Oct 2004Oct 2004 Jeremy FreyJeremy Frey InformaticsInformatics11

Automation and Automation and Semantics: Semantics: The CombeChem The CombeChem ExperienceExperience

Jeremy FreyJeremy Frey

CombeDay CombeDay

Feb 2005 Feb 2005

Feb 2005Feb 2005 J G FreyJ G Frey WorkshopWorkshop

ee-Science-Science ‘e-Science is about global collaboration in

key areas of science, and the next generation of infrastructure that will enable it.’

John Taylor, DG of UK OST

‘[The Grid] intends to make access to computing power, scientific data repositories and experimental facilities as easy as the Web makes access to information.’

Tony Blair, 2002

What is the web?

Feb 2005Feb 2005 J G FreyJ G Frey WorkshopWorkshop

Publication@Source Trace all the way back from

publication to the original data – provenanceCombeChem

Who needs provenance? Bush, Blair The JIC, MI5, CIA & Hutton 2004

Feb 2005Feb 2005 J G FreyJ G Frey WorkshopWorkshop

The CombeChem Project The exponential world of combinatorial

synthesis and high throughput analysis meets the exponentially growing power of computing Automation, Semantics & the Grid”

End to End linking of data and information In chemistry this can be a very long chain –

from a lab to inside a mouse

Feb 2005Feb 2005 J G FreyJ G Frey WorkshopWorkshop

The CombeChem Project

Collect data with regard to how it could eventually be used Make sure the metadata is of high

quality Record properly at source

The Chemistry Lab People & Machines working together

Feb 2005Feb 2005 J G FreyJ G Frey WorkshopWorkshop

People Chemistry (Southampton & Bristol)

Mike Hursthouse, Chris Frampton, Jon Essex, Jeremy Frey, Guy Orpen, Stephan Christensen, Thomas Gelbrich, Sam Peppe, Hongchen Fu, Graham Tizard, Suzanna Ward, Lefteris Danos, Jamie Robinson, Kieron Taylor

National Crystallography Service (NCS) Simon Coles, Mark Light, Ann Bingham

Electronics and Computer Science (Southampton) Dave De Roure, Luck Moreau, Mike Luck, Hugo Mills, Graham Smith,

Simon Miles, Nicky Harding, Gareth Hughes, monica Schraefel, Terry Payne

It-Innovation (Southampton) Mike Surridge, Ken Meacham, Steve Taylor, Daren Marvin

Statistics (Southampton) Alan Welsh, Sue Lewis, Ralph Manson, Dave Woods

Rutherford Appleton Laboratory –Atlas Datastore

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•Bristol Chemistry

•ECS

•Stats

•Chemistry

•Combi •Centre

•Southampton

•NCS

•IUPAC•RSC•IUCr

•IBM

•CCDC

•IT •Innovation

•CombeChem Partners

•GSK

•AZ •UKOLN Bath

•U. Indiana Crystallography

EPSRCJISC

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Feb 2005Feb 2005 J G FreyJ G Frey WorkshopWorkshop

Literature

AnalysisStatistics

Plan Access to data

ExperimentsSmart Labs

High Throughput

measurementDissemination

E-Bank Data

Design(statistics)

CombeChem Data and Knowledge CycleEnd-to-End Management

Feb 2005Feb 2005 J G FreyJ G Frey WorkshopWorkshop•Network Dangers?Network Dangers?

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Chemists and programmingChemists and programming

Many Chemists Many Chemists think that they can think that they can programprogram

You still use FORTRAN!!

Feb 2005Feb 2005 J G FreyJ G Frey WorkshopWorkshop

What about that! His brain still uses perl scripts

e-Workflow

Some Chemistscan

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Much more automation in modern chemistry

“That is so cool Dave, you only need a palm pilot”

Feb 2005Feb 2005 J G FreyJ G Frey WorkshopWorkshop

Make sure the computer scientists know what you actually do

“No, I don’t want to play chess, I just want to reheat the lasagne”

Feb 2005Feb 2005 J G FreyJ G Frey WorkshopWorkshop

Pub/Sub for Laboratory data using a broker and ultimately delivered over GPRS

Feb 2005Feb 2005 J G FreyJ G Frey WorkshopWorkshop

Annotation@source

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Grid

Semantic (Pervasive) Grid

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Security and trust for experiments and data

Feb 2005Feb 2005 J G FreyJ G Frey WorkshopWorkshop

e-worries

WSRF

GTi

Must ensure this is not a problem for applications

Standards – now not just at the data level but metadata level as well