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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 "volcalc" in publications use:'
type: software
license: MIT
title: 'volcalc: Calculate Volatility of Chemical Compounds'
version: 2.1.2.9000
doi: 10.5281/zenodo.8015155
identifiers:
- type: doi
  value: 10.32614/CRAN.package.volcalc
- type: url
  value: https://cct-datascience.r-universe.dev/volcalc
abstract: Calculate estimated relative volatility index values for organic compounds
  based on functional group contributions. Calculation uses the SIMPOL.1 method in
  Prankow and Asher (2008) <https://doi.org/10.5194/acp-8-2773-2008> or modified SIMPOL.1
  method as in Meredith et al. (2023) <https://doi.org/10.5194/acp-8-2773-2008>.
authors:
- family-names: Riemer
  given-names: Kristina
  email: kristinariemer@arizona.edu
  orcid: https://orcid.org/0000-0003-3802-3331
- family-names: Scott
  given-names: Eric R.
  orcid: https://orcid.org/0000-0002-7430-7879
- family-names: Meredith
  given-names: Laura K.
  orcid: https://orcid.org/0000-0003-4244-4366
preferred-citation:
  type: manual
  title: 'volcalc: Calculate Volatility of Chemical Compounds'
  authors:
  - family-names: Riemer
    given-names: Kristina
    orcid: https://orcid.org/0000-0003-3802-3331
    email: kristinariemer@arizona.edu
  - family-names: Scott
    given-names: Eric R.
    orcid: https://orcid.org/0000-0002-7430-7879
  - family-names: Meredith
    given-names: Laura K.
    orcid: https://orcid.org/0000-0003-4244-4366
  year: '2023'
  notes: R package version 2.1.2.9000
  doi: 10.5281/zenodo.8015155
repository: https://cct-datascience.r-universe.dev
repository-code: https://github.com/Meredith-Lab/volcalc
commit: 7adcfac6944706f7e177eaf122ea4c8fc71544b6
url: https://meredith-lab.github.io/volcalc/
contact:
- family-names: Riemer
  given-names: Kristina
  email: kristinariemer@arizona.edu
  orcid: https://orcid.org/0000-0003-3802-3331
references:
- type: article
  title: Automating methods for estimating metabolite volatility
  authors:
  - family-names: Meredith
    given-names: LK
  - family-names: Ledford
    given-names: SK
  - family-names: Riemer
    given-names: Kristina
  - family-names: Geffre
    given-names: P
  - family-names: Graves
    given-names: K
  - family-names: Honeker
    given-names: L
  - family-names: LeBauer
    given-names: D
  - family-names: Tfaily
    given-names: M
  - family-names: Krechmer
    given-names: J
  year: '2023'
  doi: 10.3389/fmicb.2023.1267234
  journal: Frontiers in Microbiology