Collaborative Research: Cyberinfrastructure and Research Facilities: Process Informatics for Chemical Reaction Systems

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Michael Frenklach and Andrew Packard of the University of California at Berkeley, Craig Bowman of Stanford University, and William Green and Gregory McRae of the Massachusetts Institute of Technology are supported by the NSF Divisions of Chemistry and Shared Cyberinfrastructure, under the Cyberinfrastructure and Research Facilities Program. This collaborative project will develop tools and cyberinfrastructure to curate chemical kinetics data, including file management, database mining, and data visualization, as well as tools to assess and assure the mutual scientific consistency of the data. The initial focus on gas-phase chemistry will serve as an example for other communities in catalysis, liquid-phase processes, and biochemistry.The principal goal of this award is a proof-of-concept demonstration that collaborative data analysis and decision making will create qualitatively new advances in chemical sciences and in the practice of chemical kinetics. Outcomes of this project include this collaboratory for scientific knowledge management, publicly available software, and classroom modules for graduate and undergradute students.