Chemical Informatics Letters

Volume 7, Issue 5; November 2003

Editor: Jonathan M Goodman

An open-source, open-content database for chemistry structures and their NMR data, developed at the Max Planck Institute for Chemical Ecology, by Christoph Steinbeck, who is now at the University of Cologne. Submission of data is open, but peer reviewed and the database contains over 5000 spectra - and fewer compounds - submitted by fewer than 20 people. NMRShiftDB allows for searching for (sub-)spectra, (sub-)structures and other properties. The database has been described in a recent publication: J. Chem. Inf. Comp. Sci. 2003, 43, 1733-1739.

A Genetics and Biotech Information Network, run from the Department of Genetic Engineering at the Jordan University of Science and Technology.

The British Library
The British Library, together with the Cambridge, Oxford, and Trinity College Dublin University libraries and the national libraries of Scotland and Wales are legal deposit libraries, and so publishers are obliged to send a copy of their publications to these libraries on request. This has not covered electronic information, but a new Act will extend this to some non-print information including CD-ROMS and on-line resources. The bill has passed the committee stage and now goes on to the report stage.

Institute for Molecular Manufacturing [IMM]
This non-profit organisation, founded in 1991, carries out research in molecular nanotechnology.

Web links in scholarly publications
Increasingly, scientific publications include URLs amongst their references, but these do not have the same longevity has published papers - indeed they may no longer work by the time the paper is published. A recent paper in Science (Robert P. Dellavalle, et al. Science 2003, 302, #5646, 787-788) showed that 13 % of links were broken 27 months after publication. How will scholars of the future be able to interpret papers depending on links to inaccessible information.

EMBOSS is the European Molecular Biology Open Software Suite and contains many useful bioinformatics programs, written in C and available for most Unix and related platforms.

Cell Illustrator
Gene Networks and FQS Poland have developed a program called Cell Illustrator - a tool for constructing pathway models and simulating pathway mechanisms of action of both baseline and abnormal conditions.

Sigma Aldrich online NMR and IR spectra
The on-line Sigma Aldrich catalogue includes free access to PDF versions of some spectra for their compounds. Free spectral data is also available from National Institute of Advanced Industrial Science and Technology (AIST) in Japan, which has a database of spectra for organic compounds, Thermo-Galactic, and the NIST Chemistry Web book.

Warr Zone
Dr Wendy Warr's web site has a report on Chemical Information at the 225th ACS national meeting, and a new list of e-Commerce resources for Combinatorial Chemistry and High Throughput Screening.

Wiki, the Hawaiian word for quick, is a way of running a web site which can be interactively updated by many people. A Chemistry Encyclopedia is being developed with this technology. Programs to set up a Wiki are available at SourceForge. An underlying MySQL database is presented as web pages, and changes are logged, so it is possible to go back to earlier versions of each page in case something inappropriate is added, or useful information lost.

Problems in scholarly communication
A view from Cornell University Library - journal costs are increasing far faster than inflation. This could be approached by relying less on commercial publishers, and developing new methods for the exchange of scholarly information.

Solubility from NIST
International Union for Pure and Applied Chemistry (IUPAC)-National Institute of Standards and Technology (NIST) Solubility Data Series is now available online and contains over 30 000 solubility measurements.

© 2003 J M Goodman, Cambridge
Cambridge Chemistry Home Page CIL Chemical Calculations Goodman Research Group Webmaster: J M Goodman