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New routes to crystallographic data publication

McMahon, Brian, Coles, Simon, Buckle, Ashley, Clegg, William, Einspahr, Howard, Allen, Frank, Westbrook, John, Day, Nick and Grazulis, Saulius (2008) New routes to crystallographic data publication At New Routes to Crystallographic Data Publication. 23 Aug 2008.

Record type: Conference or Workshop Item (Other)


A full-day workshop organised by Simon Coles (Chair) and Mike Hursthouse (University of Southampton, UK), John Huffman (Indiana University, USA), Peter Strickland (IUCr), Frank Allen (CCDC) and John Westbrook (PDB).
This event is aimed at initiating a wide-ranging debate on new routes for the effective and efficient dissemination of the ever-increasing volume of crystallographic raw and results data, as a complementary approach to the conventional route of publication of scientific journal articles. The workshop is concerned with:
a) raising awareness of innovative procedures under development for data dissemination and the new opportunities they can provide for publication,
b) enabling groups working in the area to compare approaches and develop a unified strategy for data management, including publication and preservation and
c) inviting participation in this topic from interested parties.
The methods and approaches to publishing scientific research output (i.e. making it available to the public domain) are currently undergoing a seed-change. New initiatives include such processes as author self deposition of reprints in Institutional Repositories, author-pays open access journals and open discussion of results in Wiki’s or Blogs, and these are gathering momentum. On one hand this movement has been slow to appear in some disciplines (eg Chemistry), yet is widely accepted and routine in others (eg Physics and Biology). The field of crystallography is a data-rich subject that supports a vast number of conventional journal articles across a very broad range of disciplines, and seeds of change are very much evident here. Recent developments include:
1. The IUCr prepared an extensive report to the Science and Technology Committee in 2004 regarding electronic publishing, data and open access ( and a position paper (
2. IUCr were awarded three rounds of funding to enable the content of their journals provided by UK authors to be made publicly available through Open Access (JISC funded) and examine the culture changes and impact on their business model.
3. From Jan 2008 Acta Cryst Section E will become Open Access (Author pays).
4. Numerous successful projects aimed at authors self-publishing data (eCrystals, ReciprocalNet, Crystallography Open Database) have been created.
The indications are therefore that the time is now right to explore these new routes to publishing, with a particular emphasis on the crystallographic raw and results data, as an alternative to conventional journal articles. This is especially relevant in the light of a recognised data deluge (F.H. Allen, Crystallogr. Reviews, 2004, 10, 3-15), where it is commonly recognised that approximately only 20% of small-molecule crystal structures determined as a result of publicly funded research reach the public domain. This is a direct consequence of the way in which data is traditionally published.
The principal contributions to this workshop would be from those responsible for recent developments and innovations in the area and are outlined below. The primary aims of the workshop will be to:
1. Raise awareness in the crystallographic community of these new innovations and the opportunities they offer for data publication, and invite participation.
2. Enable projects and interested parties working in the area to compare approaches and develop a unified way forward for the future of data publication.
The topics to be covered as sessions of the workshop include:
1. Self publication by an author: Institutional data repositories (eg eCrystals project), Open databases (e.g. COD) and consortia (eg ReciprocalNet)
2. Author pays Open Access (eg Acta Cryst E, Chemistry Central)
3. Interoperability and linking between data sources
4. Interactions between data sources and data centres, publishers & learned societies
5. Data discovery and linking to journal articles and other sources of electronic information openly available
6. Support, training, raising awareness and advocacy for data publication
7. Future sustainability and preservation of openly available data, -policy and finance.
8. Ownership of data Workshop Program
10:00 - 10:05 Introduction: Housekeeping & Purpose of Workshop
Session 1: Data Archival and Availability
* 10:05 - 10:20 Brian McMahon: The IUCr perspective
* 10:20 - 10:35 Rick McMullen: The ReciprocalNet consortium
* 10:35 - 10:50 Simon Coles: The eCrystals Federation
* 10:50 - 11:05 Ashley Buckle : The TARDIS project
* 11:05 - 11:20 Rick McMullen & Simon Coles: The outcomes of the CGF2007 workshop
Session 2: Data Publication, Databases and Reuse
* 11:45 - 12:00 Bill Clegg: Acta E's Adventures in Journal-land
* 12:00 - 12:15 Howard Einspahr: Data Publication in Acta F
* 12:15 - 12:30 Frank Allen: Publishing and the CSD
* 12:30 - 12:45 John Westbrook: The Protein Databank in an Open Data Community
* 12:45 - 13:00 Nick Day: The CrystalEye Open Data aggregator
Session 3: Open Forum
* 13:45 - Close: Structured Q&A Debate on Future Direction

PDF 63072aAshley_Buckle[1].pdf - Other
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PDF 63072cBrian_McMahon[1].pdf - Other
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PDF 63072dColes_McMullen[1].pdf - Other
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PDF 63072eFrank_Allen[1].pdf - Other
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PDF 63072John_Westbrook[1].pdf - Other
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PDF 630721Nick_Day[1].pdf - Other
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PDF 63072kSaulius_Grazulis[1].pdf - Other
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PDF 63072Simon_Coles[1].pdf - Other
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More information

Published date: 23 August 2008
Venue - Dates: New Routes to Crystallographic Data Publication, 2008-08-23 - 2008-08-23


Local EPrints ID: 63072
PURE UUID: a7ded65c-f8ef-4244-9387-2e74ff8febb3
ORCID for Simon Coles: ORCID iD

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Date deposited: 17 Oct 2008
Last modified: 17 Jul 2017 14:19

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Author: Brian McMahon
Author: Simon Coles ORCID iD
Author: Ashley Buckle
Author: William Clegg
Author: Howard Einspahr
Author: Frank Allen
Author: John Westbrook
Author: Nick Day
Author: Saulius Grazulis

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