Hierarchical orthogonalization of descriptors Academic Article

abstract

• 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.

authors

• Klein, Douglas

published proceedings

• INTERNATIONAL JOURNAL OF QUANTUM CHEMISTRY

author list (cited authors)

• Klein, D. J., Randic, M., Babic, D., Lucic, B., Nikolic, S., & Trinajstic, N.

citation count

• 51

complete list of authors

• Klein, DJ||Randic, M||Babic, D||Lucic, B||Nikolic, S||Trinajstic, N

publication date

• January 1997

publisher

• Wiley  Publisher

published in

• INTERNATIONAL JOURNAL OF QUANTUM CHEMISTRY  Journal

keywords

• Connectivity Basis
• Molecular Descriptors
• Orthogonalization
• Principal Component Analysis
• Statistical Correlations

Digital Object Identifier (DOI)

• 10.1002/(SICI)1097-461X(1997)63:1<215::AID-QUA22>3.0.CO;2-9

start page

• 215

end page

• 222

volume

• 63

issue

• 1