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. chemweb: A list for Chemical Applications of the Internet. To post to list: mailto:chemweb@ic.ac.uk Archived as: http://www.lists.ic.ac.uk/hypermail/chemweb/ To (un)subscribe, mailto:majordomo@ic.ac.uk the following message; (un)subscribe chemweb List coordinator, Henry Rzepa (mailto:rzepa@ic.ac.uk)
"Rzepa, Henry" wrote:
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
Henry, I am impressed by the timeliness of your reports. My own 180-page jobs take three months and they don't come free either! Seriously though, I have some sympathy with you about the conflicts between CINF and COMP sessions because I too have to run between CINF and COMP sessions like a headless chicken. The problem also accounts for the head count (no pun intended) of 20 at one session - COMP had 5 concurrent streams on some days and CINF had two on Sunday and part of Monday. On the other hand it does mean that I do have an option of listening to something other than density functional theory for boffins or the implications of nanotechnology for librarians. Moreover, there will still be clashing papers between COMP and MEDI, for example, even if CINF and COMP didn't overlap. Your description of the CAChe stereo hardware is interesting. I had a quick look at it from the adjacent (ACS Pubs) booth but did not take in all the implications. I'll follow this up with Dave Gallagher for my own report. Thanks for the heads-up. I did receive an invitation to the CAChe UK workshop some time ago but there was no mention of advances in 3D viewing. As regards the CINF sessions, I thought that the session on the scientific article was very interesting indeed (I even missed an important data mining paper in MEDI for it) but it was a pity that Tony Czarnik did not leave his planned ten minutes for discussion. Dozens of hands went up but there was no time to thrash out the issues raised by preprints, the Open Access movement etc. I spoke to the citation count lady afterwards. Interesting that studies in Webometrics et al. for chemistry seem to be lagging behind other disciplines. This is partly connected with your own concerns about bioinformatics being more "visionary" than cheminformatics on the Web. Wendy -- Dr Wendy A Warr Wendy Warr & Associates, 6 Berwick Court Holmes Chapel, Cheshire CW4 7HZ, England Tel/fax +44 (0)1477 533837 wendy@warr.com http://www.warr.com chemweb: A list for Chemical Applications of the Internet. To post to list: mailto:chemweb@ic.ac.uk Archived as: http://www.lists.ic.ac.uk/hypermail/chemweb/ To (un)subscribe, mailto:majordomo@ic.ac.uk the following message; (un)subscribe chemweb List coordinator, Henry Rzepa (mailto:rzepa@ic.ac.uk)
participants (2)
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Dr. Wendy A. Warr
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Rzepa, Henry