Molecular data-mining: a challenge for chemometrics

The discipline of chemometrics is rooted in analytical chemistry. Currently , however, the application range of chemometrical techniques is being widen ed to molecular questions as well, addressing molecular conformations and b ehaviour. With the increasing availability of databases through the world-w ide web, the need for techniques that help extracting information from data is greater than ever. This problem is generally termed data-mining. Severa l aspects of the application of chemometrics in this domain are highlighted and a worked example is given. (C) 1999 Elsevier Science B.V. All rights r eserved.