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# CITATION.cff 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 "pmd" in publications use:'
type: software
license: GPL-2.0-only
title: 'pmd: Paired Mass Distance Analysis for GC/LC-MS Based Non-Targeted Analysis
  and Reactomics Analysis'
version: 0.3.0
doi: 10.1016/j.aca.2018.10.062
identifiers:
- type: doi
  value: 10.32614/CRAN.package.pmd
abstract: Paired mass distance (PMD) analysis proposed in Yu, Olkowicz and Pawliszyn
  (2018) <https://doi.org/10.1016/j.aca.2018.10.062> and PMD based reactomics analysis
  proposed in Yu and Petrick (2020) <https://doi.org/10.1038/s42004-020-00403-z> for
  gas/liquid chromatography–mass spectrometry (GC/LC-MS) based non-targeted analysis.
  PMD analysis including GlobalStd algorithm and structure/reaction directed analysis.
  GlobalStd algorithm could found independent peaks in m/z-retention time profiles
  based on retention time hierarchical cluster analysis and frequency analysis of
  paired mass distances within retention time groups. Structure directed analysis
  could be used to find potential relationship among those independent peaks in different
  retention time groups based on frequency of paired mass distances. Reactomics analysis
  could also be performed to build PMD network, assign sources and make biomarker
  reaction discovery. GUIs for PMD analysis is also included as 'shiny' applications.
authors:
- family-names: YU
  given-names: Miao
  email: yufreecas@gmail.com
  orcid: https://orcid.org/0000-0002-2804-6014
preferred-citation:
  type: article
  title: Structure/reaction directed analysis for LC-MS based untargeted analysis
  authors:
  - family-names: Yu
    given-names: Miao
    email: yufreecas@gmail.com
    orcid: https://orcid.org/0000-0002-2804-6014
  - family-names: Olkowicz
    given-names: Mariola
  - family-names: Pawliszyn
    given-names: Janusz
  journal: Analytica Chimica Acta
  year: '2019'
  volume: '1050'
  doi: 10.1016/j.aca.2018.10.062
  start: 16-24
repository: https://ymgroup.r-universe.dev
repository-code: https://github.com/yufree/pmd
commit: 5a29a96d12fce9e9f05e26ae8f1b5e4357012924
url: https://yufree.github.io/pmd/
date-released: '2026-10-07'
contact:
- family-names: YU
  given-names: Miao
  email: yufreecas@gmail.com
  orcid: https://orcid.org/0000-0002-2804-6014
references:
- type: article
  title: Untargeted high-resolution paired mass distance data mining for retrieving
    general chemical relationships
  authors:
  - family-names: Yu
    given-names: Miao
  - family-names: Petrick
    given-names: Lauren
  journal: Communications Chemistry
  year: '2020'
  volume: '3'
  doi: 10.1038/s42004-020-00403-z
  start: '157'