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)

A BibTeX entry for LaTeX users is

  @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},
  }