Curve-fitting of Fourier manipulated spectra comprising apodization, smoothing, derivation and deconvolution

V. íctor A. Lórenz-Fonfría; Esteve Padrós

doi:https://doi.org/10.1016/j.saa.2004.01.008

Curve-fitting of Fourier manipulated spectra comprising apodization, smoothing, derivation and deconvolution

V. íctor A. Lórenz-Fonfría, Esteve Padrós

Department of Biochemistry and Molecular Biology

Research output: Contribution to journal › Article › Research › peer-review

35 Citations (Scopus)

Abstract

We present a general method for curve-fitting Fourier manipulated spectra, comprising apodized, smoothed, derivatised and deconvoluted spectra. The analytical expressions of Fourier manipulated bands in the spectral domain, needed for the curve-fitting, are usually very complex or do not even exist; hence an accurate curve-fit of Fourier manipulated spectra becomes unfeasible. Our strategy is to construct both the model and their derivatives in the Fourier domain, where they have simple and general expressions, and then Fourier transform them back to the spectral domain. The first benefit of this approach is the accurate curve-fitting of Fourier deconvoluted spectra, a main step in the secondary structure estimation of proteins by FTIR spectroscopy. © 2004 Elsevier B.V. All rights reserved.

Original language	English
Pages (from-to)	2703-2710
Journal	Spectrochimica Acta - Part A: Molecular and Biomolecular Spectroscopy
Volume	60
DOIs	https://doi.org/10.1016/j.saa.2004.01.008
Publication status	Published - 1 Oct 2004

Keywords

Curve-fitting
Deconvolution
Derivation
Infrared
Resolution enhancement
Smoothing

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title = "Curve-fitting of Fourier manipulated spectra comprising apodization, smoothing, derivation and deconvolution",

abstract = "We present a general method for curve-fitting Fourier manipulated spectra, comprising apodized, smoothed, derivatised and deconvoluted spectra. The analytical expressions of Fourier manipulated bands in the spectral domain, needed for the curve-fitting, are usually very complex or do not even exist; hence an accurate curve-fit of Fourier manipulated spectra becomes unfeasible. Our strategy is to construct both the model and their derivatives in the Fourier domain, where they have simple and general expressions, and then Fourier transform them back to the spectral domain. The first benefit of this approach is the accurate curve-fitting of Fourier deconvoluted spectra, a main step in the secondary structure estimation of proteins by FTIR spectroscopy. {\textcopyright} 2004 Elsevier B.V. All rights reserved.",

keywords = "Curve-fitting, Deconvolution, Derivation, Infrared, Resolution enhancement, Smoothing",

author = "L{\'o}renz-Fonfr{\'i}a, {V. {\'i}ctor A.} and Esteve Padr{\'o}s",

year = "2004",

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doi = "https://doi.org/10.1016/j.saa.2004.01.008",

language = "English",

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journal = "Spectrochimica Acta - Part A: Molecular and Biomolecular Spectroscopy",

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T1 - Curve-fitting of Fourier manipulated spectra comprising apodization, smoothing, derivation and deconvolution

AU - Lórenz-Fonfría, V. íctor A.

AU - Padrós, Esteve

PY - 2004/10/1

Y1 - 2004/10/1

N2 - We present a general method for curve-fitting Fourier manipulated spectra, comprising apodized, smoothed, derivatised and deconvoluted spectra. The analytical expressions of Fourier manipulated bands in the spectral domain, needed for the curve-fitting, are usually very complex or do not even exist; hence an accurate curve-fit of Fourier manipulated spectra becomes unfeasible. Our strategy is to construct both the model and their derivatives in the Fourier domain, where they have simple and general expressions, and then Fourier transform them back to the spectral domain. The first benefit of this approach is the accurate curve-fitting of Fourier deconvoluted spectra, a main step in the secondary structure estimation of proteins by FTIR spectroscopy. © 2004 Elsevier B.V. All rights reserved.

AB - We present a general method for curve-fitting Fourier manipulated spectra, comprising apodized, smoothed, derivatised and deconvoluted spectra. The analytical expressions of Fourier manipulated bands in the spectral domain, needed for the curve-fitting, are usually very complex or do not even exist; hence an accurate curve-fit of Fourier manipulated spectra becomes unfeasible. Our strategy is to construct both the model and their derivatives in the Fourier domain, where they have simple and general expressions, and then Fourier transform them back to the spectral domain. The first benefit of this approach is the accurate curve-fitting of Fourier deconvoluted spectra, a main step in the secondary structure estimation of proteins by FTIR spectroscopy. © 2004 Elsevier B.V. All rights reserved.

KW - Curve-fitting

KW - Deconvolution

KW - Derivation

KW - Infrared

KW - Resolution enhancement

KW - Smoothing

U2 - https://doi.org/10.1016/j.saa.2004.01.008

DO - https://doi.org/10.1016/j.saa.2004.01.008

M3 - Article

VL - 60

SP - 2703

EP - 2710

JO - Spectrochimica Acta - Part A: Molecular and Biomolecular Spectroscopy

JF - Spectrochimica Acta - Part A: Molecular and Biomolecular Spectroscopy

SN - 1386-1425

ER -