Systematic methodologies for chemical reaction analysis

This chapter discusses a systematic framework for reasoning and analyzing reaction systems and the available experimental data. Following the experimentation and development of an adequate reaction model, the system also provides tools for simulation and reactor optimization. The framework contains two components: the Knowledge Asset or the Reaction Database and the Analysis Toolkit, which facilitates the analysis of the reaction system.

The Reaction Database includes a rich representation of reaction chemistry and kinetics in a relational database. The Analysis toolkit contains four modules. They include the reaction browser, kinetic estimator, virtual experimenter, and reactor optimizer. This tool has become part of the research lab infrastructure and has resulted in productivity gains in the experimentation.

Reactor optimization has led to improvements in the maximum yields for several processes..