(523f) Virtual Kinetics Laboratory for Model-Based Discrimination of Reaction Mechanisms

One of the challenges in chemical kinetics analysis is to be able to select the best possible mechanism among several alternatives. Organic chemists rely on their knowledge of functional groups and utilizing simple Lewis structure models to propose a number of alternative mechanisms. During experiments, the existence of a particular chemical species, or lack thereof, is often taken as proof of one mechanism over another. However, it is often the case that the same species might be generated by several pathways. In that case the relative amounts of such species might provide some clues, but this points to the need of a more quantitative method for discerning between alternatives.  The Virtual Kinetics Laboratory (VKL) provides a framework for the automated generation of rate laws, based on proposed mechanism alternatives, and the subsequent automated formulation of the mathematical equations encoding these rate laws. From these, simulations can be done which can aid in identifying the best set of experiments that would yield data that can be used to discriminate between alternative mechanisms, via a model-based experimental design approach.  Once the experimental data is collected, VKL can then be used to do parameter estimation in order to derive the rate constants for the various proposed mechanisms, and then chose the one mechanism that best fits the data, based on model discrimination techniques.