eBank CombeDay

1
eCrystals 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
2
The Data Overload Problem
1.5,000,000
30,000,000
450,000
3
Funding Body Viewpoint
4
Open Access as the Answer?

• Author Self-Archiving

• Open Access Journals

5
Separating Data from Interpretations
Underlying data
Intellect Interpretation
6
Workflow Capture and Analysis
7
The eCrystals Data Archive
http//ecrystals.chem.soton.ac.uk
8
Access to the underlying data
9
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 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/

10
Metadata and Data Quality Control
Data manipulation toolbox
Associated Metadata
Value added
Format conversion
11
Harvesting Aggregating Google
Coles, S.J., Day, N.E., Murray-Rust, P., Rzepa,
H.S., Zhang, Y., Org. Biomol. Chem., 2005, (10),1
832-1834. DOI 10.1039/b502828k
12
Harvesting OAIster
13
Linking and aggregating
14
Embedded in a science portal
15
eBank/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)

16
The 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
17
eCrystals in Education

• Component of MChem course

Search
Devise
Discover
Manipulate
Analyse
Compare
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eCrystals in Education

• Popular compounds site

19
eCrystals in Education

• eMalaria Schools Project

20
eCrystals in Education

• eMalaria Schools Project