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Title: Metadata in the Collaboratory for Multi-Scale Chemical Science

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

Authors:
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Publication Date:
Research Org.:
Pacific Northwest National Lab. (PNNL), Richland, WA (United States)
Sponsoring Org.:
USDOE
OSTI Identifier:
985612
Report Number(s):
PNNL-SA-39194
KJ0102000; TRN: US201016%%1997
DOE Contract Number:
AC05-76RL01830
Resource Type:
Conference
Resource Relation:
Conference: DC-2003: Proceedings of the 2003 International Conference on Dublin Core and Metadata Applications: Supporting Communities of Discourse and Practice - Metadata Research & Applications, Article No. 13
Country of Publication:
United States
Language:
English
Subject:
97 MATHEMATICAL METHODS AND COMPUTING; CHEMISTRY; COORDINATED RESEARCH PROGRAMS; INFORMATION DISSEMINATION; INFORMATION SYSTEMS; chemistry, metadata, knowledge management, collaboratory, Dublin Core, WebDAV.

Citation Formats

Pancerella, Carmen M., Hewson, John, Koegler, Wendy S., Leahy, David, Lee, Michael, Rahn, Larry, Yang, Christine, Myers, James D., Didier, Brett T., McCoy, Renata, Schuchardt, Karen L., Stephan, Eric G., Windus, Theresa L., Amin, Kaizer, Bittner, Sandra, Lansing, Carina S., Minkoff, Michael, Nijsure, Sandeep, von Laszewski, Gregor, Pinzon, Reinhardt, Ruscic, Branko, Wagner, Albert F., Wang, Baoshan, Pitz, William, Ho, Yen-Ling, Montoya, David W., Xu, Lili, Allison, Thomas C., Green, William H., and Frenklach, Michael. Metadata in the Collaboratory for Multi-Scale Chemical Science. United States: N. p., 2003. Web.
Pancerella, Carmen M., Hewson, John, Koegler, Wendy S., Leahy, David, Lee, Michael, Rahn, Larry, Yang, Christine, Myers, James D., Didier, Brett T., McCoy, Renata, Schuchardt, Karen L., Stephan, Eric G., Windus, Theresa L., Amin, Kaizer, Bittner, Sandra, Lansing, Carina S., Minkoff, Michael, Nijsure, Sandeep, von Laszewski, Gregor, Pinzon, Reinhardt, Ruscic, Branko, Wagner, Albert F., Wang, Baoshan, Pitz, William, Ho, Yen-Ling, Montoya, David W., Xu, Lili, Allison, Thomas C., Green, William H., & Frenklach, Michael. Metadata in the Collaboratory for Multi-Scale Chemical Science. United States.
Pancerella, Carmen M., Hewson, John, Koegler, Wendy S., Leahy, David, Lee, Michael, Rahn, Larry, Yang, Christine, Myers, James D., Didier, Brett T., McCoy, Renata, Schuchardt, Karen L., Stephan, Eric G., Windus, Theresa L., Amin, Kaizer, Bittner, Sandra, Lansing, Carina S., Minkoff, Michael, Nijsure, Sandeep, von Laszewski, Gregor, Pinzon, Reinhardt, Ruscic, Branko, Wagner, Albert F., Wang, Baoshan, Pitz, William, Ho, Yen-Ling, Montoya, David W., Xu, Lili, Allison, Thomas C., Green, William H., and Frenklach, Michael. 2003. "Metadata in the Collaboratory for Multi-Scale Chemical Science". United States. doi:.
@article{osti_985612,
title = {Metadata in the Collaboratory for Multi-Scale Chemical Science},
author = {Pancerella, Carmen M. and Hewson, John and Koegler, Wendy S. and Leahy, David and Lee, Michael and Rahn, Larry and Yang, Christine and Myers, James D. and Didier, Brett T. and McCoy, Renata and Schuchardt, Karen L. and Stephan, Eric G. and Windus, Theresa L. and Amin, Kaizer and Bittner, Sandra and Lansing, Carina S. and Minkoff, Michael and Nijsure, Sandeep and von Laszewski, Gregor and Pinzon, Reinhardt and Ruscic, Branko and Wagner, Albert F. and Wang, Baoshan and Pitz, William and Ho, Yen-Ling and Montoya, David W. and Xu, Lili and Allison, Thomas C. and Green, William H. and Frenklach, Michael},
abstractNote = {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},
doi = {},
journal = {},
number = ,
volume = ,
place = {United States},
year = 2003,
month =
}

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  • The Collaboratory for the Multi-scale Chemical Sciences (CMCS) is a research project involving chemical science researchers and computer scientists from multiple DOE laboratories, other government laboratories and academic institutions in the development of an informatics-based approach to synthesizing multi-scale information to create knowledge in the chemical sciences.\
  • Advancing the performance of Light Water Reactors, Advanced Nuclear Fuel Cycles, and Advanced Reactors, such as the Next Generation Nuclear Power Plants, requires enhancing our fundamental understanding of fuel and materials behavior under irradiation. The capability to accurately model the nuclear fuel systems to develop predictive tools is critical. Not only are fabrication and performance models needed to understand specific aspects of the nuclear fuel, fully coupled fuel simulation codes are required to achieve licensing of specific nuclear fuel designs for operation. The backbone of these codes, models, and simulations is a fundamental understanding and predictive capability for simulating themore » phase and microstructural behavior of the nuclear fuel system materials and matrices. In this paper we review the current status of the advanced modeling and simulation of nuclear reactor cladding, with emphasis on what is available and what is to be developed in each scale of the project, how we propose to pass information from one scale to the next, and what experimental information is required for benchmarking and advancing the modeling at each scale level.« less
  • A Collaboratory is a meta-laboratory that spans multiple geographical areas with collaborators interacting via electronic means. Collaboratories are designed to enable close ties between scientists in a given research area, promote collaborations involving scientists in diverse areas, accelerate the development and dissemination of basic knowledge, and minimize the time-lag between discovery and application. PNL is developing the concept of an Environmental and Molecular Sciences Collaboratory (EMSC) as a natural evolution of the EMSL project. The goal of the EMSC is to increase the efficiency of research and reduce the time required to implement new environmental remediation and preservation technologies. Themore » EMSC will leverage the resources (intellectual and physical) of the EMSL by making them more accessible to remote collaborators as well as by making the resources of remote sites available to local researchers. It will provide a common set of computer hardware and software tools to support remote collaboration, a key step in establishing a collaborative culture for scientists in the theoretical, computational, and experimental molecular sciences across the nation. In short, the EMSC will establish and support an `electronic community of scientists researching and developing innovative environmental preservation and restoration technologies.« less
  • This document provides details of the contributions made by NIST to the Collaboratory for Multiscale Chemical Science (CMCS) project. In particular, efforts related to the provision of data (and software in support of that data) relevant to the combustion pilot project are described.
  • The Collaboratory for Multi-scale Chemical Science (CMCS) is developing a powerful informatics-based approach to synthesizing multi-scale information to support a systems-based research approach and is applying it in support of combustion research. An open source multi-scale informatics toolkit is being developed that addresses a number of issues core to the emerging concept of knowledge grids including provenance tracking and lightweight federation of data and application resources into cross-scale information flows. The CMCS portal is currently in use by a number of high-profile pilot groups and is playing a significant role in enabling their efforts to improve and extend community maintainedmore » chemical reference information.« less