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A Critical Evaluation and Modification of the Padé–Laplace Method for Deconvolution of Viscoelastic Spectra

This paper shows that using the Padé–Laplace (PL) method for deconvolution of multi-exponential functions (stress relaxation of polymers) can produce ill-conditioned systems of equations. Analysis of different sets of generated data points from known multi-exponential functions indicates that by inc...

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Autores principales: Shams Es-haghi, Siamak, Gardner, Douglas J.
Formato: Online Artículo Texto
Lenguaje:English
Publicado: MDPI 2021
Materias:
Acceso en línea:https://www.ncbi.nlm.nih.gov/pmc/articles/PMC8399929/
https://www.ncbi.nlm.nih.gov/pubmed/34443425
http://dx.doi.org/10.3390/molecules26164838
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author Shams Es-haghi, Siamak
Gardner, Douglas J.
author_facet Shams Es-haghi, Siamak
Gardner, Douglas J.
author_sort Shams Es-haghi, Siamak
collection PubMed
description This paper shows that using the Padé–Laplace (PL) method for deconvolution of multi-exponential functions (stress relaxation of polymers) can produce ill-conditioned systems of equations. Analysis of different sets of generated data points from known multi-exponential functions indicates that by increasing the level of Padé approximants, the condition number of a matrix whose entries are coefficients of a Taylor series in the Laplace space grows rapidly. When higher levels of Padé approximants need to be computed to achieve stable modes for separation of exponentials, the problem of generating matrices with large condition numbers becomes more pronounced. The analysis in this paper discusses the origin of ill-posedness of the PL method and it was shown that ill-posedness may be regularized by reconstructing the system of equations and using singular value decomposition (SVD) for computation of the Padé table. Moreover, it is shown that after regularization, the PL method can deconvolute the exponential decays even when the input parameter of the method is out of its optimal range.
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spelling pubmed-83999292021-08-29 A Critical Evaluation and Modification of the Padé–Laplace Method for Deconvolution of Viscoelastic Spectra Shams Es-haghi, Siamak Gardner, Douglas J. Molecules Article This paper shows that using the Padé–Laplace (PL) method for deconvolution of multi-exponential functions (stress relaxation of polymers) can produce ill-conditioned systems of equations. Analysis of different sets of generated data points from known multi-exponential functions indicates that by increasing the level of Padé approximants, the condition number of a matrix whose entries are coefficients of a Taylor series in the Laplace space grows rapidly. When higher levels of Padé approximants need to be computed to achieve stable modes for separation of exponentials, the problem of generating matrices with large condition numbers becomes more pronounced. The analysis in this paper discusses the origin of ill-posedness of the PL method and it was shown that ill-posedness may be regularized by reconstructing the system of equations and using singular value decomposition (SVD) for computation of the Padé table. Moreover, it is shown that after regularization, the PL method can deconvolute the exponential decays even when the input parameter of the method is out of its optimal range. MDPI 2021-08-10 /pmc/articles/PMC8399929/ /pubmed/34443425 http://dx.doi.org/10.3390/molecules26164838 Text en © 2021 by the authors. https://creativecommons.org/licenses/by/4.0/Licensee MDPI, Basel, Switzerland. This article is an open access article distributed under the terms and conditions of the Creative Commons Attribution (CC BY) license (https://creativecommons.org/licenses/by/4.0/).
spellingShingle Article
Shams Es-haghi, Siamak
Gardner, Douglas J.
A Critical Evaluation and Modification of the Padé–Laplace Method for Deconvolution of Viscoelastic Spectra
title A Critical Evaluation and Modification of the Padé–Laplace Method for Deconvolution of Viscoelastic Spectra
title_full A Critical Evaluation and Modification of the Padé–Laplace Method for Deconvolution of Viscoelastic Spectra
title_fullStr A Critical Evaluation and Modification of the Padé–Laplace Method for Deconvolution of Viscoelastic Spectra
title_full_unstemmed A Critical Evaluation and Modification of the Padé–Laplace Method for Deconvolution of Viscoelastic Spectra
title_short A Critical Evaluation and Modification of the Padé–Laplace Method for Deconvolution of Viscoelastic Spectra
title_sort critical evaluation and modification of the padé–laplace method for deconvolution of viscoelastic spectra
topic Article
url https://www.ncbi.nlm.nih.gov/pmc/articles/PMC8399929/
https://www.ncbi.nlm.nih.gov/pubmed/34443425
http://dx.doi.org/10.3390/molecules26164838
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