On the current status of JCAMP as a data transmission standard for
NMR, IR and MS
submitted to the newsgroup: bionet.stuctural-nmr MSG # 1049
Michael T Grzonka, Weinheim, Germany, January 1996
- 0. Preface
- I. Historical Background
- II. The existing JCAMP standards (incl. references)
- III. JCAMP today
- IV. Future
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.
I. HISTORICAL BACKGROUND
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
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).
II. The existing JCAMP standards
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
- first non-binary approach ever
- vendor independent, JCAMP is not owned by anybody
- printable characters only (important for e-mail etc.)
- reasonable compression rates (long before LHARC etc. did show up)
- extendable and open definitions to allow further improvements
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)
III. JCAMP today
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
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
email@example.com (Dr A. N. Davies),
firstname.lastname@example.org (Dr M. T. Grzonka)
return to JCAMP-DX page
Created, with permission from the author, by
Dr. Robert J. Lancashire,
The Department of Chemistry, University of the West Indies,
Mona Campus, Kingston 7, Jamaica.
Created Jan 1996. Last modified 26th May 1998.