Orthogonalization of block variables by subspace-projection for quantitative structure property relationship (QSPR) research

Yiping Du, Yizeng Liang*, Boyan Li, Chengjian Xu

*Bijbehorende auteur voor dit werk

    OnderzoeksoutputAcademicpeer review

    19 Citaten (Scopus)

    Samenvatting

    A subspace-projection method is developed to construct orthogonal block variable, which is originally from some kinds of series of topological indices or quantum chemical parameters. With the help of canonical correlation analysis, the orthogonal block variables were used to establish the structure-retention index correlation model. The regression of only few new orthogonal variables obtained by canonical correlation analysis against retention index shows significant improvement both in fitting and prediction ability of the correlation model. Moreover, the quantitative intercorrelation between the different block variables of topological indices can also be evaluated with the help of the subspace-projection technique proposed in this work.

    Originele taal-2English
    Pagina's (van-tot)993-1003
    Aantal pagina's11
    TijdschriftJournal of Chemical Information and Computer Sciences
    Volume42
    Nummer van het tijdschrift5
    DOI's
    StatusPublished - 1-sep-2002

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