Great Expectations
Supporting Inter-, Multi- and OpenCollaborations
Jeremy Frey
Chemistry
Faculty of Natural and Environmental Science
University of Southampton
&
Champion of the Digital Economy IT as a Utility Network
29/06/2012
6th UCL Bloomsbury Conference
Talk Outline
• Discuss my experience in some of the research
projects I have been involved with over the
last 10 years
• Move to increasing openness especially with
research data to facilitate collaborations
• How e-Science and related technology can
help
• Social vs Technical – Rewards!
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6th UCL Bloomsbury Conference
Inter or Multi-disciplinary Research
(Is there a difference?)
• CombeChem
– Chemistry, Computer Science, Statistics
• Laser based ultrafast Soft X-Ray Imaging
– Physics and Chemistry
• IT as a Utility
– Digital Economy
– Social &
Technical Disciplines
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6th UCL Bloomsbury Conference
Molecular Beam van der Waals IR Diode Laser Spectroscopy
UV ns pump/probe mol beam photochemistry
My Background
Interfacial SHG ns studies
Confocal Raman in situ probe
E-Science - useful computer science!
1980
2010
2000
OPO IR/VUV cluster spectra
Ab initio QM
Interfacial SHG ps / fs studies
Simulations
Single molecule IR spectra OPO/STM
X_Ray Basic Tech
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6th UCL Bloomsbury Conference
COMBECHEM
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6th UCL Bloomsbury Conference
•CombeChem Partners
•IT
•Innovation
•IBM
•U. Indiana
Crystallography
•GSK
•Chemistry
•Stats
•Combi
•Centre
•Southampton
•AZ
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•ECS
•UKOLN
Bath
6th UCL Bloomsbury Conference
•NCS
•Bristol
Chemistry
•CCDC
•IUPAC
•RSC
•IUCr
EPSRC
JISC
Computational Grid
Simulation
E-Malaria
Statistical
Analysis
Instruments on
the Grid
Model Building
NCS
Registration
Authority
(RA)
Trusts to register Users correctly
Certificate
Authority
(CA)
Checks Registration with
Issues
Issues
Holds Secret
Security
& Trust
Verifies
CA Private
Key
Knows & vouches for
Acquires reliably &
Installs in Trust Store
Asserts
Dissolve
4- Key Add K2CO3
Includes Public
counterpart of
Included in
flourinated powder
biphenyl in
butanone
Has
Fluorinated biphenyl
0.9 g
Br11OCB
1.59 g
User
Potassium Carbonate 2.07 g
Butanone
40 ml
Holds Secret
User's
Private Key
Add
Signs
Heat at reflux
for 1.5 hours
Service
Provider
Receives, decrypts,
verifies & reads
Message
Add
0.9031
Reflux
Chemical Semantic
Grid
grammes
Weigh
Smart Labs
Sample of 4flourinated
biphenyl
Provenance
Annotate
Add
1
1
2
2
Add
1
3
Reflux
text
Annotate
Butanone
Sample of
K2CO3
Powder
Measure
Dissemination
Weigh
text
40
Started reflux at 13.30. (Had to
change heater stirrer) Only reflux
for 45min, next step 14:15.
ml
2.0719
g
High throughput
Chemical automation
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Semantic RDF
Platform
Acquires & Installs in Trust Store
Ingredient List
Butanone dried via silica column and
measured into 100ml RB flask.
Used 1ml extra solvent to wash out
container.
Signs
Signs
User's
Certificate
Identity
(attributes)
Human Computer
interaction
Smart Papers
Trusts to implement
Certificate Policy
CA Self Signed
Certificate
Statistical
Design
6th UCL Bloomsbury Conference
E-Bank
How do we communicate?
• Surprisingly difficult to
explain what a process
involves
• Much of the detail is
assumed to be
understood and not
explicitly discussed
• This is where the missunderstandings usually
arise.
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6th UCL Bloomsbury Conference
Smart Tea Project
The tea room is the ‘heart’ of the department
Growing need for the global
(virtual) equivalent of the
“Tea Room”
Social Space? Space for Discussions?
Time for discussions?
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6th UCL Bloomsbury Conference
or in the Bar……….
Pub/Sub for Laboratory data using a
broker and ultimately delivered over
GPRS
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6th UCL Bloomsbury Conference
LASER EXPERIMENTS
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6th UCL Bloomsbury Conference
Room Blogs
Physical and
Digital
Worlds
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6th UCL Bloomsbury Conference
Not just people - Instruments Blog
too
‘Blog-jects’
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6th UCL Bloomsbury Conference
Dissemination
• Methods and emphasis varies with discipline
– Journal vs Conference
– Pure vs Applied
– Research vs Application
• Authorship & Acknowledgements
– Who goes on the paper?
