The morphological score and its application to chemical rank determination
Most spectra with structural information are smooth. Making use of this feature, a new procedure is proposed for automatic chemical rank determination. In order to avoid accumulation of noise, key spectra instead of the full matrix are analyzed in the procedure. A simplified morphological factor, morphological score (MS), is proposed. The noise level of morphological analysis is established with the help of F-test. The proposed procedure was successfully applied in the study of self-association behavior of alcohol. Results show that two classes of aggregates contribute to near infrared (NTR) spectra besides the monomer. Data sets produced by other techniques were also tested. (C) 2000 Elsevier Science B.V. All rights reserved.
chemical rank morphological analysis self-association alcohol heteroscedastic noise nir