Lórenz-Fonfría Víctor A, Padrós Esteve
Unitat de Biofísica, Departament de Bioquímica i de Biologia Molecular, Facultat de Medicina, Universitat Autònoma de Barcelona. 08193 Bellaterra, Barcelona, Spain.
Spectrochim Acta A Mol Biomol Spectrosc. 2004 Oct;60(12):2703-10. doi: 10.1016/j.saa.2004.01.008.
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.
我们提出了一种用于对傅里叶变换处理后的光谱进行曲线拟合的通用方法，这些光谱包括经过变迹、平滑、求导和去卷积处理的光谱。曲线拟合所需的光谱域中傅里叶变换处理后的谱带的解析表达式通常非常复杂，甚至不存在；因此，对傅里叶变换处理后的光谱进行精确的曲线拟合变得不可行。我们的策略是在傅里叶域中构建模型及其导数，在该域中它们具有简单通用的表达式，然后将它们傅里叶变换回光谱域。这种方法的第一个优点是能够对傅里叶去卷积光谱进行精确的曲线拟合，这是通过傅里叶变换红外光谱法估计蛋白质二级结构的一个主要步骤。
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