© S.J. Coles 2006 Digital Repositories as a Mechanism for the Capture, Management and Dissemination...

Digital Repositories as a Mechanism for the Capture, Management and

Dissemination of Chemical Data

Simon Coles

School of Chemistry,

University of Southampton, U.K.

s.j.coles@soton.ac.uk

A Data-Rich Subject – the Crystallography Problem

ClCl Cl

30,000,000

1.5,000,000

450,000

Funding Body Viewpoint

Open Access as the Answer?

Separating Data from Interpretations

Underlying data

Intellect & Interpretation

Research & e-Science workflows

Aggregator services: national, commercial

Repositories : institutional, e-prints, subject, data, learning objects

Data curation: databases & databanks

Validation

Harvestingmetadata

Data creation / capture / gathering: laboratory experiments, Grids, fieldwork, surveys, media

Deposit / self-archiving

Peer-reviewed publications: journals, conference proceedings

Publication

Validation

Data analysis, transformation, mining, modelling

Searching , harvesting, embedding

Presentation services: subject, media-specific, data, commercial portals

Resource discovery, linking, embedding

Linking

The scholarly knowledge cycle.

Liz Lyon, eBankUK article. Ariadne, July 2003.

Workflow Capture and Analysis

RAW DATA DERIVED DATA RESULTS DATA

The eCrystals Data Archive

http://ecrystals.chem.soton.ac.uk

Access to the underlying data

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

• Citation

http://www.ukoln.ac.uk/projects/ebank-uk/schemas/

Metadata and Data Quality Control Data manipulation toolbox

Associated Metadata

Value added

Format conversion

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

Harvesting: OAIster

Linking and aggregating

Embedded in a science portal

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)

The Information Environment

Institutional Data Sources

Data and Information Loss

Repositories Supporting Laboratory Working Practice

• eBank-UK concentrating on dissemination of data compiled once a study is complete

• To fully assure quality and accuracy of metadata essential to capture as it is generated

• Repository architecture has the potential to store data and metadata as they are generated

• Repository also has capability to manage data and provide report generation and analysis tools

Laboratory Repositories

Workflow Analysis

Researcher, Compound, Experiment type, Timestamp

Sample preparation

Data acquisition

Deposit current dataset

Analyse: Refine experiment?

Complete experiment deposit

The R4L Repository

Deposit

Search

R4L Essentials

• Continual deposition and metadata capture from the very start of the experiment

• Prior Assertion Service – a legally sound protection of IPR

• Laboratory data management and analysis of heterogeneous datasets

• Production of reports – Individual experiment• Production of reports – Study involving several

experiments• Panel of publishers to direct requirements for

data publication

Something to take home!

• Open access to data does not harm or hinder publication of ideas and interpretation in a conventional fashion

• Open access to data, when linked to a publication containing interpretations, enhances the value of the publication

• Open access to ALL data underpinning a publication enables efficient assessment and reuse of that data

• Essential to embed repository deposition into ALL aspects of (laboratory) working procedures

© S.J. Coles 2006 Digital Repositories as a Mechanism for the Capture, Management and Dissemination...

Documents

COLES - Apco

Anne coles keynote

© S.J. Coles 2006 Usability WS, NeSC Jan 06 Experiences in deploying a useable Grid-enabled service for the National Crystallography Service Simon J. Coles

James Whittaker - Coles - Maintaining quality produce at Coles

Sustainability at Coles - Coles Group

COLES SUPERMARKET

THE COLES CONNECTION The Coles… · The Coles Connection A newsletter for Coles Crossing residents by Coles Crossing residents. The Coles Connection is a monthly newsletter mailed

S.J. Coles a*, J.G. Frey a, M.B. Hursthouse a, L. Carr b & C.J. Gutteridge b. a School of Chemistry, University of Southampton, UK.; b School of Electronics

Cultivo de coles

Coles Catalog

120K293K 395K S.J. Coles a, P.N. Horton a, M.B. Hursthouse a, W. Clegg b & R.W. Harrington b. a School of Chemistry, University of Southampton, UK.; b

EPrints Workshop, January 20051 eBank UK: Dissemination of research data using EPrints Simon Coles, School of Chemistry, University of Southampton

Coles Arie Presentation

andy coles

S.J. Coles a, P.N. Horton a, M.B. Hursthouse a, L. Male a, R.A. Stephenson a, W. Clegg b, R.W. Harrington b, L. Russo b. a School of Chemistry, University

Coles catalogue

© S.J. Coles 2006 Institutional Data Repositories for Chemistry Simon Coles School of Chemistry, University of Southampton, U.K. s.j.coles@soton.ac.uk

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