Please use this identifier to cite or link to this item: https://doi.org/10.1002/jcc.10080
Title: Pure component spectral reconstruction from mixture data using SVD, global entropy minimization, and simulated annealing. Numerical investigations of admissible objective functions using a synthetic 7-species data set
Authors: Widjaja, E.
Garland, M. 
Keywords: Entropy minimization
Global optimization
Pure component spectral reconstruction
Simulated annealing
Singular value decomposition
Issue Date: 15-Jul-2002
Citation: Widjaja, E., Garland, M. (2002-07-15). Pure component spectral reconstruction from mixture data using SVD, global entropy minimization, and simulated annealing. Numerical investigations of admissible objective functions using a synthetic 7-species data set. Journal of Computational Chemistry 23 (9) : 911-919. ScholarBank@NUS Repository. https://doi.org/10.1002/jcc.10080
Abstract: A combination of singular value decomposition, entropy minimization, and simulated annealing was applied to a synthetic 7-species spectroscopic data set with added white noise. The pure spectra were highly overlapping. Global minima for selected objective functions were obtained for the transformation of the first seven right singular vectors. Simple Shannon type entropy functions were used in the objective functions and realistic physical constraints were imposed in the penalties. It was found that good first approximations for the pure component spectra could be obtained without the use of any a priori information. The present method out performed the two widely used routines, namely Simplisma and OPA-ALS, as well as IPCA. These results indicate that a combination of SVD, entropy minimization, and simulated annealing is a potentially powerful tool for spectral reconstructions from large real experimental systems.
Source Title: Journal of Computational Chemistry
URI: http://scholarbank.nus.edu.sg/handle/10635/92292
ISSN: 01928651
DOI: 10.1002/jcc.10080
Appears in Collections:Staff Publications

Show full item record
Files in This Item:
There are no files associated with this item.

SCOPUSTM   
Citations

30
checked on Oct 29, 2020

WEB OF SCIENCETM
Citations

31
checked on Oct 29, 2020

Page view(s)

61
checked on Oct 11, 2020

Google ScholarTM

Check

Altmetric


Items in DSpace are protected by copyright, with all rights reserved, unless otherwise indicated.