An Interval-Based Index Structure for Structure Elucidation in Chemical Databases

Authors:
Sven Helmer
Affiliations:
University of London, Birkbeck College, London, United Kingdom
Venue:
IFSA '07 Proceedings of the 12th international Fuzzy Systems Association world congress on Foundations of Fuzzy Logic and Soft Computing
Year:
2007

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Abstract

We propose to adapt an interval-based index structure, Relational Interval trees, to support the process of determining the structure of an unknown chemical compound. Important information for retrieving relevant substructures that make up a compound can only be described in an imprecise way, resulting in interval-based values specifying chemical shifts. The access method was implemented on top of a commercial database system and evaluated experimentally. The results of these experiments show that Relational Interval trees are an efficient way of indexing data needed for structure elucidation.