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

  • Sven Helmer
Part of the Lecture Notes in Computer Science book series (LNCS, volume 4529)

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.

Keywords

Structure Elucidation Nuclear Magnetic Resonance Spectroscopy Interval Tree Point Query Vector Approach 
These keywords were added by machine and not by the authors. This process is experimental and the keywords may be updated as the learning algorithm improves.

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Copyright information

© Springer Berlin Heidelberg 2007

Authors and Affiliations

  • Sven Helmer
    • 1
  1. 1.University of London, Birkbeck College, LondonUnited Kingdom

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