Hierarchical orthogonalization of descriptors
Douglas J. KleinTheoretical Chemical Physics Group, Texas A & M University at Galveston, Galveston, Texas 77553-1675Milan RandiDepartment of Mathematics & Computer Science, Drake University, Des Moines, Iowa 50311Darko BabiThe Rugjer Bošković Institute, P.O. Box 1016, HR‐10001 Zagreb, The Republic of CroatiaBono Lu iThe Rugjer Bošković Institute, P.O. Box 1016, HR‐10001 Zagreb, The Republic of CroatiaSonja NikoliThe Rugjer Bošković Institute, P.O. Box 1016, HR‐10001 Zagreb, The Republic of CroatiaNenad TrinajstiThe Rugjer Bošković Institute, P.O. Box 1016, HR‐10001 Zagreb, The Republic of Croatia
1997en
ABI
Аннотация
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
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