SBIR-STTR Award

A wide range of individuals in health-related professions (e.g., pharmaceutics, medicine, biology, and medical research) frequently have a need to prepare standard aqueous solutions of various buffers, possibly in the presence of metal ions, or to calculate certain solution parameters from other known quantities. These calculations are often rough approximations. A complete model of even relatively simple aqueous buffer solutions may require the use of complicated iterative numerical techniques in order to simultaneously solve dissociation equilibria, complex formation equilibria, and equilibrium with a solid phase. Concurrently, appropriate activity coefficients must be determined.The long-term objective of this project is to develop comprehensive software tools that will enable researchers in health, science, and other fields to formulate and evaluate complicated solution equilibrium models in a timely and precise manner. The software package to be developed will allow users to specify solution properties such as pH, buffer capacity, etc.; the software will then search a database for the appropriate solution reactions and equilibrium constants and calculate specified output.Division of Research Resources (NCRR)

Individuals in many health-related professions frequently have a need to prepare standard solutions of buffers, possibly in the presence of metal ions, or to calculate certain solution parameters from other known quantities. These calculations are often rough approximations, because a complete model of even simple aqueous buffer solutions may require the use of iterative numerical techniques in order to solve dissociation, complex formation, and solid-phase equilibria concurrently with the determination of activity coefficients. For basic science applications, it may be necessary to fit parameters to equilibrium data, to link with a differential equation solver for kinetics simulations, or to calculate solubility isotherms and phase diagrams.This project will develop software tools for these sorts of problems and enable health science researchers to formulate and evaluate complicated solution equilibrium models in a timely and precise manner. The software will allow users to specify solution properties such as pH and buffer capacity; then equilibrium reactions will be automatically retrieved from an internal database, mass balance relationships will be transparently constructed with a built-in equilibrium compiler, and a variety of outputs may be calculated. This software will be designed using rigorous software design and project management techniques.Awardee's statement of the potential commercial applications of the research:The software developed would be useful to a broad range of scientific and technical personnel. Individuals in medical, chemical, biological, and natural sciences would be able to simply and precisely calculate parameters relating to complex aqueous solutions on microcomputers in their own laboratories.

Thesaurus Terms:
Computer Programs (Software), Models, Chemical, Physical Properties, Solutions, Chemistry, Computer Programming National Center for Research Resources (NCRR)