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Abstract

Predictive modeling of chemical reaction systems is facilitated through development of an automated data-centric infrastructure, Process Informatics Model (PrIMe). Modeling and analysis tools were built to bridge the PrIMe Data infrastructure with DataCollaboration, a framework designed to make inferences from experimental observations in the context of an underlying model. The developed tools were integrated with the PrIMe Workflow Application, allowing users to create and run drag-and-drop applications on the fly. Organizing the data, linking the data to scientific methods, and automating the analysis offer new venues of scientific inquiry, such as evaluating the consistency of heterogeneous data records, making uncertainty-quantified predictions, quantifying the contribution of newly obtained or even hypothetical data to the question of interest, or testing similar “what–if” scenarios. The developed system is demonstrated for the chemical kinetics of hydrogen combustion. © 2011 Wiley Periodicals, Inc. Int J Chem Kinet 44: 101–116, 2012