The Central Role of Data

‘Capturing and Sharing Chemistry Research Data’

Simon Coles

School of Chemistry,

University of Southampton, U.K.

s.j.coles@soton.ac.uk

This work is licensed under a Creative Commons LicenceAttribution-ShareAlike 3.0

http://creativecommons.org/licenses/by-sa/3.0/

                                                             

Current Situation - Data Generation

Synthesis Characterisation

                                                             

Current Situation – Data Management

“Data from experiments conducted as recently as six months ago might be suddenly deemed important, but those researchers may never find those numbers – or if they did might not know what those numbers meant”

“Lost in some research assistant’s computer, the data are often irretrievable or an undecipherable string of digits”

“To vet experiments, correct errors, or find new breakthroughs, scientists desperately need better ways to store and retrieve research data”

“Data from Big Science is … easier to handle, understand and archive. Small Science is horribly heterogeneous and far more vast. In time Small Science will generate 2-3 times more data than Big Science.”

‘Lost in a Sea of Science Data’ S.Carlson, The Chronicle of Higher Education (23/06/2006)

                                                             

Current Situation – Data and Publishing

                                                             

Separating Data from Interpretations Underlying data

(Institutional data repository)

Intellect & Interpretation

(Journal article, report,

etc)

                                                             

Smart Labs

                                                             

Laboratory IRs and Information Management

                                                             

The R4L Repository

Deposit

Search / Browse

Create new compound Add experiment data and metadata

                                                             

Blogging Experiments

A repository can…

• Allow one to put, store and get digital objects

• Provide minimal search and browse functions

• NOT provide the presentation and discussion functions essential to a scientific study

• Social networking tools and approaches can provide a way…

                                                             

Facilitating Research

• Facilitates ‘geographically distributed collaborative research’

• Useful approach for sharing ‘failed’ experiments?

                                                             

Machines Blogging Experiments

• Automatic upload by scientific instrument

                                                             

Comments and Annotation

• A picture says a thousand words! • Chemists like to sketch!• Need for more advanced Blog tools / technology

                                                             

Current Situation - Data Deluge

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

30,000,000

1.5,000,000

450,000

                                                             

Laboratory Data Management and Archive

                                                             

The eCrystals Public Data Archive

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

                                                             

NCS Data Publication Policy

• Joint publication: Timed release of data tied to conventional journal article

• Separate publication: Independent release of data so that it can be cited e.g. from a journal article, grant report, poster

• ‘Accidental’ or ‘undesired’ results: Immediate release after agreement with concerned parties

• Never to be formally published results: Automatic release after three years

• Embargo feature: default 3 years, but timescale can be defined by depositor

• Record can be made public at any time (following agreement from all concerned parties)

• Roles of all concerned parties defined (originator, etc)• Data citation, DOI, Rights

http://www.ncs.chem.soton.ac.uk/pub_pol.htm

                                                             

Linking and aggregating

• Link data and associated ‘publications’

• Dataset annotated with metadata

• Semantic publishing on WWW and in journals

http://www.rsc.org/Publishing/Journals/ProjectProspect/index.asp

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

                                                             

Aggregator services

Institutional data repositories

Deposit , Validation

Publication

ValidationData analysis

Search, harvest

Presentation services / portals

Data discovery, linking, citation

Laboratory repository

Deposit

eCrystals ‘Global Federation’ Model

Publishers: peer-review journals, conference proceedings, etc

Curation

Preservation

Subject Repository

Institution Library & Information Services

Data creation & capture in “Smart lab”

Data discovery, linking, citation

Search, harvest

Search, harvest

Deposit

Deposit

Deposit

                                                             

Changing Times!

Information Providers

Information Consumers

All I am saying is that now is the time to develop the technology to deflect an asteroid