1. CS5547 http://www.csd.abdn.ac.uk/teaching/levelfive/CS5547 1 e-Science & Grid Computing - introduction - What is e-Science? What is the Grid? Grid middleware Virtual Organisations - some issues Data access & integration Metadata MSc in e-Science Technology at-a-glance

2. CS5547 http://www.csd.abdn.ac.uk/teaching/levelfive/CS5547 2 Some definitions e-Science “The large scale science that will increasingly be carried out through distributed global collaborations enabled by the Internet. “Typically, a feature of such collaborative scientific enterprises is that they will require access to very large data collections, very large scale computing resources and high performance visualisation back to the individual user scientists.” [nesc.ac.uk] Grid “An infrastructure that enables flexible, secure, coordinated resource sharing among dynamic collections of individuals, institutions and resources.” [Foster & Kesselman, globus.org]

3. CS5547 http://www.csd.abdn.ac.uk/teaching/levelfive/CS5547 3 The Global Grid http://www.nesc.ac.uk/events/ahm2004/presentations/TonyHey.ppt

4. CS5547 http://www.csd.abdn.ac.uk/teaching/levelfive/CS5547 4 UK SuperJANET 4/5 http://www.nesc.ac.uk/events/ahm2004/presentations/TonyHey.ppt (Links up to 2.5Gbit/s)

5. CS5547 http://www.csd.abdn.ac.uk/teaching/levelfive/CS5547 5 Scale, distribution, complexity Multiscale modelling of the heart Cell Person Multiscale modelling of cancer http://www.nesc.ac.uk/events/ahm2004/presentations/TonyHey.ppt

6. CS5547 http://www.csd.abdn.ac.uk/teaching/levelfive/CS5547 6 Large Hadron Collider (LHC) http://gridportal.hep.ph.ic.ac.uk/rtm/ http://www.nesc.ac.uk/events/ahm2004/presentations/BobJones.ppt

7. CS5547 http://www.csd.abdn.ac.uk/teaching/levelfive/CS5547 7 e-Science & engineering Engine flight data Airline office Maintenance Centre European data center London Airport New York Airport American data center Grid Diagnostics Centre “A Significant factor in the success of the Rolls-Royce campaign to power the Boeing 7E7 with the Trent 1000 was the emphasis on the new aftermarket support service for the engines provided via DS&S. Boeing personnel were shown DAME as an example of the new ways of gathering and processing the large amounts of data that could be retrieved from an advanced aircraft such as the 7E7, and they were very impressed”, DS&S 2004 XTO Engine Model Case Based Reasoning Signal Data Explorer Companies: Rolls-Royce DS&S Cybula Universities: York, Leeds, Sheffield, Oxford http://www.nesc.ac.uk/events/ahm2004/presentations/TonyHey.ppt

8. CS5547 http://www.csd.abdn.ac.uk/teaching/levelfive/CS5547 8 ABC A: Identification of overlapping sequence B: Characterisation of nucleotide sequence C: Characterisation of protein sequence e-Science workflows http://www.nesc.ac.uk/events/ahm2004/presentations/TonyHey.ppt

9. CS5547 http://www.csd.abdn.ac.uk/teaching/levelfive/CS5547 9 Grid middleware: Globus toolkit (GT) The Anatomy of the Grid: Enabling Scalable Virtual Organizations. I. Foster, C. Kesselman, S. Tuecke. International J. Supercomputer Applications, 15(3), 2001. The Physiology of the Grid: An Open Grid Services Architecture for Distributed Systems Integration. I. Foster, C. Kesselman, J. Nick, S. Tuecke, Open Grid Service Infrastructure WG, Global Grid Forum, 2002. http://www.globus.org

10. CS5547 http://www.csd.abdn.ac.uk/teaching/levelfive/CS5547 10 Grid & Web Services convergence The definition of WSRF means that the Grid and Web services communities can move forward on a common base. http://www.globus.org

11. CS5547 http://www.csd.abdn.ac.uk/teaching/levelfive/CS5547 11 Web & Grid Services ‘WS-I+’ profile WS-I Standards that have broad industry support and multiple interoperable implementations Specifications that are emerging from standardisation process and are recognised as being ‘useful’ Specifications that have/will enter a standardisation process but are not stable and are still experimental http://www.globus.org

12. CS5547 http://www.csd.abdn.ac.uk/teaching/levelfive/CS5547 12 UK National Grid Service Projects e-Minerals e-Materials Orbital Dynamics of Galaxies Bioinformatics (using BLAST) GEODISE project UKQCD Singlet meson project Census data analysis MIAKT project e-HTPX project. RealityGrid (chemistry) Users Leeds Oxford UCL Cardiff Southampton Imperial Liverpool Sheffield Cambridge Edinburgh QUB BBSRC CCLRC Interfaces OGSI::Lite http://www.nesc.ac.uk/events/ahm2004/presentations/TonyHey.ppt

13. CS5547 http://www.csd.abdn.ac.uk/teaching/levelfive/CS5547 13 Grid Virtual Organisations - some issues Forming a VO dynamically partner identification Service Level Agreements (SLAs) QoS, trust, reputation Operating a VO monitoring QoS perturbation: coping with failures - and new opportunities! policing: what went wrong? who’s to blame? www.conoise.org

14. CS5547 http://www.csd.abdn.ac.uk/teaching/levelfive/CS5547 14 Grid Data Service Data Resource Implementation Role Mapper The Engine data query perform document response document element credentials Query Activity Transform Activity Delivery Activity role credentials connection role http://www.ogsadai.org.uk/

15. CS5547 http://www.csd.abdn.ac.uk/teaching/levelfive/CS5547 15 GDS - pipeline example Deliver ToURL select * from myTable where id=10 ftp://anon:frog@ftp.example.com/home Sql Query Statement http://www.ogsadai.org.uk/

16. CS5547 http://www.csd.abdn.ac.uk/teaching/levelfive/CS5547 16 Grid data access & integration Solutions in place to handle heterogeneous data storage pipelines / dataflows access control … within the Grid svc arch Not specific to e-Science! e.g. see FirstDIG project Major issues remain, including provenance - where did it come from, who did what to it? data quality - living with variable-quality data (www.qurator.org) http://www.ogsadai.org.uk/

17. CS5547 http://www.csd.abdn.ac.uk/teaching/levelfive/CS5547 17 Metadata in e-Science Publications formal/reviewed “grey” associated artefects People expert directories communities of practice Projects formal/funded working groups Experiment datasets formally curated raw/pre-processed in vivo / in vitro / in silico Scientific method experiment workflow knowledge roles: hypotheses, observations, predictions, deductions, … Discourse & natural arguments: proof, refutation, agreement, …

18. CS5547 http://www.csd.abdn.ac.uk/teaching/levelfive/CS5547 18 Managing scientific metadata e-Science metadata management platform Hypothesis Publication Agrees With Hypothesis Disagrees With Hypothesis Hypothesis Publication Hypothesis Publication Experiment Described In Evidence

19. CS5547 http://www.csd.abdn.ac.uk/teaching/levelfive/CS5547 19 Fearlus-G pilot project desktop client metadata schema (ontology) metadata client Globus client

20. CS5547 http://www.csd.abdn.ac.uk/teaching/levelfive/CS5547 20 MSc e-Science Technologies: next… CS5547 e-Science & Grid Computing Grid middleware, e-Science workflow, metadata CS5553 Intelligent Architectures technologies for Virtual Organisations CS5545 Data Interpretation & Communication technologies at the data/user-scientist interface CS5544 E-Technology Workshop group project, with an e-Science application CS5945 MSc Project in E-Technology potential to do a project with user-scientists