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 widened to molecular questions as well, addressing molecular conformations and behaviour. With the increasing availability of databases through the world-wide web, the need for techniques that help extracting information from data is greater than ever. This problem is generally termed data-mining. Several aspects of the application of chemometrics in this domain are highlighted and a worked example is given.