Lisec J, Carsten J (2024). InterpretMSSpectrum: Interpreting High Resolution Mass Spectra. R package version 1.4.5, https://CRAN.R-project.org/package=InterpretMSSpectrum.

Jaeger C, Hoffmann F, Schmitt CA, Lisec J (2016). “Automated Annotation and Evaluation of In-Source Mass Spectra in GC/Atmospheric Pressure Chemical Ionization-MS-Based Metabolomics.” Analytical Chemistry, 88, 9386–9390. doi:10.1021/acs.analchem.6b02743.

Jaeger C, Méret M, Schmitt CA, Lisec J (2017). “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.” Rapid Commun Mass Spectrom, 31, 1261–1266. doi:10.1002/rcm.7905.

This free open-source software implements academic research by the authors and co-workers. If you use it, please support the project by citing the appropriate journal article.

Corresponding BibTeX entries:

  @Manual{,
    title = {InterpretMSSpectrum: Interpreting High Resolution Mass
      Spectra},
    author = {Jan Lisec and Jaeger Carsten},
    year = {2024},
    note = {R package version 1.4.5},
    url = {https://CRAN.R-project.org/package=InterpretMSSpectrum},
  }

  @Article{,
    title = {Automated Annotation and Evaluation of In-Source Mass
      Spectra in GC/Atmospheric Pressure Chemical Ionization-MS-Based
      Metabolomics},
    author = {Carsten Jaeger and Friederike Hoffmann and Clemens A.
      Schmitt and Jan Lisec},
    year = {2016},
    journal = {Analytical Chemistry},
    volume = {88},
    issue = {19},
    pages = {9386--9390},
    doi = {10.1021/acs.analchem.6b02743},
  }

  @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},
    author = {Carsten Jaeger and Michaël Méret and Clemens A. Schmitt
      and Jan Lisec},
    year = {2017},
    journal = {Rapid Commun Mass Spectrom},
    volume = {31},
    pages = {1261--1266},
    doi = {10.1002/rcm.7905},
  }