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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

DOI: 10.23106/dcmi.952107403

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. Proceedings of the International Conference on Dublin Core and Metadata Applications, 2003. https://doi.org/10.23106/dcmi.952107403
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Issue

DC-2003--Seattle Proceedings
Location:
Seattle, Washington, USA
Dates:
September 28 - October 2, 2003
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