Cyberinfrastructure and Research Facilities: Developing Collaboratory Tools to Facilitate Multi-Disciplinary, Multi-Scale Research in Environmental Molecular Sciences

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Karl Mueller, Barbara Garrison, C. L. Giles, and Prasenjit Mitra of Pennsylvania State University are supported by the NSF Divisions of Chemistry and Shared Cyberinfrastructure, under the Cyberinfrastructure and Research Facilities Program. This project represents a multidisciplinary approach to linking kinetic information in environmental chemistry across spatial and temporal scales. The main goal is to integrate experimental, analytical, and simulation results performed on systems from molecular to field scales in order to approximate the complex interactions controlling the fate and transport of contaminants. A federated database will be developed at the Center for Environmental Kinetics Analysis, and NSF-supported Environmental Molecular Science Institute, to improve communication among scientists working in various disciplines and at vastly different scales.An easily queried, intelligent database can provide access to critically relevant data for a diverse community of users, enabling these users to achieve higher order scientific goals, namely, validation of results and generation of new scientific questions. In this project, a team of chemists and experts in information technology will design such a database for ready access and use, automate the uploading and collection of data, design and build a search engine and digital library for active data and information acquisition, create an interface for conducting experiments, and develop an intelligent user interface.