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Using inductive logic programming to discover knowledge hidden in chemical data

Bryant, CH, Adam, AE, Taylor, DR and Rowe, RC 1997, 'Using inductive logic programming to discover knowledge hidden in chemical data' , Chemometrics and Intelligent Laboratory Systems, 36 (2) , pp. 111-123.

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Abstract

This paper demonstrates how general purpose tools from the field of Inductive Logic Programming (ILP) can be applied to analytical chemistry. As far as these authors are aware, this is the first published work to describe the application of the ILP tool Golem to separation science. An outline of the theory of ILP is given, together with a description of Golem and previous applications of ILP. The advantages of ILP over classical machine induction techniques, such as the Top-Down-Induction-of-Decision-Tree family, are explained. A case-study is then presented in which Golem is used to induce rules which predict, with a high accuracy (82%), whether each of a series of attempted separations succeed or fail. The separation data was obtained from published work on the attempted separation of a series of 3-substituted phthalide enantiomer pairs on (R)-N-(3,5-dinitrobenzoyl)-phenylglycine.

Item Type: Article
Uncontrolled Keywords: inductive logic programming, golem
Themes: Subjects / Themes > Q Science > QA Mathematics > QA075 Electronic computers. Computer science
Subjects / Themes > Q Science > QD Chemistry
Subjects outside of the University Themes
Schools: Colleges and Schools > College of Science & Technology
Colleges and Schools > College of Science & Technology > School of Computing, Science and Engineering
Colleges and Schools > College of Science & Technology > School of Computing, Science and Engineering > Data Mining and Pattern Recognition Research Centre
Journal or Publication Title: Chemometrics and Intelligent Laboratory Systems
Publisher: Elsevier
Refereed: Yes
ISSN: 01697439
Related URLs:
Depositing User: Dr Chris H. Bryant
Date Deposited: 17 Feb 2009 14:56
Last Modified: 20 Aug 2013 15:56
URI: http://usir.eprints.org/id/eprint/1769

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