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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 "InterpretMSSpectrum" in publications use:'
type: software
license: GPL-3.0-only
title: 'InterpretMSSpectrum: Interpreting High Resolution Mass Spectra'
version: 1.5.3
identifiers:
- type: doi
  value: 10.32614/CRAN.package.InterpretMSSpectrum
abstract: High resolution mass spectrometry yields often large data sets of spectra
  from compounds which are not present in available libraries. These spectra need
  to be annotated and interpreted. 'InterpretMSSpectrum' provides a set of functions
  to perform such tasks for Electrospray-Ionization and Atmospheric-Pressure-Chemical-Ionization
  derived data in positive and negative ionization mode.
authors:
- family-names: Lisec
  given-names: Jan
  email: jan.lisec@bam.de
  orcid: https://orcid.org/0000-0003-1220-2286
- family-names: Carsten
  given-names: Jaeger
  email: carsten.jaeger@bam.de
preferred-citation:
  type: manual
  title: 'InterpretMSSpectrum: Interpreting High Resolution Mass Spectra'
  authors:
  - family-names: Lisec
    given-names: Jan
    email: jan.lisec@bam.de
    orcid: https://orcid.org/0000-0003-1220-2286
  - family-names: Carsten
    given-names: Jaeger
    email: carsten.jaeger@bam.de
  year: '2026'
  notes: R package version 1.5.3
  url: https://github.com/janlisec/InterpretMSSpectrum
repository: https://cran.r-universe.dev
repository-code: https://github.com/janlisec/InterpretMSSpectrum
commit: 2ca83a467ec008e16f361face2b730f754993785
url: https://github.com/janlisec/InterpretMSSpectrum
date-released: '2026-04-10'
contact:
- family-names: Lisec
  given-names: Jan
  email: jan.lisec@bam.de
  orcid: https://orcid.org/0000-0003-1220-2286
references:
- type: article
  title: Automated Annotation and Evaluation of In-Source Mass Spectra in GC/Atmospheric
    Pressure Chemical Ionization-MS-Based Metabolomics
  authors:
  - family-names: Jaeger
    given-names: Carsten
  - family-names: Hoffmann
    given-names: Friederike
  - family-names: Schmitt
    given-names: Clemens A.
  - family-names: Lisec
    given-names: Jan
  year: '2016'
  journal: Analytical Chemistry
  volume: '88'
  issue: '19'
  doi: 10.1021/acs.analchem.6b02743
  start: '9386'
  end: '9390'
- type: article
  title: 'Compound annotation in liquid chromatography/high-resolution mass spectrometry
    based metabolomics: robust adduct ion determination as a prerequisite to structure
    prediction in electrospray ionization mass spectra'
  authors:
  - family-names: Jaeger
    given-names: Carsten
  - family-names: Méret
    given-names: Michaël
  - family-names: Schmitt
    given-names: Clemens A.
  - family-names: Lisec
    given-names: Jan
  year: '2017'
  journal: Rapid Commun Mass Spectrom
  volume: '31'
  doi: 10.1002/rcm.7905
  start: '1261'
  end: '1266'