– Who is mentioned in the press release?
– Do you acknowledge the technician?
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6th UCL Bloomsbury Conference
Validation
• Increasing the value of data
• How to bring all the necessary information
together to enable appropriate validation
• Increasingly difficult & expensive to achieve
• Need provenance and context
• Essential step otherwise just a collection of
items
OUTPUTS…….
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6th UCL Bloomsbury Conference
DOES THIS ALL MATTER?
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6th UCL Bloomsbury Conference
Methods are as important as the data
StructureGate
Pay for privacy? Should Publicly
funded research always be free?
The academics
media profile!
29/06/2012
If published obligation to make all
workings available.
6th UCL Bloomsbury Conference
The integrity of science as a discipline rests
on the ability of scientists to reproduce the
claims of others.
While none of the organic chemistry
journals go to the same lengths as Organic
Syntheses, where each procedure must be
reproduced as described in an independent
laboratory before publication, ……..
sufficient detail so that the procedures can
be reproduced and provide sufficient data
to establish the structures …….
This information is necessary for the
review process …… to base their
experiments on published work.
Methods are as important as the data
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6th UCL Bloomsbury Conference
DATA EXPLOSION
CRYSTALLOGRAPHY E-CRYSTALS
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6th UCL Bloomsbury Conference
The Data Explosion
Exponential growth
The future
overwhelms the
past,
but the past
must not be lost
Unavailable Information
• Not just lots of data but why are many of the
structures unpublished so certainly
unavailable?
• The E-Crystals and E-Bank Project looked at
how to address this issue
• Is making data available the same as
depositing a copy with someone else?
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6th UCL Bloomsbury Conference
Will be included in the new Thomson
Reuters Data Citation IndexSM
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6th UCL Bloomsbury Conference
Graph/Network
provides intuitive
navigations
Some projects need large amounts of data from the literature
Subversive
and furtive
sharing &
exploitation of
data in virtual
space
Digital Repository
Labs
RDF
E-
CAS
OAI Taxi
user
Data
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6th UCL Bloomsbury Conference
START @HOME
PUBLICATION@SOURCE
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6th UCL Bloomsbury Conference
Smart Research Framework
If only I knew exactly
how she did this
experiments
I wish I had
recorded things at
the start the way I
do now…..
I wish I could get
the numbers from
this graph - the pdf
is not much use.
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I know all this supplementary
information could be useful but
will people really remember the
format? Is it worth all the
hassle?
Typical Laboratory
6th UCL Bloomsbury Conference
Open Science
• Not always the way to work!
– IPR, Commercial, long term projects, recognition
issues, etc
• But………
– Makes connection much easier if the data and
processes are “Open”
– Use of ChemSpider, GHS Data
– Linked-Data ideal
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6th UCL Bloomsbury Conference
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6th UCL Bloomsbury Conference
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6th UCL Bloomsbury Conference
MAKE A START WITH TEACHING
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6th UCL Bloomsbury Conference
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6th UCL Bloomsbury Conference
Shredded
Tweet &
eMalaria
eMalaria
Twitter
Docking
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6th UCL Bloomsbury Conference
“We have lots of information
technology. We just don’t have
any information.”
Change in the whole way we design and build
3D Printers
Shared Space?
Peony
P&E
http://en.wikipedia.org/wikiFile:PaeoniaSuffruticosa7.jpg
“An ontology for Planning and Enactment”
“In theory, there is no difference
between theory and practice.
But, in practice, there is.”
Unknown (possibly Yogi Berra)
29/06/2012
6th UCL Bloomsbury Conference
We must speed up the knowledge discovery process
All I am saying is that now is the time to
develop the technology to deflect an asteroid
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6th UCL Bloomsbury Conference
Thanks
• RCUK, EPSRC, JISC, BBSRC, HEFCE,
Microsoft, & IBM, for funding
• Southampton Colleagues and
Students from the Chemistry,
Electronics & Computer Science,
Mathematics, iSolutions and the
Library
• Colleagues at UKOLN, STFC
• Colleagues from Penn State, Cornell,
PNNL, UNSW, USyd
29/06/2012
6th UCL Bloomsbury Conference
Thank you for listening
Trust me Mort - no electronic communications
superhighway, no matter how vast and sophisticated,
will
ever replace the art 6th
ofUCLthe
schmooze
29/06/2012
Bloomsbury
Conference