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Volumn 13, Issue 3-4, 1999, Pages 473-489

Comparison of chemometric methods for prediction of rate constants and activation energies of radical addition reactions

(2) Héberger, Károly a Borosy, András Péter b

a CHEMICAL RESEARCH CENTER (Hungary)

b BUDAPEST UNIVERSITY OF TECHNOLOGY AND ECONOMICS (Hungary)

Author keywords

Artificial neural networks; Cross validation; Locally weighted regression; Multiple linear regression; Multivariate techniques; Principal component regression; QSAR model; Variable selection

Indexed keywords

ACTIVATION ENERGY; ADDITION REACTIONS; COMPUTATIONAL CHEMISTRY; ERRORS; FORECASTING; HYDROCARBONS; MEAN SQUARE ERROR; MOLECULAR GRAPHICS; NEURAL NETWORKS; PRINCIPAL COMPONENT ANALYSIS; RATE CONSTANTS;

CHEMOMETRIC METHOD; CROSS VALIDATION; LOCALLY WEIGHTED REGRESSION; MULTIPLE LINEAR REGRESSIONS; MULTIVARIATE TECHNIQUES; PRINCIPAL COMPONENT REGRESSION; PRINCIPAL COMPONENTS; QSAR MODEL; ROOT-MEAN-SQUARE ERROR OF PREDICTIONS; VARIABLES SELECTIONS;

MULTIPLE LINEAR REGRESSION;

EID: 0000938136 PISSN: 08869383 EISSN: None Source Type: Journal
DOI: 10.1002/(sici)1099-128x(199905/08)13:3/4<473::aid-cem558>3.3.co;2-n Document Type: Article

Times cited : (19)

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