Repozytorium

Optimization of spectral band envelopes with the use of variable metric methods.

Autorzy

G. C. Wycisk

Jerzy P. Hawranek

Rok wydania

1995

Czasopismo

Computers and Chemistry

Numer woluminu

19

Strony

337-342

DOI

10.1016/0097-8485(95)93590-W

Kolekcja

Naukowa

Język

Angielski

Typ publikacji

Artykuł

Streszczenie

A comparative study of the efficiency of 11 iterative algorithms, belonging to the class of variable metric methods was carried out, in application to the problem of optimization of spectral band envelopes. The combination of these 11 correction algorithms with 5 various 1-D minimization methods yielded an ensemble of 55 computational procedures, which were programmed in Turbo Pascal and—independently —in C++. The efficiency of the methods was tested on 33 simulated and experimental band envelopes, with the number of bands ranging from 1 to 20, amounting to 4–80 optimized band parameters.The detailed analysis of the obtained results indicates the best performance of the Goldfarb II algorithm, combined with the geometrical contraction/expansion minimization method with Goldstein's test. Very good performance is shown also by the Davidon-Fletcher-Powell method, the Broyden-Fletcher-Goldfarb-Shanno method and the unified Fletcher algorithm.

Adres publiczny

https://doi.org/10.1016/0097-8485(95)93590-W

Strona internetowa wydawcy

http://www.elsevier.com