Metadata in the Collaboratory for Multi-Scale Chemical Science

Carmen Pancerella, John Hewson, Wendy Koegler, David Leahy, Michael Lee, Larry Rahn, Christine Yang, James D. Myers, Brett Didier, Renata McCoy, Karen Schuchardt, Eric Stephan, Theresa Windus, Kaizar Amin, Sandra Bittner, Carina Lansing, Michael Minkoff, Sandeep Nijsure, Gregor von Laszewski, Reinhardt Pinzon, Branko Ruscic, Al Wagner, Baoshan Wang, William Pitz, Yen-Ling Ho, David Montoya, Lili Xu, Thomas C. Allison, William H. Green, Jr., Michael Frenklach

Abstract


The goal of the Collaboratory for the Multi-scale Chemical Sciences (CMCS) [1] is to develop an informatics-based approach to synthesizing multi-scale chemistry information to create knowledge in the chemical sciences. CMCS is using a portal and metadata-aware content store as a base for building a system to support inter-domain knowledge exchange in chemical science. Key aspects of the system include configurable metadata extraction and translation, a core schema for scientific pedigree, and a suite of tools for managing data and metadata and visualizing pedigree relationships between data entries. CMCS metadata is represented using Dublin Core with metadata extensions that are useful to both the chemical science community and the science community in general. CMCS is working with several chemistry groups who are using the system to collaboratively assemble and analyze existing data to derive new chemical knowledge. In this paper we discuss the project’s metadata-related requirements, the relevant software infrastructure, core metadata schema, and tools that use the metadata to enhance science.

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