submitted to the newsgroup: bionet.stuctural-nmr MSG # 1049
by
Michael T Grzonka, Weinheim, Germany, January 1996
The famous IR activities in the early days of JCAMP have been covered earlier in this newsgroup, but there has been serious further developments since then.
The general idea in that respect was always, that a fully developed JCAMP should cover more than just one spectroscopy. To the best of my knowledge I would like to summarize the current status below.
It happened as early as 1990 that the German Federal Ministry of Research and
Development had set-up a large funding programme covering specialised information in
chemistry.
Amongst the subjects funded was (and is still to the end of 1995) spectroscopy. The
intentions of the German Government, however, were much broader than just this:
beyond SpecInfo (covering the spectroscopy bit) the funding included Beilstein, Gmelin,
and the Detherm Database. All four were developed from their ancient stages (e.g. books
and paperwork for, say, Beilstein) into electronic form. All four databases are hosted and
available to the public at STN International (the place were you get CAS Online).
Please remember that in those days, WINDOWS and the like was virtually non-existent, and
proprietory data formats were the credo of almost every instrument vendor (except for IR,
of course).
Important for the further development of JCAMP, was that the generous funding of the
German government fueled a inspiring discussion amongst the institutions and companies
involved about all subjects releated to chemical information handling.
Amongst these subjects was the exchange of chemical information. To many of us, the early
JCAMP seemed to have shown an ideal way of how to approach this problem:
Particularly the use of printables as the only valid characters has proven to be a very
good move, since discussions on ASCII vs. EBCDIC, or: 8, 16, 32 bit vs. 64 bit were
survived by all JCAMPs with considerable ease.
However, there was a need for written definitions of JCAMP standards for more than just
IR, and several people in the institutions and companies mentioned above have taken
initative to push the subject. The following standards have been proposed and published
since then:
name : JCAMP-DX, subject covered: IR-spectra
authors: R.S. McDonald and P.A. Wilks, Jr.
journal: Appl.Spectroscopy, 42(1), 151-162 (1988)
name : JCAMP-CS, subject covered: chemical structures
authors: J.Gasteiger, B.M.P. Hendirks, P.Hoever,C.Jochum and H. Somberg
journal: Appl. Spectroscopy, 45(1), 4-11 (1991)
name : JCAMP-DX for NMR, subject covered: NMR FIDs and spectra
authors: A.N. Davies and P. Lampen
journal: Appl. Spectroscopy, 47(8), 1093-1099 (1993)
name : JCAMP-DX for Mass Spectrometry
authors: P. Lampen, H. Hillig, A. N. Davies and M. Linscheid
journal: Appl. Spectroscopy, 48(12), 1545-1552 (1994)
The standards described in the above publications have been accepted and given free for
publication by the Joint Commitee on Atomic and Molecular Physical Data (JCAMP). Meanwhile
the usefulness has been recognised by such organisations as IUPAC and ASTM.
As outlined in the most recent of the above papers, JCAMP has undergone several extensions
and mutations to its current version 5.0. JCAMP version 5.0 is the only approved data
exchange standard which allows you to keep chemical structure, raw and processed data of
several spectroscopies, and (for NMR), signal assignments altogether in one file.
According to the early principles, this file consists of printable ascii and is therefore
suitable for transmission and storage under today's and tomorrow's conditions. (LHARC etc.
can squeeze an additional 20-30% out of most spectra in JCAMP's DIFDUP format).
Nowadays, a lot of NMR related products have picked up JCAMP as a format for exchange
information. Although promised by all 3 big NMR instrument manufacturers at the 6th INUM
Conference in Italy (1990), only Bruker has fully integrated JCAMP into their software.
UXNMR/XWIN-NMR as well as 1D WINNMR employ export functions for JCAMP.
According to Steve Patt, Varian can supply a macro to export their 1D NMR spectra into
JCAMP.
The current status for JEOL is not known to me at this time (January 1996).
SpecInfo Online (STN International) allows downloading of NMR, IR and MS spectra from
its 100,000+ documents including chemical structure and signal assignment where
appropriate. And so does SpecInfo Inhouse.
The WINDOWS-based NMR database called WIN-SpecEdit (developed by Bruker, BASF AG and
Chemical Concepts) can import and export its inventory of NMR information (including
assigned structures) and even email it by the press of a button - all using JCAMP as the
underlying concept.
Other proposals, like ADISS or netCDF, were not yet able to convince the public in
general because of various problems arising from their binary nature or some inherent
assumptions on the binary structure of the data handled.
However, some of the proposed features are worth considering for the future of data
transmission standards. At the time of writing this, JCAMP is the only standard ready for
application and its usefulness is out of question. The recent boost of e-mail and other
net activites may well push forward JCAMP, because easy electronic transmission and the
open, flexible nature of the assumptions underlying this idea of a standard are of the
best available at this time.
Michael Grzonka
Facts and opinions as expressed above represent my own judgement based on my current knowledge. Chemical Concepts must not be held responsible, and Chemical Concepts may or may not agree with these statements.
Your comments and suggestions on JCAMP are welcome at
mailto:[email protected],
mailto:[email protected] and
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return to JCAMP-DX page
Created Jan 1996. Last modified 26th May 1998.
URL http://wwwchem.uwimona.edu.jm:1104/software/jcmpsum.html