To cite the msPurity and msPurityData package in publications use:

Lawson, Thomas Nigel and Weber, Ralf J. M. and Jones, Martin R. and Chetwynd, Andrew J. and Rodriguez Blanco, Giovanny Alejandro and Di Guida, Riccardo and Viant, Mark R. and Dunn, Warwick B: msPurity: Automated Evaluation of Precursor Ion Purity for Mass Spectrometry-Based Fragmentation in Metabolomics. Analytical Chemistry, 89:2432--439 (2017)

Corresponding BibTeX entry:

  @Article{,
    author = {{Lawson} and Thomas Nigel and {Weber} and Ralf J. M. and
      {Jones} and Martin R. and {Chetwynd} and Andrew J. and Rodriguez
      Blanco and Giovanny Alejandro and Di Guida and {Riccardo} and
      {Viant} and Mark R. and {Dunn} and Warwick B},
    title = {msPurity: Automated Evaluation of Precursor Ion Purity for
      Mass Spectrometry-Based Fragmentation in Metabolomics.},
    journal = {Analytical Chemistry},
    year = {2017},
    volume = {89},
    pages = {2432--2439},
    doi = {10.1021/acs.analchem.6b04358},
  }