Chemical Informatics Letters

Volume 5, Issue 5; November 2002

Editor: Jonathan M Goodman

NIST Chemical Kinetics Database
A compilation of kinetics data on gas-phase reactions covering gas-phase radical chemistry - public beta release 1.1. The NDRL/NIST compilation of kinetics data on solution-phase reactions is also available.

The International Spectroscopic Data Bank and Archive Project starting in 2002. Nearly all NMR, infra red and mass spectra are unavailable as there is no convenient way to archive this information in an accessible way. EuroSpec aims to change this. This may be compared with the Cambridge Crystallographic Database, which archives crystallographic data.

PubCrawler is a free "alerting" service that scans daily updates to the NCBI Medline (PubMed) and GenBank databases. Registration required. Run from the genetics department of Trinity College, Dublin, by Professor Ken Wolfe. Not to be confused with PubCrawler which provides a guide to beer.

XML 1.1
A new version of the XML standard has been proposed by the W3C. It has a minor incompatibility with XML1.0 which may benefit some. The new standard should follow the Unicode specification.

Prof Dr Hans Lohninger
Professor Lohninger's research at the Vienna Technical University concerns the utilization of computers in chemistry.

'Publishing at the cutting edge of Science and Technology'. Journals relevant to chemical informatics include: Journal of Theoretical and Computational Chemistry; International Journal of Nanoscience; The American Journal of Chinese Medicine; Journal of Bioinformatics and Computational Biology.

Donall MacDonaill
Lecturer in Physical Chemistry at Trinity College Dublin, whose interests include encodeing digital information on molecules. A recent analysis of information encoding in DNA has been published in Chem Comm 2002, 2062.

Stanford Peers
What is happening in peer-to-peer networking? This Stanford group is developing new techniques.

Located at the Center for Computational Visualisation at the University of Texas, the Shastra project (from the Sanskrit word for Science) covers various aspects of visualisation including the molecular world.

Bloomberg reports that the major database suppliers may lose some of their market to small cheap competitors: Oracle, IBM, Microsoft Challenged by Free Database Software. PostgreSQL is also mentioned.

The GeneWeaver project involves the development of a flexible system for automatic genome analysis and annotation. It has moved from Warwick, to Brunel, to Southampton and to HGMP. It is now at UCL, having left a trail of hyperlinks across the web.

Canada's most powerful computer
Uses the equivalent of over three years of CPU time every day to solve chemical problems. Eighteen universities, including Alberta, Guelph, etc. It is coordinated by chemistry professor Wolfgang Jaeger. An FAQ is available. The calculations will use MOLPRO

© 2002 J M Goodman, Cambridge
Cambridge Chemistry Home Page CIL Chemical Calculations Goodman Research Group Webmaster: J M Goodman