family-names: Magnes
  given-names: Christoph
  email: christoph.magnes@joanneum.at
preferred-citation:
  type: article
  title: 'IPO: a tool for automated optimization of XCMS parameters'
  authors:
  - family-names: Libiseller
    given-names: Gunnar
    email: Gunnar.Libiseller@joanneum.at
  - family-names: Dvorzak
    given-names: Michaela
  - family-names: Kleb
    given-names: Ulrike
  - family-names: Gander
    given-names: Edgar
  - family-names: Eisenberg
    given-names: Tobias
  - family-names: Madeo
    given-names: Frank
  - family-names: Neumann
    given-names: Steffen
  - family-names: Trausinger
    given-names: Gert
  - family-names: Sinner
    given-names: Frank
  - family-names: Pieber
    given-names: Thomas
  - family-names: Magnes
    given-names: Christoph
    email: christoph.magnes@joanneum.at
  journal: BMC Bioinformatics
  year: (2015)
  volume: '16'
  start: '118'
repository: https://bioc.r-universe.dev
repository-code: https://github.com/rietho/IPO/issues/new
commit: 8fdc697d69ffca5d2dcaa070a5d00b60bcd60cf6
url: https://github.com/rietho/IPO
date-released: '2022-08-14'
contact:
- family-names: Lieb
  given-names: Thomas
  email: thomas.r.lieb@gmail.com