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
by
Michael T Grzonka, Weinheim, Germany, January 1996

Contents:

0. PREFACE

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 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).

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 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)

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.

IV. Future

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
[email protected] (Dr A. N. Davies),
[email protected] (Dr M. T. Grzonka) and
[email protected]

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.
URL http://wwwchem.uwimona.edu.jm:1104/software/jcmpsum.html