Chemical databases evaluated by order theoretical tools

Analytical and Bioanalytical Chemistry
K VoigtStefan Pudenz

Abstract

Data on environmental chemicals are urgently needed to comply with the future chemicals policy in the European Union. The availability of data on parameters and chemicals can be evaluated by chemometrical and environmetrical methods. Different mathematical and statistical methods are taken into account in this paper. The emphasis is set on a new, discrete mathematical method called METEOR (method of evaluation by order theory). Application of the Hasse diagram technique (HDT) of the complete data-matrix comprising 12 objects (databases) x 27 attributes (parameters + chemicals) reveals that ECOTOX (ECO), environmental fate database (EFD) and extoxnet (EXT)--also called multi-database databases--are best. Most single databases which are specialised are found in a minimal position in the Hasse diagram; these are biocatalysis/biodegradation database (BID), pesticide database (PES) and UmweltInfo (UMW). The aggregation of environmental parameters and chemicals (equal weight) leads to a slimmer data-matrix on the attribute side. However, no significant differences are found in the "best" and "worst" objects. The whole approach indicates a rather bad situation in terms of the availability of data on existing chemicals and hence an ala...Continue Reading

References

Feb 8, 2000·Journal of Chemical Information and Computer Sciences·K VoigtR Bruggemann
Jun 21, 2001·Journal of Chemical Information and Computer Sciences·J H VoigtM C Nicklaus
Aug 14, 2001·Journal of Chemical Information and Computer Sciences·R BrüggemannC E Steinberg
Oct 18, 2001·Journal of Chemical Information and Computer Sciences·F Cooke, H Schofield
Oct 16, 2002·Journal of Chemical Information and Computer Sciences·Dorte LercheOle John Nielsen
May 28, 2003·Journal of Chemical Information and Computer Sciences·Christian J A HeidornRoberta Bernasconi

❮ Previous
Next ❯

Citations

May 27, 2009·International Journal of Molecular Sciences·Lars Carlsen

❮ Previous
Next ❯

Related Concepts

Related Feeds

Bioremediation (ASM)

Bioremediation is the treatment and removal of harmful pollutants or contaminants through the use of microorganisms. Discover the latest research here.