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

宾夕法尼亚州立大学的Karl Mueller、Barbara Garrison、C. L. Giles和Prasenjit Mitra由美国国家科学基金会化学和共享网络基础设施部门在网络基础设施和研究设施项目下提供支持。这个项目代表了一种跨空间和时间尺度连接环境化学动力学信息的多学科方法。主要目标是整合从分子到场尺度系统的实验、分析和模拟结果，以近似控制污染物命运和运输的复杂相互作用。环境动力学分析中心和美国国家科学基金会支持的环境分子科学研究所将建立一个联邦数据库，以改善不同学科和不同规模的科学家之间的交流。一个易于查询的智能数据库可以为不同的用户群体提供对关键相关数据的访问，使这些用户能够实现更高层次的科学目标，即验证结果和产生新的科学问题。在本项目中，一个由化学家和信息技术专家组成的团队将设计一个可供随时访问和使用的数据库，实现数据的自动上传和收集，设计并构建一个搜索引擎和数字图书馆，用于主动获取数据和信息，创建一个实验界面，开发一个智能用户界面。

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.