Comparison of spectroscopic techniques for determination of protein secondary structure

IF 4.3 2区化学 Q1 SPECTROSCOPY

Spectrochimica Acta Part A: Molecular and Biomolecular Spectroscopy Pub Date : 2025-05-05 DOI:10.1016/j.saa.2025.126345

Andreas Schwaighofer, Heinz Anderle, Martin Lemmerer

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Abstract

Determination of the protein secondary structure is a key task in academic and industrial fields related to biotechnology and the pharmaceutical sciences. Spectroscopic techniques offer the potential for rapid estimation of individual shares of secondary structures. In this work, 17 model proteins with known secondary structure were analysed by infrared (IR), Raman, far-UV circular dichroism (CD) spectroscopy and polarimetry. The recorded spectra were evaluated using PLS analysis (IR, Raman) and multiple dedicated algorithms (far-UV CD). Resulting figures of merit were compared and the application parameters of each spectroscopic technique were discussed. The best results were obtained from PLS models of IR and Raman spectra for the estimation of α-helix and β-sheet secondary structures. Far-UV CD spectroscopy combined with the CONTINLL algorithm achieved good figures of merit for α-helix and β-sheet. Polarimetry was shown to give good results for the analysis of α-helix.

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测定蛋白质二级结构的光谱技术比较

蛋白质二级结构的测定是与生物技术和制药科学相关的学术和工业领域的关键任务。光谱技术提供了快速估计二级结构单个部分的潜力。采用红外（IR）、拉曼（Raman）、远紫外圆二色（CD）光谱和偏振法对17种已知二级结构的模型蛋白进行了分析。使用PLS分析（IR, Raman）和多种专用算法（远紫外CD）对记录的光谱进行评估。比较了所得的优劣值，讨论了各种光谱技术的应用参数。用红外光谱和拉曼光谱的PLS模型估计α-螺旋和β-片状二级结构的结果最好。远紫外CD光谱结合CONTINLL算法对α-螺旋和β-薄片获得了较好的优值。旋光法对α-螺旋结构的分析结果较好。

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来源期刊

Spectrochimica Acta Part A: Molecular and Biomolecular Spectroscopy 物理-光谱学

CiteScore

8.40

自引率

11.40%

发文量

1364

审稿时长

40 days

期刊介绍： Spectrochimica Acta, Part A: Molecular and Biomolecular Spectroscopy (SAA) is an interdisciplinary journal which spans from basic to applied aspects of optical spectroscopy in chemistry, medicine, biology, and materials science. The journal publishes original scientific papers that feature high-quality spectroscopic data and analysis. From the broad range of optical spectroscopies, the emphasis is on electronic, vibrational or rotational spectra of molecules, rather than on spectroscopy based on magnetic moments. Criteria for publication in SAA are novelty, uniqueness, and outstanding quality. Routine applications of spectroscopic techniques and computational methods are not appropriate. Topics of particular interest of Spectrochimica Acta Part A include, but are not limited to: Spectroscopy and dynamics of bioanalytical, biomedical, environmental, and atmospheric sciences, Novel experimental techniques or instrumentation for molecular spectroscopy, Novel theoretical and computational methods, Novel applications in photochemistry and photobiology, Novel interpretational approaches as well as advances in data analysis based on electronic or vibrational spectroscopy.