Coles, S. J., Frey, J., DeRoure, D. and Hursthouse, M. (2004) The CrystalGrid Collaboratory Foundation Workshop, Southampton, 13-17 September, 2004: a selection of presentations Southampton. School of Chemistry, University of Southampton
Abstract
The objective of the workshop was to discuss and plan the establishment of a global collaboratory for the development and application of eScience concepts and technology to the field of chemical crystallography and dependent or related subjects. The lead roles are taken by the UK National Crystallography Service (Southampton, UK), Indiana University Molecular Structure Center (Bloomington, IN, USA) and the Australian Molecular & Materials Structure Network (Sydney, Australia).
A five day schedule of talks and discussions drew on work and experiences from numerous and varied groups:
Monday 13th, Tuesday 14th September.
Topics:- Grid Infrastructure, Grid Services – Software and Hardware; Security, Licence Keys, Automation etc.
Monday AM.
1. Introduction and Welcome. (Mike Hursthouse, Soton).
2. Setting the Scene (just brief introductory outlines)
The Comb-e-Chem Project. (Jeremy Frey, Soton)
Crystallography: it’s all about the data. (John Huffman, Indiana)
An overview of why and how the various past and present informatics projects in the Indiana University Molecular Structure Center have developed.
The e-HTPX Project. (Dave Meredith, Daresbury Lab.)
Monday PM.
3. Realisations
The NCS Service – basic approaches. (Ken Meacham & Steve Taylor, IT-Innovation)
The Semantic Grid. (Dave DeRoure, Soton ECS)
Making instruments first-class members of the Grid. (Ken Chiu, Indiana).
A discussion of the progress and goals of the Common Instrument Middleware Initiative (CIMA) project.
Tuesday
Continuation and further development of Monday topics.
ECSES and NCS Service demos (if not presented Monday). (Ken Meacham, IT-Innovation)
A distributed architecture for crystallography data, metadata, and applications. (John Bollinger, Indiana)
A discussion of the purpose and design of the Reciprocal Net software suite.
Wednesday 15 September.
Data Aspects Day
The e-Lab concept – The Smart Tea Exemplar. (Gareth Hughes, ECS Soton)
The Crystallographic e-Lab – requirements and realisation. (Mike Hursthouse, Soton)
Crystallographic Metadata. (Simon Coles, Soton)
Data and metadata in the Reciprocal Net. (John Bollinger, Indiana)
A few words about how the Reciprocal Net software currently classifies information into data and metadata, and about the role of each category in the Reciprocal Net system.
Information management in a crystallography laboratory. (John Huffman, Indiana)
How the Reciprocal Net site software is useful for tracking the information required for efficiently managing a crystallography laboratory.
SRB services. (Peter Berrisford, RAL Data management group)
The Atlas Datastore: Data archival and retrieval. (David Corney – Atlas Datastore)
Data storage and archiving (John Huffman, Indiana)
A brief discussion of the data archiving strategy planned for the SCrAPS and related projects, to be enabled via the CIMA project.
Other speakers may contribute – to be decided on the fly.
Thursday 16 September.
Topics: Dissemination of Results. Harvesting and Aggregation
Thursday AM.
Disseminating crystallography results the Indiana way. (John Bollinger / John Huffman, Indiana)
A presentation of the data dissemination aspects of the Reciprocal Net software, including interactive structure visualization, data tables, and automated graphics generation. Also a few words about exposing metadata via Open Archives Initiative protocols.
eCrystallographyDataReports and the eBank project. (Simon Coles, Soton)
The Chemical Database Service. (R. McMeeking, CDS)
Publishing and the IUCr. (Peter Strickland, Brian McMahon, IUCr)
Publishing and the CCDC. (Owen Johnson, CCDC)
Thursday PM.
Use/reuse of data. Data Base Aspects.
CIF2CML. Data and software sharing in molecular science. (Peter Murray-Rust, Unilever Centre, Cambridge)
Design of a GRID enabled database system to facilitate reuse, provenance tracking and automated processing of chemical information. (Rob Gledhill, Soton and Comb-e-Chem)
Other speakers may be added.
Friday 17 September
Friday AM.
Data mining, pattern searching, structure descriptors
Management of data in the PDB (John Westbrook, Rutgers, US)
The XPAC program – Quantification of Solid State Structure Similarity. (Thomas Gelbrich, Soton)
Development of a Ligand Knowledge Base. (Natalie Fey, Bristol)
Development of Molecular Geometry Knowledge Bases from the Cambridge Structural Database. (Steph Harris, Bristol)
Discussions
Wrap-up. Future pathways, prospects, recommendations.
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