# --------------------------------------------
# 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 "CHNOSZ" in publications use:'
type: software
license: GPL-3.0-only
title: 'CHNOSZ: Thermodynamic Calculations and Diagrams for Geochemistry'
version: 2.2.0-45
doi: 10.3389/feart.2019.00180
identifiers:
- type: doi
  value: 10.32614/CRAN.package.CHNOSZ
abstract: An integrated set of tools for thermodynamic calculations in aqueous geochemistry
  and geobiochemistry. Functions are provided for writing balanced reactions to form
  species from user-selected basis species and for calculating the standard molal
  properties of species and reactions, including the standard Gibbs energy and equilibrium
  constant. Calculations of the non-equilibrium chemical affinity and equilibrium
  chemical activity of species can be portrayed on diagrams as a function of temperature,
  pressure, or activity of basis species; in two dimensions, this gives a maximum
  affinity or predominance diagram. The diagrams have formatted chemical formulas
  and axis labels, and water stability limits can be added to Eh-pH, oxygen fugacity-
  temperature, and other diagrams with a redox variable. The package has been developed
  to handle common calculations in aqueous geochemistry, such as solubility due to
  complexation of metal ions, mineral buffers of redox or pH, and changing the basis
  species across a diagram ("mosaic diagrams"). CHNOSZ also implements a group additivity
  algorithm for the standard thermodynamic properties of proteins.
authors:
- family-names: Dick
  given-names: Jeffrey
  email: j3ffdick@gmail.com
  orcid: https://orcid.org/0000-0002-0687-5890
preferred-citation:
  type: article
  title: 'CHNOSZ: Thermodynamic calculations and diagrams for geochemistry'
  authors:
  - family-names: Dick
    given-names: Jeffrey M.
    email: jeff@chnosz.net
  journal: Frontiers in Earth Science
  year: '2019'
  volume: '7'
  doi: 10.3389/feart.2019.00180
  start: '180'
repository: https://jedick.r-universe.dev
repository-code: https://r-forge.r-project.org/projects/chnosz/
commit: 5c5235a350e7e497ac9deb11ced0700996959579
url: https://chnosz.net/
date-released: '2026-06-13'
contact:
- family-names: Dick
  given-names: Jeffrey
  email: j3ffdick@gmail.com
  orcid: https://orcid.org/0000-0002-0687-5890
references:
- type: article
  title: Diagrams with multiple metals in CHNOSZ
  authors:
  - family-names: Dick
    given-names: Jeffrey M.
    email: jeff@chnosz.net
  journal: Applied Computing and Geosciences
  year: '2021'
  volume: '10'
  doi: 10.1016/j.acags.2021.100059
  start: '100059'
- type: article
  title: Calculation of the relative metastabilities of proteins using the CHNOSZ
    software package
  authors:
  - family-names: Dick
    given-names: Jeffrey M.
    email: jmdick@asu.edu
  journal: Geochemical Transactions
  year: '2008'
  volume: '9'
  doi: 10.1186/1467-4866-9-10
  start: '10'