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Hierarchical orthogonalization of descriptors (1997)

Klein, Douglas J. ; Randić, Milan ; Babić, Darko ; [et al.]

New York, NY : Wiley-Blackwell

International Journal of Quantum Chemistry 63 (1997), S. 215-222

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ISSN: 0020-7608

Keywords: connectivity basis ; orthogonalization ; molecular descriptors ; principal component analysis ; statistical correlations ; Chemistry ; Theoretical, Physical and Computational Chemistry

Source: Wiley InterScience Backfile Collection 1832-2000

Topics: Chemistry and Pharmacology

Notes: A novel hierarchical orthogonalization procedure is described for a set of partially ordered molecular descriptors to be used in making statistical correlations within a given data set. Relations to least-squares fitting and principal components analysis are noted. An illustrative application is made to alkane properties expanded in terms of subgraph counts. © 1997 John Wiley & Sons, Inc. Int J Quant Chem 63: 215-222, 1997

Additional Material: 4 Ill.

Type of Medium: Electronic Resource

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