Vol. 21, No. 2
NMR Data Standard for the Exchange and Archiving for Multidimensional
ISAS, Institut für Spektrochemie und Angewandte Spektroskopie,
Bunsen-Kirchhoff-Str.11, Postfach 10 13 52, 44013 Dortmund, Germany.
Proposal to IUPAC
New Data Dictionary
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
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.
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
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
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).
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.
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.
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.
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