An integrated set of tools for thermodynamic calculations in compositional biology and geochemistry. Thermodynamic properties are taken from a database for minerals and inorganic and organic aqueous species including biomolecules, or from amino acid group additivity for proteins. High-temperature properties are calculated using the revised Helgeson-Kirkham-Flowers equations of state for aqueous species. Functions are provided to define a system using basis species, automatically balance reactions, calculate the chemical affinities of reactions for selected species, and plot the results on potential diagrams or equilibrium activity diagrams. Experimental features are available to calculate activity coefficients for aqueous species or for multidimensional optimization of thermodynamic variables using an objective function.
| Version: | 1.1.0 |
| Depends: | R (≥ 3.1.0) |
| Imports: | grDevices, graphics, stats, utils, colorspace |
| Suggests: | limSolve, testthat, knitr, rmarkdown, tufte, RSVGTipsDevice |
| Published: | 2017-05-04 |
| Author: | Jeffrey Dick |
| Maintainer: | Jeffrey Dick <j3ffdick at gmail.com> |
| License: | GPL-2 | GPL-3 [expanded from: GPL (≥ 2)] |
| URL: | http://www.chnosz.net/, http://chnosz.r-forge.r-project.org/ |
| NeedsCompilation: | yes |
| Citation: | CHNOSZ citation info |
| Materials: | NEWS |
| In views: | ChemPhys |
| CRAN checks: | CHNOSZ results |
| Reference manual: | CHNOSZ.pdf |
| Vignettes: |
An Introduction to CHNOSZ Regressing thermodynamic data Thermodynamic data in CHNOSZ Equilibrium in CHNOSZ Hot-spring proteins in CHNOSZ Winding journey down (in Gibbs energy) |
| Package source: | CHNOSZ_1.1.0.tar.gz |
| Windows binaries: | r-devel: CHNOSZ_1.1.0.zip, r-release: CHNOSZ_1.1.0.zip, r-oldrel: CHNOSZ_1.1.0.zip |
| OS X El Capitan binaries: | r-release: CHNOSZ_1.1.0.tgz |
| OS X Mavericks binaries: | r-oldrel: CHNOSZ_1.1.0.tgz |
| Old sources: | CHNOSZ archive |
| Reverse imports: | canprot, ecipex |
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