The framework for models of thermodynamic equilibrium systems

Model-framework is a framework for chemical equilibrium models that utilizes a general derivation method capable of generating custom models for complex molecular systems, based on the simple, reversible reactions describing these systems. Some case studies illustrating the framework are described in the prepublished paper with details on the procedure in the accompanying Supplementary Material. The framework is also available from Github.

This documentation serves as overview and reference to the available analysis functions included in the base distribution of the framework.

Contents

• Analysis methods overview
  • Plot system data
  • Plotting concentrations graph
  • Alternative range of initial guess values solver
  • Mean squared error landscape
  • Parameter confidence intervals
  • Parameter sensitivity analysis
  • Plot residuals
  • Automated input outlier detection