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首页> 外文期刊>Applied Spectroscopy: Society for Applied Spectroscopy >Maximum Entropy Deconvolution of Infrared Spectra: Use of a Novel Entropy Expression Without Sign Restriction
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Maximum Entropy Deconvolution of Infrared Spectra: Use of a Novel Entropy Expression Without Sign Restriction

机译：红外光谱的最大熵解卷积：无符号限制的新型熵表达式的使用

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摘要

Absorbance and difference infrared spectra are often acquired aiming to characterize protein structure and structural changes of proteins upon ligand binding, as well as for many other chemical and biochemical studies. Their analysis requires as a first step the identification of the component bands (number, position, and area) and as a second step their assignment. The first step of the analysis is challenged by the habitually strong band overlap in infrared spectra. Therefore, it is useful to make use of a mathematical method able to narrow the component bands to the extent to eliminate, or at least reduce, the band overlap. Additionally, to be of general applicability this method should permit negative values for the solution. We present a maximum entropy deconvolution approach for the band-narrowing of absorbance and difference spectra showing the required characteristics, which uses the generalized negative Burg-entropy (Itakura-Saito discrepancy) generalized for difference spectra. We present results on synthetic noisy absorbance and difference spectra, as well as on experimental infrared spectra from the membrane protein bacteriorhodopsin.
机译：经常获得吸光度和红外光谱，旨在表征配体结合后蛋白质的结构和蛋白质的结构变化，以及许多其他化学和生化研究。他们的分析要求第一步是识别组成区域（数量，位置和面积），第二步是对其进行分配。分析的第一步受到红外光谱中习惯性强的谱带重叠的挑战。因此，利用能够使分量带变窄以消除或至少减小带重叠的程度的数学方法是有用的。另外，为了具有通用性，该方法应允许溶液的值为负。我们提出了一种最大熵反卷积方法，用于缩小吸收度和显示所需特征的差异光谱，该方法使用了对差异光谱进行广义化的广义负Burg熵（Itakura-Saito差异）。我们提出了合成噪声吸收和差异光谱，以及膜蛋白细菌视紫红质的实验红外光谱的结果。

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