Subject: CML at the CIC meeting, was: CML is dead

From: Christoph Steinbeck <[email-masked]>
Date: Thu, 13 Apr 2000 12:39:39 +0200

Hi everybody, 

this is a brief summary of my impressions on the discussions about CML
at the CIC meeting. 
CIC stands for Computers, Information, Chemistry and is the name if the
working group of the German Chemical Society dealing with these issues.
This years workshop has been held during the Analytica trade fair in
Munich. 

9.30-10.00  W. Koch, Frankfurt/D, Dissemination of Chemical Information

10.00-10.30 G. Kaupp, Oldenburg/D, Exchange Formats for Chemical
Information - State of Art and Perspectives

10.30-11.00 A. Dransfeld, Leuven/B, Data in between Databases - What we
need to make CML Work for all Chemists

11.30-12.00 W.-D. Ihlenfeldt/D, New Developments in the Field of
Structure Representation
 
12.00-12.30 Th. Fröhlich, Köln/D, From the Exchange of Spectral Data to
an Independent Analytical Data Interchange

Except for W.-D. Ihlenfeldts extremely interesting talk on his latest
developments on 2D structure diagram generation and related topics of
visualizing chemical data, all of the talks had at least some references
to CML. 

W. Koch is coordinator of the "Global Info" project, funded by the
Germany ministry for Education and Research. This projects aims at
providing suggestions and solutions for dealing with the challenges of
the internet age for the dissemination of chemical data. 

G. Kaupp's important point was that we throw away an incredible amount
of extremely valuable scientific material by discarding the original
analytical data and just displaying 2D or pseudo-3D pictures in our
scientific publications
(http://kaupp.chemie.uni-oldenburg.de/global-info/plea/plea_end.html). 
He presented his groups approach of using VRML as an exchange format,
which was questioned by a number of people in the audience, because VRML
was not designed for this purpose and lacks for example support for
physical units. Thus, one has to keep additional information outside the
VRML data, which makes the approach inherently error prone. Kaupp's
justification was the well known argument (from the ongoing discussion
on the list), that VRML does have functional tools, in contrast to CML,
which does not but would at least theoretically be much better suited
for coding chemical documents. I do not agree with this view and so do
many others on this list, but because the lack of tools and support for
CML by major companies was a common argument in the discussions it
emphasizes the need for the CML community to produces as many working
applications as possible and to efficiently advertise these. 

Alk Dransfelds talk was completely dedicated to the topic of CML, giving
some overview about the latest developments in the field. Alk mentioned
our latest endeavour to encode calculated as well as experimental NMR in
a CML 1.0 compliant way. He made some statements on potential
improvements, well aware of the fact changes to a standard are an
extremely sensitive topic.  

Th. Froehlich gave a very interesting overview of the use of JCAMP-DX
and -CS for independent analytical data exchange. He stated that JCAMP
does already feature many advantages of CML like mixing and crosslinking
of different data types in one document.  He presented a set of nicely
done java applets that are able to display JCAMP files for IR, NMR, MS
in a web browser and to save these data to the local harddisk of the
user. The applets will be freely available soon. Dr. Froehlich also
stated that his company will open-source the java classes for reading
and writing JCAMP-DX, which is very good news. He also expressed his
commitment to CML as the future, potentially better way for exchanging
chemical data on the web. 

As conclusion on could say that many people in the field are aware of
CML and its potential but hesitate to invest time and effort in
development and implementation of CML, certainly partly because there is
the feeling that they can not do things with CML that can't be achieved
with the well established formats.   

Greetings, 

Christoph Steinbeck

--
Dr. Christoph Steinbeck (http://www.ice.mpg.de/departments/ChemInf)
MPI of Chemical Ecology, Tatzendpromenade 1a, 07745 Jena, Germany
Tel: +49(0)3641 643644 - Fax: +49(0)3641 643665

What is man but that lofty spirit - that sense of enterprise. 
... Kirk, "I, Mudd," stardate 4513.3..