Title: eBank CombeDay
1eCrystals A Route for Open Access to Small
Molecule Crystal Structure Data Simon
Coles School of Chemistry, University of
Southampton, U.K. s.j.coles_at_soton.ac.uk
2The Data Overload Problem
1.5,000,000
30,000,000
450,000
3Funding Body Viewpoint
4Open Access as the Answer?
5Separating Data from Interpretations
Underlying data
Intellect Interpretation
6Workflow Capture and Analysis
7The eCrystals Data Archive
http//ecrystals.chem.soton.ac.uk
8Access to the underlying data
9Metadata 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 http//dx.doi.org/10.1594/ecrystals.chem.soto
n.ac.uk/145 - Rights Citation http//ecrystals.chem.soton.ac.
uk/rights.html - Application Profile http//www.ukoln.ac.uk/projec
ts/ebank-uk/schemas/
10Metadata and Data Quality Control
Data manipulation toolbox
Associated Metadata
Value added
Format conversion
11Harvesting Aggregating Google
Coles, S.J., Day, N.E., Murray-Rust, P., Rzepa,
H.S., Zhang, Y., Org. Biomol. Chem., 2005, (10),1
832-1834. DOIÂ 10.1039/b502828k
12Harvesting OAIster
13Linking and aggregating
14Embedded in a science portal
15eBank/eCrystals Future
- Full embedding in daily laboratory practice
- Roll out to other institutions
- Full support from host institution
- Community acceptance
- Federation of repositories
- Specialised aggregator services (Crystallography)
- Generic aggregator services (Chemistry / Science)
16The eCrystals Global Model
Data analysis, transformation, mining, modelling
Presentation services / portals
Data discovery, linking, citation
Publishers peer-review journals, conference
proceedings, etc
Aggregator services
Publication
Laboratory repository
Deposit
Validation
Institutional data repositories
Search, harvest
Validation
Deposit
17eCrystals in Education
- Component of MChem course
Search
Devise
Discover
Manipulate
Analyse
Compare
18eCrystals in Education
19eCrystals in Education
20eCrystals in Education