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}, }