ebank and CombeChem for GGF11

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A Demonstration of Crystallographic EPrints
eBank CombeChem Project Simon Coles, Jeremy
Frey, Michael Hursthouse, Les Carr,David De
Roure Christopher Gutteridge School of
Chemistry School of Electronics and Computer
Science, University of Southampton Monica Duke,
Rachel Heery Liz Lyon UKOLN, University of
Bath, UK
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Acknowledgements

• The e-Bank team
• The Comb-e-Chem team, including
• Luc Moreau
• monica schraefel
• Gareth Hughes
• Hugo Mills
• Graham Smith
• The CoAKTinG team

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The Chemical Knowledge Cycle
and its ramifications for e-Science Or the
other way round
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CombeChem

• The CombeChem project aims to enhance structure
  property correlation and prediction by increasing
  the amount of knowledge about materials via
  synthesis and analysis of large compound
  libraries.
• Automation of the measurement and analysis is
  required in order to do this efficiently and
  reliably while ensuring that wide dissemination
  of the information occurs together with all the
  necessary associated background (raw) data that
  is needed to specify the provenance of the
  material.
• We aim for a complete end-to-end connection
  between the laboratory bench and the intellectual
  chemical knowledge that is published as a result
  of the investigation this necessitates that all
  steps in the process are enhanced by a suitable
  digital environment.

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eBank

• Seeking to build the links between e-research
  data, scholarly communication and other on-line
  sources
• Investigating the role of aggregator services in
  linking data-sets from Grid enabled projects to
  open data archives contained in digital
  repositories through to peer-reviewed articles as
  resources in portals
• JISC-funded project led by UKOLN in partnership
  with the Universities of Southampton and
  Manchester

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Comb-e-Chem
Video
Simulation
Properties
Analysis
StructuresDatabase
Diffractometer
X-Raye-Lab
Propertiese-Lab
Grid
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www.smarttea.org
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E-Scientists
collaboration
storage processing
data metadata
Current E-Science Focus Experimentation Virtual
collaborations for large-scale experimentation
analysis
E-Experimentation
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E-Scientists
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Experimentation Analysis Cycle
E-Experimentation
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2
Publication Preservation Cycle
E-Scientists
E-Experimentation
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Research Cycleaccess impact
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Digital Library
E-Scientists
E-Scientists
E-Experimentation
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Undergraduate Students
Digital Library
Graduate Students
E-Scientists
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Learning Cycletraining and developing tomorrows
e-scientists
E-Scientists
E-Experimentation
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Undergraduate Students
Digital Library
Graduate Students
E-Scientists
E-Scientists
E-Scientists
Grid
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E-Experimentation
Entire E-Science CycleEncompassing
experimentation, analysis, publication, research,
learning
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The need for e-Prints
100s of structures
How do we disseminate?
National Crystallography Service
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The need for xtl-Prints
Combechem
DATA
PUBLICATION
DISSEMINATION
Combichem
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Crystallographic e-Prints
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Crystallographic e-Prints
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EPrints Metadata Schema
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EBank Concept Schema
Core bibliographic data from EPrints is made
available for harvesting by data aggregation
services for global dissemination.
Collaboration with L. Lyons, R.Hearey, M. Duke
M.Day. UKOLN, University of Bath
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Crystallographic e-Prints
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Direct access to data

• DERIVED DATA

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Direct access to data

• RAW DATA

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EPrints Metadata Data Quality Indicators
Find me EPrints structures that
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Core Bibliographic Chemical Data
Find me Chemistry By From
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Outcomes to date

• Devised schema for the crystallographic
  experiment, details crystallographic metadata
  items, built on a generic schema for scientific
  experiments
• Metadata items are seamlessly extracted during
  the deposition of data in a Crystallographic
  EPrint, and indexed for searching at the local
  archive level
• Top level document includes Dublin Core
  bibliographic and chemical identifier metadata
  elements in an Open Archives Initiative Protocol
  for Metadata Harvesting (OAI-PMH) compliant form
• Output from a crystallographic experiment is
  disseminated for aggregator services and
  researchers to add value

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Chain ReAKTinG
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Closing Remarks

• Moving towards a complete digital record, useful
  for anticipated re-use but also unanticipated
  reuse
• Holistic view of scholarly publishing in
  e-Science the process of handling debate,
  conflict, annotation
• Simplicity of vision does not imply simplicity of
  implementation!
• Challenges in deployment of Semantic Grid
  technologies
• Challenges in shifting culture
• Also an exercise in combining projects using
  Semantic Grid