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Hierarchical orthogonalization of descriptors
Author(s) -
Klein Douglas J.,
Randić Milan,
Babić Darko,
Lučić Bono,
Nikolić Sonja,
Trinajstić Nenad
Publication year - 1997
Publication title -
international journal of quantum chemistry
Language(s) - English
Resource type - Journals
SCImago Journal Rank - 0.484
H-Index - 105
eISSN - 1097-461X
pISSN - 0020-7608
DOI - 10.1002/(sici)1097-461x(1997)63:1<215::aid-qua22>3.0.co;2-9
Subject(s) - orthogonalization , set (abstract data type) , data set , molecular descriptor , mathematics , algorithm , statistical physics , computer science , quantitative structure–activity relationship , statistics , physics , machine learning , programming language
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