Chemistry International
Vol. 21, No.2, March 1999

1999, Vol. 21
No. 2 (March)
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Chemistry International
Vol. 21, No. 2

March 1999

News from IUPAC

A New NMR Data Standard for the Exchange and Archiving for Multidimensional Data Sets

ISAS, Institut für Spektrochemie und Angewandte Spektroskopie, Bunsen-Kirchhoff-Str.11, Postfach 10 13 52, 44013 Dortmund, Germany.

Introduction
Proposal to IUPAC
Work Plan
New Data Dictionary
Geography
Conclusion
Acknowledgements
References

With multidimensional spectroscopic techniques playing an ever-increasing role in the life of an NMR spectroscopist, it didn't take long for the need for a new NMR data exchange standard for multidimensional data sets to arise. This requirement was formally established last year at the Experimental Nuclear Magnetic Resonance Conference (ENC) in Asilomar, CA, USA. An international task group was set up to develop this data exchange standard for multidimensional NMR experiments and is currently working under the auspices of the International Union of Pure and Applied Chemistry (IUPAC). This article describes how the process began, how the need for a new data exchange standard was established, and when we can expect to be able to make use of implementations in our software updates.

Introduction
In 1997, a discussion session at the Experimental Nuclear Magnetic Resonance Conference (ENC) in the USA raised the question of exchange and long-term storage of multidimensional data (see Fig. 1). The ensuing discussion revealed that there was a need but also a severe lack of information on the subject, so a discussion meeting was organized for the following ENC held last year at Asilomar entitled "A Standard Format for NMR Spectroscopy".

Following a presentation covering the current state-of-the-art, a lengthy discussion was held as to the desirability of a new standard and the best way forward. It was agreed that a new internationally recognized exchange standard was urgently required. A working group was established and many delegates volunteered to help design and build the new standard-including key people representing the major NMR manufacturers, industrial and academic NMR users, and representatives of independent software houses. In addition, following the ENC a number of experts active in this field who responded positively to the proposal have been contacted and have agreed to work on the Task Group.

Proposal to IUPAC
Following the discussion meeting, a formal proposal was made for IUPAC to organize a Limited Term Task Group to develop, document, and validate a new spectroscopic data standard for multidimensional NMR data sets. The proposal was presented to the IUPAC Standing Committee on Printed and Electronic Publications (CPEP)1 in June and the project agreed. This Task Group is limited to the lifetime of this project and function as proposed in the "Changes in Organization and Management of IUPAC Scientific Activities" from the IUPAC Strategy Development and Implementation Committee.2 The Task Group would be coordinated through the current CPEP Working Party on Spectroscopic Data Standards (JCAMP-DX),3 with the finished documentation being laid before the CPEP for approval before being published in Pure and Applied Chemistry.

Work Plan
The key to the success of this project is the production of a generic (manufacturer-independent) data dictionary describing a multidimensional NMR experiment. It is envisaged that most of the initial work developing the data dictionary will take place via the Internet within the first six months. However, experience has shown that when developing these standards, at least one round-table discussion by the key participants is necessary to iron out difficulties of principle and to reach compromises between different points of view. The use of e-mail does not lend itself to arbitrating over difficult semantic differences!

During development, all documentation will be available freely over the Internet to registered participants, testers, and members of the task group. It will be made clear that these are draft documents only and are not to be cited until officially published.

A progress review will take place at the end of February 1999 before the ENC'99 in Orlando, FL, USA. An initial report including the draft data dictionary will be made available by, and presented to, the ENC'99 in March 1999, and the IUPAC CPEP meeting during the 37th IUPAC General Assembly in Berlin in August 1999.

With the finalization of the data dictionary, test files will be produced to aid development work by the manufacturers and independent software houses. Development work will be supported throughout 1999, including round-robin testing of the new files. It is planned to have the protocol ready for publication in Pure and Applied Chemistry and software implementations available in releases by the manufacturers the following year. Finalized implementation documentation should also be made available during this phase. A final report should be made to ENC'2000 in March 2000.

New Data Dictionary
The current stage-and probably by far the hardest-is to define the information content required/desired within the NMR data file. To do this, the data dictionary must be generic and not manufacturer-specific, but at the same time contain enough information to annotate the experimental data fully.

By the middle of July, a web site was set up to gather suggestions for the data dictionary4. It was pointed out to the Task Group that they should first make themselves acquainted with the structure of the protocols already agreed and published5 to see how the records are built up. Only then would it be advisable to proceed to the data entry web pages where they should register before proceeding to the data dictionary entry pages.

We will gladly take suggestions from anyone with experience in this field, so if you wish to participate in this action, follow the instructions above. When registering, please allow the cookie to be set, as this will mean you only have to register once. All further attempts to access these pages will then go straight to the data entry pages. If you do not have access to the Internet, we would be grateful to receive your proposals by returning the form on page 38 (download in .pdf format) either by post or fax (+49 231 1392 418).

Geography
Although the Task Group is geographically localized to North America, Europe, and Japan, this concentration seems to be unavoidable owing to the location of the manufacturers and independent software houses. IUPAC is, however, very keen to ensure global access to its activities, so the Internet will be used to advertise the presence of the draft documents for comment to obtain a geographical broad review of the proposals before they are presented to the CPEP for the ultimate stamp of approval.

Conclusion
I hope the activities reported here will quickly return results of benefit to the whole spectroscopic community. The work put into developing these standards is voluntary, and a tremendous vote of thanks must go out to those who have devoted so much time and energy to these projects in the last decade. Although such work will probably never win Nobel prizes, in our computer-dominated working environment, maintaining the availability and accessibility of data might well be the key to many of the more successful industrial and research efforts in the future. Nowadays, we cannot afford to let knowledge die either with the retirement of key workers or the phasing out of a particular computer technology.

Acknowledgments
I would like to thank the Joint Committee on Atomic and Molecular Physical Data and Bruker for financial support of the IUPAC CPEP Working Party on Spectroscopic Data Standards (JCAMP-DX) in 1998. I would also like to thank the Bundesministerium für Bildung Wissenschaft, Forschung, und Technologie; and the Ministerium für Schule und Weiterbildung, Wissenschaft, und Forschung des Landes Nordrhein-Westfalen, Germany for financial support. Finally, I have to give a big round of applause to the IUPAC Working Party members who have wrestled for so long with these problems: Peter Lampen, Robert Lancashire, Bob McDonald, Peter McIntyre, and Doug Rutledge, not forgetting Steve Heller at NIST for his unflagging support and encouragement.

References

  1. http://www.iupac.org/standing/cpep.html
  2. http://www.iupac.org/news/archives/1998/october/index.html
  3. http://www.iupac.org/standing/cpep/wp_jcamp_dx.html
  4. http://www.isas-dortmund.de/projects/jcamp/ndnmr.html
  5. http://www.isas-dortmund.de/projects/jcamp/

Anthony N. Davies


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