Automation and Semantics: The CombeChem Experience
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Transcript of Automation and Semantics: The CombeChem Experience
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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
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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?
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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
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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
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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
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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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Literature
AnalysisStatistics
Plan Access to data
ExperimentsSmart Labs
High Throughput
measurementDissemination
E-Bank Data
Design(statistics)
CombeChem Data and Knowledge CycleEnd-to-End Management
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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!!
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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”
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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”
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Pub/Sub for Laboratory data using a broker and ultimately delivered over GPRS
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Annotation@source
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Grid
Semantic (Pervasive) Grid
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Security and trust for experiments and data
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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