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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 "msPurity" in publications use:'
type: software
license: GPL-3.0-only
title: 'msPurity: Automated Evaluation of Precursor Ion Purity for Mass Spectrometry
  Based Fragmentation in Metabolomics'
version: 1.31.1
doi: 10.1021/acs.analchem.6b04358
abstract: 'msPurity R package was developed to: 1) Assess the spectral quality of
  fragmentation spectra by evaluating the "precursor ion purity". 2) Process fragmentation
  spectra. 3) Perform spectral matching. What is precursor ion purity? -What we call
  "Precursor ion purity" is a measure of the contribution of a selected precursor
  peak in an isolation window used for fragmentation. The simple calculation involves
  dividing the intensity of the selected precursor peak by the total intensity of
  the isolation window. When assessing MS/MS spectra this calculation is done before
  and after the MS/MS scan of interest and the purity is interpolated at the recorded
  time of the MS/MS acquisition. Additionally, isotopic peaks can be removed, low
  abundance peaks are removed that are thought to have limited contribution to the
  resulting MS/MS spectra and the isolation efficiency of the mass spectrometer can
  be used to normalise the intensities used for the calculation.'
authors:
- family-names: Lawson
  given-names: Thomas N.
  email: thomas.nigel.lawson@gmail.com
  orcid: https://orcid.org/0000-0002-5915-7980
preferred-citation:
  type: article
  title: 'msPurity: Automated Evaluation of Precursor Ion Purity for Mass Spectrometry-Based
    Fragmentation in Metabolomics.'
  authors:
  - name: Lawson
  - family-names: Nigel
    given-names: Thomas
  - name: Weber
  - family-names: M.
    given-names: Ralf J.
  - name: Jones
  - family-names: R.
    given-names: Martin
  - name: Chetwynd
  - family-names: J.
    given-names: Andrew
  - family-names: Blanco
    given-names: Rodriguez
  - family-names: Alejandro
    given-names: Giovanny
  - family-names: Guida
    given-names: Di
  - name: Riccardo
  - name: Viant
  - family-names: R.
    given-names: Mark
  - name: Dunn
  - family-names: B
    given-names: Warwick
  journal: Analytical Chemistry
  year: '2017'
  volume: '89'
  doi: 10.1021/acs.analchem.6b04358
  start: '2432'
  end: '2439'
repository: https://bioc.r-universe.dev
repository-code: https://github.com/computational-metabolomics/msPurity/issues/new
url: https://github.com/computational-metabolomics/msPurity/
date-released: '2024-05-09'
contact:
- family-names: Lawson
  given-names: Thomas N.
  email: thomas.nigel.lawson@gmail.com
  orcid: https://orcid.org/0000-0002-5915-7980