Subject: Report from the ACS in New Orleans. Part 2 (fwd)

From: Jan Labanowski <[email-masked]>
Date: Mon, 31 Mar 2003 11:28:23 -0500 (EST)

---------- Forwarded message ----------
Date: Fri, 28 Mar 2003 14:19:18 +0000
From: "Rzepa, Henry" <[email-masked]>
To: [email-masked]
Subject: Report from the ACS in New Orleans. Part 2

On more directly Web related matters,  two sessions at the ACS had relevance,
one on  XML in Chemistry, and another on "The Scientific Article in the digital
World".   As it happens these CINF sessions also had counterparts in the
COMP sections (indicating again the absurdity of trying to separation of 
modelling from informatics).

The XML session included presentations from Peter Murray-Rust and 
myself (mine at http://www.ch.ic.ac.uk/rzepa/talks/acs03/ ) on the 
family of  CML languages and the  "road plan"  for them.  Apart from
(passionate!) pleas for opendata, opensource, openservices I noted
"beyond the article" developments and  "beyond the browser" alerting
services based on  RDF-based metadata.
Elsewhere,  ThermoML was presented as a physicochemical markup 
XML language and  in the COMP division  Jesus  Castagnetto
talked about the  metalloprotein database (MDB) and how  XML
is being used there. The talk should appear at  http://metallo.scripps.edu/talks/
in due course. I was very impressed not only with what these guys are doing
but the incredible momentum being generated in  bioinformatics compared to 
chemistry. This latter talk was attended by perhaps  20 people; at a bioinformatics
conference I feel  200+ would easily have been there.  Its a mystery why
chemistry continues to be dominated by a small number of (mostly commercial)
providers who  "move at the speed the market will bear", which in the
case of chemistry continues to be defined as  "slowly".  The Biogrid/Bio-ontology
movements continue to pave the way and put the chemistry community in this
area to shame!

Regarding the future of the "article", Steve Bachrach made an interesting point
that  finally an ACS journal has appeared with  "supplemental information"
comprising  Web-activated 3D coordinates (eg. chime) some 9 years after the
technology was demonstrated.  The RSC by the way did this 8 years ago, in
1995!  What is apparent is that "guided data capture" at the authoring point
is coming, and that writing an article, or at very least the supplemental information
for such, will benefit from an increasing variety of  publisher and opensource
tools. for example, with  M$ Word V 11 coming out soon and being  fully XML
compliant, and with tools such as  OpenOffice also so, along with  opensource
editors supporting XML and CML, I feel there are grounds for optimism that
the "article" and what lies beyond it (see above) is now reinventing itself apace. 

Can  I indulge in just one piece of "real chemistry". Paul Schleyer appears to 
have resolved one interesting and controversial aspect of aromaticity, ie that 
aromatic compounds show no bond localisation for annulenes up to around  [22].
The X-ray structure of eg  [18] annulene indeed shows the bonds to be the same
length, to some a fundamental of aromaticity. well, Paul presented very convincing
evidence that the  structure of  [18] annulene is wrong, it being effectively twinned
with two superimposed alternating forms.  Paul estimates the bond localisation
starts at [14] annulene.

-- 

Henry Rzepa.
+44 (0870) 132 3747 (eFax)
 http://www.ch.ic.ac.uk/rzepa/ Dept. Chemistry, Imperial College London, SW7  2AZ, UK.

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