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

加州大学伯克利分校的迈克尔·弗伦克拉赫和安德鲁·帕卡德，斯坦福大学的克雷格·鲍曼，以及麻省理工学院的威廉·格林和格雷戈里·麦克雷在网络基础设施和研究设施计划下得到了NSF化学和共享网络基础设施部门的支持。这一合作项目将开发工具和网络基础设施来管理化学动力学数据，包括文件管理、数据库挖掘和数据可视化，以及评估和确保数据相互科学一致性的工具。最初对气相化学的关注将作为催化、液相过程和生物化学的其他社区的榜样。该奖项的主要目标是证明概念验证，即协作数据分析和决策将在化学科学和化学动力学实践中创造质的新进展。该项目的成果包括科学知识管理协作室、公开可用的软件以及面向研究生和本科生的课堂模块。

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.