• Substructural analysis techniques for structure-property correlation within computerised chemical information systems

    Author(s):
    David Bawden (see profile)
    Date:
    1978
    Group(s):
    CityLIS
    Subject(s):
    Information science
    Item Type:
    Thesis
    Institution:
    Sheffield University
    Tag(s):
    Chemistry, Statistics, Data analysis
    Permanent URL:
    http://dx.doi.org/10.17613/M6R92T
    Abstract:
    This PhD thesis, now largely of historical interest, describes a then-novel method of substructural analysis of chemical structure representations, with potential application in structure-property correlation and information retrieval within chemical information systems. Structural features are generated from Wiswesser Line Notation representations of structure, using programmes written in the COBOL language, and used as variables in multiple regression and cluster analysis applications. The methods are applied to both structurally similar and structurally diverse sets of compounds, with physical, biological and toxicological properties.
    Notes:
    This is an unpublished PhD thesis from Sheffield University, dating from 1978. The original typewritten text has been scanned in.
    Metadata:
    Status:
    Published
    Last Updated:
    6 years ago
    License:
    Attribution-ShareAlike
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