CITATION.cff

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# CITATION file created with {cffr} R package, v0.5.0
# See also: https://docs.ropensci.org/cffr/
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cff-version: 1.2.0
message: 'To cite package "volcalc" in publications, please cite the package and the associated publication (Meredith et al. 2023):'
type: software
license: MIT
title: 'volcalc: Calculate Volatility of Chemical Compounds'
version: 2.1.2.9000
doi: 10.5281/zenodo.8015155
abstract: Use this package to calculate estimated relative volatility index values
  for organic compounds based on functional group contributions. Calculation uses
  the SIMPOL.1 method (Prankow and Asher, 2008) or modified SIMPOL.1 method as in
  Meredith et al. (2023).
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
repository-code: https://github.com/Meredith-Lab/volcalc
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
keywords:
- cheminformatics
- chemometrics
- metabolomics
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