The SPECTRa Project : A wider chemistry picture Alan Tonge & Jim Downing A Digital Repository for the Chemical Community.

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Presentation transcript:

The SPECTRa Project : A wider chemistry picture Alan Tonge & Jim Downing A Digital Repository for the Chemical Community

18-month project between University of Cambridge and Imperial College London to develop customized tools to deposit chemistry data in digital repositories Part of the JISC Digital Repositories programme Closely integrated with eBank and eCrystals (Bath and Soton) Project Overview

Requirements determined by survey Requirements in a number of different user disciplines synthetic organic chemistry departmental crystallography services computational chemistry determined by interview and survey

The Problem Science depends upon data Experimental chemistry data is a resource / asset … Proprietary spectra formats (NMR, IR, UV) : 5-year shelf life PDF image files (supplementary data) : not machine readable CIF xray : 90% remain unpublished …most of which is lost or becomes unreadable John Davies has 3000 unpublished structures x £300 cost per structure ~= £1M Most of the problems are social, not technical

Capture selected data from chemistry workflows in open format (JCAMP, MOL, CIF) Add context-specific metadata + Persistent identifiers Deposit in Digital Repository New feature (Controlled) public release The Solution User search toolsOAI-PMH Metadata Harvesting Internet

DSpace Escrow DSpace Open Computational Chemistry Calculations 2D Chemical Structures NMR Spectra 3D X-ray Structures SPECTRa Deposit Tools Create CML, InChI, metadata SPECTRa Search Tools OAI-PMH Harvesting CML : InChI : InChI=1/C8H8O/c1-7(9) /h2-6H,1H3

Acknowledgements Project Director:Peter Morgan UL Cambridge Chemistry leads:Henry Rzepa, Peter Murray-Rust Project Officers:Fiona Cotterill, Jim Downing Project Manager:Alan Tonge Library Liaison:Janet Evans, Lorraine Windsor /