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Open Archives as a Route for Capture, Dissemination and Access to Chemical Data and Information Simon Coles School of Chemistry, University of Southampton, U.K. [email protected]. Data – Information – Knowledge. Experiment. Model. Structure - Property, Prediction. Data Overload!. - PowerPoint PPT Presentation
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eChemInfo2005 © S.J. Coles 2005
Open Archives as a Route for Capture, Dissemination and Access to
Chemical Data and Information
Simon Coles
School of Chemistry,
University of Southampton, U.K.
eChemInfo2005 © S.J. Coles 2005
Data – Information – Knowledge
Experiment
Structure - Property, Prediction
Model
Cl
O
eChemInfo2005 © S.J. Coles 2005
Data Overload!
Cl
Cl
Cl
Cl
Cl
Cl
ClCl Cl
Cl
Cl
ClCl
O
O
O
O
N
N
N
N
N+
O
O
O
N+
O
O
O
15,000,000
1.5,000,000
450,000
eChemInfo2005 © S.J. Coles 2005
Funding Body Mandate
eChemInfo2005 © S.J. Coles 2005
Open Access as the Answer?
eChemInfo2005 © S.J. Coles 2005
Separating Data from Interpretations
Underlying data
Intellect & Interpretation
eChemInfo2005 © S.J. Coles 2005
Crystallography workflow
RAW DATA DERIVED DATA RESULTS DATA
eChemInfo2005 © S.J. Coles 2005
Simple & Rapid Deposition Data manipulation toolbox Associated Metadata
Value added
Format conversion
eChemInfo2005 © S.J. Coles 2005
An Archive Entry
ecrystals.chem.soton.ac.uk
eChemInfo2005 © S.J. Coles 2005
Access to the underlying data
eChemInfo2005 © S.J. Coles 2005
Metadata Publication
• Using simple Dublin Core • Crystal structure• Title (Systematic IUPAC Name)• Authors• Affiliation• Creation Date
• Additional chemical information through Qualified Dublin Core• Empirical formula• International Chemical Identifier (InChI)• Compound Class• Keywords
• Specifies which ‘datasets’ are present in an entry
• DOI
• Rights
eChemInfo2005 © S.J. Coles 2005
Harvesting & Aggregating: Google
Coles, S.J., Day, N.E., Murray-Rust, P., Rzepa, H.S., Zhang, Y., Org. Biomol. Chem., 2005, (10),1832-1834. DOI: 10.1039/b502828k
eChemInfo2005 © S.J. Coles 2005
Harvesting: OAIster
eChemInfo2005 © S.J. Coles 2005
Linking and aggregating
eChemInfo2005 © S.J. Coles 2005
Embedded in a science portal
eChemInfo2005 © S.J. Coles 2005
eBank/eCrystals Future
Phase 2 completion: • Robust software • Full embedding in daily laboratory practice• Roll out to other institutions• Full support from host institution• Final endorsement by IUCr
Phase 3:• Community acceptance• Specialised aggregator services (Crystallography)• Generic aggregator services (Chemistry / Science)• Heterogeneous sources for aggregators• Archive development in other disciplines
eChemInfo2005 © S.J. Coles 2005
Laboratory Repositories
eChemInfo2005 © S.J. Coles 2005
R4L: Prototype Repository
eChemInfo2005 © S.J. Coles 2005
Thanks
Chemistry: Mike Hursthouse, Jeremy Frey, Andrew Milsted, Susanne Huth, Wendy King, David Hughes
Electronics and Computer Science: Les Carr, Chris Gutteridge, Tim Miles-Board
UKOLN / PSIgate: Liz Lyon, Rachel Heery, Monica Duke, Michael Day, Andy Powell, John Blundon-Ellis
££££($$$$)’s
eChemInfo2005 © S.J. Coles 2005
Take-Home Message
“The internet wasn't created for mockery! It was created so scientists from different universities
could share datasets....”
Simpson, H. The Simpsons (2005), Eds. Groening, M., Brooks, J.L. & Simon, S., Series 16, Episode 8, Original air date (US) 06-Feb-2005.
http://www.tvtome.com/tvtome/servlet/GuidePageServlet/showid-146/epid-346864/
