Metadata in the Collaboratory for Multi-Scale Chemical Science

How to Cite

Pancerella, C., Hewson, J., Koegler, W., Leahy, D., Lee, M., Rahn, L., Yang, C., Myers, J. D., Didier, B., McCoy, R., Schuchardt, K., Stephan, E., Windus, T., Amin, K., Bittner, S., Lansing, C., Minkoff, M., Nijsure, S., von Laszewski, G., Pinzon, R., Ruscic, B., Wagner, A., Wang, B., Pitz, W., Ho, Y.-L., Montoya, D., Xu, L., Allison, T. C., Green, Jr., W. H., & Frenklach, M. (2003). Metadata in the Collaboratory for Multi-Scale Chemical Science. International Conference on Dublin Core and Metadata Applications, pp. 121–129. Retrieved from


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.
The copyright for articles is retained by the author(s), with first publication rights granted to DCMI for publication in the electronic and print proceedings. By virtue of their appearance in this open access publication, articles are free to be used with proper attribution for educational and other non-commercial purposes. Other uses may require the permission of the author(s).