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Towards Lensfield: data
 management, processing and
    semantic publication
  for vernacular e-science

Nick Day, Jim Downing, Lezan Hawizy, Nico Adams and
                 Peter Murray-Rust
 Unilever Centre for Molecular Science Informatics,
               University of Cambridge

               This presentation: CC-By-SA Jim Downing
Linked Data


              CC-By-SA-NC jmelchio



                                CC Images from Flickr
Selling Linked
     Data
  Make it transparent
     Make it easy




                        CC-By mrslogic
Selling Linked Data



    Citations
Selling Linked Data


• Visualizations
• Data management
• Automation
Demo
http://code.google.com/p/lensfield/
Lensfield Principles

• Make it easier to do the right thing
• Vernacular
• KISS and Embrace constraints
Constraints

• Work on the desktop without
  infrastructure installation
• Processing tasks could be anything and
  aren’t predictable
Re-use
Jumbo-Converters
• Library of chemistry file format
  converters, semantifiers and enhancers
• Part of the CML Java libraries
• http://sourceforge.net/projects/cml/
Version Control
•   Mercurial                   •   Track script changes
                                    with data
    •   Excellent support for
        experimentation         •   Automatically ignore
                                    deterministic
    •   Backup to remote            intermediates
        machine

    •   P2P sharing
Build metaphor

• Describing state transitions rather than
  process better for provenance tracking
• Alternative to graphical programming
  languages / workflow packages
  • hard problems are re-use and
    comprehension
Clojure
• Strong on concurrency
 • Functional
 • Software Transactional Memory
• Lisp
 • Snapshots, pause and resume,
    continuations
Future Development

• Templated Parameter Sweeps & sensitivity
  analysis
• Design of Experiments
• Multicore performance testing
• Grid processing
http://fascinator.usq.edu.au/
Users
• CLARION project
 • Embargo management and publication of
    Electronic Lab Notebook data.
• OREChem
 • Distributed chemistry eScience using
    Linked Data.
• Computational Chemical engineering
http://code.google.com/p/lensfield/

                     CC-By-NC ilonameagher




Users
 You?




                 ... to use Lensfield!
Thanks
 Colleagues                       Funds
  Nick Day
  John Aspden
  Lezan Hawizy
  Peter Murray-Rust
Collaboration and Inspiration
  Nico Adams (Dept of Genetics, Cambridge)
  Jerry Winter (Unilever)
  Noel Ruddock (Unilever)
  Markus Kraft, Weerapong Phadungsukanan (Chemical
  Engineering, Cambridge)

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Towards Lensfield

  • 1. Towards Lensfield: data management, processing and semantic publication for vernacular e-science Nick Day, Jim Downing, Lezan Hawizy, Nico Adams and Peter Murray-Rust Unilever Centre for Molecular Science Informatics, University of Cambridge This presentation: CC-By-SA Jim Downing
  • 2. Linked Data CC-By-SA-NC jmelchio CC Images from Flickr
  • 3. Selling Linked Data Make it transparent Make it easy CC-By mrslogic
  • 5. Selling Linked Data • Visualizations • Data management • Automation
  • 6.
  • 8. Lensfield Principles • Make it easier to do the right thing • Vernacular • KISS and Embrace constraints
  • 9. Constraints • Work on the desktop without infrastructure installation • Processing tasks could be anything and aren’t predictable
  • 11. Jumbo-Converters • Library of chemistry file format converters, semantifiers and enhancers • Part of the CML Java libraries • http://sourceforge.net/projects/cml/
  • 12. Version Control • Mercurial • Track script changes with data • Excellent support for experimentation • Automatically ignore deterministic • Backup to remote intermediates machine • P2P sharing
  • 13. Build metaphor • Describing state transitions rather than process better for provenance tracking • Alternative to graphical programming languages / workflow packages • hard problems are re-use and comprehension
  • 14. Clojure • Strong on concurrency • Functional • Software Transactional Memory • Lisp • Snapshots, pause and resume, continuations
  • 15. Future Development • Templated Parameter Sweeps & sensitivity analysis • Design of Experiments • Multicore performance testing • Grid processing
  • 17. Users • CLARION project • Embargo management and publication of Electronic Lab Notebook data. • OREChem • Distributed chemistry eScience using Linked Data. • Computational Chemical engineering
  • 18. http://code.google.com/p/lensfield/ CC-By-NC ilonameagher Users You? ... to use Lensfield!
  • 19. Thanks Colleagues Funds Nick Day John Aspden Lezan Hawizy Peter Murray-Rust Collaboration and Inspiration Nico Adams (Dept of Genetics, Cambridge) Jerry Winter (Unilever) Noel Ruddock (Unilever) Markus Kraft, Weerapong Phadungsukanan (Chemical Engineering, Cambridge)