Friday, June 25, 2004
article on 'Substance Databases and Structure Search Engines'
posted by Dana L. Roth
The server was having problems, but keep trying
The Challenges with Substance Databases and Structure Search Engines Helen Cooke, Damon D. Ridley Australian Journal of Chemistry, 2004, 57(5), 387-392 http://www.publish.csiro.au/?act=view_file&file_id=CH03315.pdf
provides a clear explanation of the problems caused by the variety of structural representations for non-valence bonded substances in SciFinder, Beilstein, Gmelin, etc. These substances include: alloys, catenanes, polymers, and salts. There are also issues of definition (such as when a substance is a co-ordination compound, or hydrate, or salt), and of bonding types (resonance, donor complexes and pi-complexes). There are further problems with: allotropes, isotopic forms, physical states, etc.
Cooke and Ridley discuss these problems, with examples from different databases, and their analysis is very much appreciated.