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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
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Wikidata ID: Q68281132
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.

Author information

Carmen Pancerella
Sandia National Laboratories, USA,
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John Hewson
Sandia National Laboratories, USA,
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Wendy Koegler
Sandia National Laboratories, USA,
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David Leahy
Sandia National Laboratories, USA,
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Michael Lee
Sandia National Laboratories, USA,
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Larry Rahn
Sandia National Laboratories, USA,
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Christine Yang
Sandia National Laboratories, USA,
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James D. Myers
Pacific Northwest National Laboratory, USA,
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Brett Didier
Pacific Northwest National Laboratory, USA,
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Renata McCoy
Pacific Northwest National Laboratory, USA,
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Karen Schuchardt
Pacific Northwest National Laboratory, USA,
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Eric Stephan
Pacific Northwest National Laboratory, USA,
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Theresa Windus
Pacific Northwest National Laboratory, USA,
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Kaizar Amin
Argonne National Laboratory, USA,
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Sandra Bittner
Argonne National Laboratory, USA,
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Carina Lansing
Argonne National Laboratory, USA,
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Michael Minkoff
Argonne National Laboratory, USA,
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Sandeep Nijsure
Argonne National Laboratory, USA,
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Gregor von Laszewski
Argonne National Laboratory, USA,
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Reinhardt Pinzon
Argonne National Laboratory, USA,
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Branko Ruscic
Argonne National Laboratory, USA,
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Al Wagner
Argonne National Laboratory, USA,
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Baoshan Wang
Argonne National Laboratory, USA,
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William Pitz
Lawrence Livermore National Laboratory, USA,
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Yen-Ling Ho
Los Alamos National Laboratory, USA,
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David Montoya
Los Alamos National Laboratory, USA,
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Lili Xu
Los Alamos National Laboratory, USA,
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Thomas C. Allison
NIST, USA,
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William H. Green, Jr.
NIST, USA,
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Michael Frenklach
University of California, USA,
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Cite this article

Pancerella, C., Hewson, J., Koegler, W., Leahy, D., Lee, M., Rahn, L., Yang, C., Myers, J., Didier, B., McCoy, R., Schuchardt, K., Stephan, E., Windus, T., Amin, K., Bittner, S., Lansing, C., Minkoff, M., Nijsure, S., von Laszewski, G., … Frenklach, M. (2003). Metadata in the Collaboratory for Multi-Scale Chemical Science. International Conference on Dublin Core and Metadata Applications, 2003. https://doi.org/10.23106/dcmi.952107403

DOI : 10.23106/dcmi.952107403

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