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Molecules 2015, 20(7), 12599-12622; doi:10.3390/molecules200712599

Simultaneous Fitting of Absorption Spectra and Their Second Derivatives for an Improved Analysis of Protein Infrared Spectra

1
Department of Biochemistry and Biophysics, Stockholm University, 10691 Stockholm, Sweden
2
Center for Structural Biology and Bioinformatics, Université Libre de Bruxelles, 1050 Brussels, Belgium
*
Author to whom correspondence should be addressed.
Academic Editor: Christian Huck
Received: 7 May 2015 / Revised: 6 July 2015 / Accepted: 7 July 2015 / Published: 10 July 2015
(This article belongs to the Special Issue Advances of Vibrational Spectroscopic Technologies in Life Sciences)
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Abstract

Infrared spectroscopy is a powerful tool in protein science due to its sensitivity to changes in secondary structure or conformation. In order to take advantage of the full power of infrared spectroscopy in structural studies of proteins, complex band contours, such as the amide I band, have to be decomposed into their main component bands, a process referred to as curve fitting. In this paper, we report on an improved curve fitting approach in which absorption spectra and second derivative spectra are fitted simultaneously. Our approach, which we name co-fitting, leads to a more reliable modelling of the experimental data because it uses more spectral information than the standard approach of fitting only the absorption spectrum. It also avoids that the fitting routine becomes trapped in local minima. We have tested the proposed approach using infrared absorption spectra of three mixed α/β proteins with different degrees of spectral overlap in the amide I region: ribonuclease A, pyruvate kinase, and aconitase. View Full-Text
Keywords: Fourier-transform infrared spectroscopy; FT-IR; curve fitting; amide I; secondary structure; second derivative Fourier-transform infrared spectroscopy; FT-IR; curve fitting; amide I; secondary structure; second derivative
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This is an open access article distributed under the Creative Commons Attribution License which permits unrestricted use, distribution, and reproduction in any medium, provided the original work is properly cited. (CC BY 4.0).

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Baldassarre, M.; Li, C.; Eremina, N.; Goormaghtigh, E.; Barth, A. Simultaneous Fitting of Absorption Spectra and Their Second Derivatives for an Improved Analysis of Protein Infrared Spectra. Molecules 2015, 20, 12599-12622.

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