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Towards an expert system for enantioseparations: induction of rules using machine learning

Bryant, CH, Adam, AE, Taylor, DR and Rowe, RC 1996, 'Towards an expert system for enantioseparations: induction of rules using machine learning' , Chemometrics and Intelligent Laboratory Systems, 34 (1) , pp. 21-40.

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    Abstract

    A commercially available machine induction tool was used in an attempt to automate the acquisition of the knowledge needed for an expert system for enantioseparations by High Performance Liquid Chromatography using Pirkle-type chiral stationary phases (CSPs). Various rule-sets were induced that recommended particular CSP chiral selectors based on the structural features of an enantiomer pair. The results suggest that the accuracy of the optimal rule-set is 63% + or - 3% which is more than ten times greater than the accuracy that would have resulted from a random choice.

    Item Type: Article
    Uncontrolled Keywords: expert systems, enantioseparations, machine learning
    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 15:25
    Last Modified: 20 Aug 2013 16:56
    URI: http://usir.salford.ac.uk/id/eprint/1772

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