Transcript isog_hursthouse

Grid-Enabling an Existing
National Instrument Service
Mike Hursthouse et al
EPSRC National Crystallography Service
School of Chemistry
Electronics and Computer Science
IT Innovation
University of Southampton
Melbourne 2005 Instruments and Sensors on the Grid
The NCS
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A shared facility for UK Chemists and
Crystallographers
Instrumentation and Expertise
Sample submission with:data collection only or
data collection and full work-up
Melbourne 2005 Instruments and Sensors on the Grid
The NCS Project
One component of Comb-e-Chem Project
Encompasses instruments/services on Grid
Embraces High-Throughput concepts and
automation
e-Science approach to data capture
Automated data analysis and mining
Grid-enabled OA dissemination of data and results
Melbourne 2005 Instruments and Sensors on the Grid
Data – Information – Knowledge Cycle
Experiment
O
Cl
Properties
Prediction
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Model
Leveraging eScience
Simulation
Diffractometer
Video
Analysis
Structures
Database
Properties
e-Lab
X-Ray
e-Lab
Grid Middleware
Melbourne 2005 Instruments and Sensors on the Grid
Ambition: 2001
1) Instrument on Grid: remote access and
control.
2) On-line monitoring → end of experiment
3) Download – data/results and/or
4) Create request to use another Service
Melbourne 2005 Instruments and Sensors on the Grid
2002: ECSES Demonstrator
Send sample
material to
NCS service
Collaborate in e-Lab
experiment and
obtain structure
X-Ray e-Laboratory
Search materials database
and predict properties using
Grid computations
Structures
Database
Download full
data on materials
of interest
Computation
Service
GASS Grid
Data Service
Globus 1.1.4 GRID
SOAP/HTTPS/PGP
Melbourne 2005 Instruments and Sensors on the Grid
X- Ray e - Laboratory
SOAP/HTTPS/PGP
UDP/TCP
IT Innovation FIREWALL
Computation
Service
NCS Laboratory FIREWALL
ECSES Client
Southampton Campus FIREWALL
NCS
GATEWAY
SERVER
Structures
Database
Data Collection
Melbourne 2005 Instruments and Sensors on the Grid
Security Aspects
1) Grid Security
2) Instrument Security
3) Data and Results Security
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2002-5 Reassessment
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Base Service on user preferences
Non-E-science-expert user
Simplify security aspects
“Internet Banking” Model
Melbourne 2005 Instruments and Sensors on the Grid
Procedures
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2)
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Application for an allocation
Secure access to NCS Grid resources
Sample submission
Monitoring sample status
Data collection
Raw data download
Full structure solution download
Melbourne 2005 Instruments and Sensors on the Grid
Application
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Security
Signed certificate
imported into browser
Applicant identity
independently
verified by NCS
CLIENT
Panel award
access to NCS
NCS RA
KEYSTORE
NCS RA
signs key pair
CSR
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NCS RA exports
signed certificate
NCS RA
public key
Passcode &
signed PFX
Sample Submission
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Status Monitoring
NCS
Melbourne 2005 Instruments and Sensors on the Grid
CLIENT
Data Collection
Setup via GUI
Sample Tray
BruNo Unmount
BruNo Mount
PreScans
Diffraction
Yes
Unit Cell
Success
Yes
Strategy
Data Collection
Data Process
System Y
Melbourne 2005 Instruments and Sensors on the Grid
No
No
Data Collection
• Metadata capture
Melbourne 2005 Instruments and Sensors on the Grid
The Team
NCS: Mike Hursthouse, Simon Coles, Mark
Light, Peter Horton, Ann Bingham
CombeChem: Jeremy Frey, Sam Peppe, Paul
Walker
IT Innovation: Mike Surridge, Ken Meacham,
Steve Taylor, Darren Marvin
ECS: Dave de Roure, Hugo Mills, Graham
Smith
££££($$$$)’s
Melbourne 2005 Instruments and Sensors on the Grid
Take-Away Message
• “The internet wasn't created for mockery! It
was created so scientists from different
universities could share datasets....”
Simpson, H. The Simpsons (2005), Eds. Groening, M., Brooks, J.L. & Simon, S.,
Series 16, Episode 8, Original air date (US) 06-Feb-2005.
http://www.tvtome.com/tvtome/servlet/GuidePageServlet/showid-146/epid-346864/
Melbourne 2005 Instruments and Sensors on the Grid