期刊
VIBRATIONAL SPECTROSCOPY
卷 47, 期 1, 页码 66-69出版社
ELSEVIER
DOI: 10.1016/j.vibspec.2008.02.009
关键词
curve fitting; asymmetric lineshape; infrared spectra
Almost exclusively, lineshape functions used to model infrared (IR) absorption peaks are based on symmetric frequency distributions. However, in complex systems such as large biological macromolecules in aqueous solutions, the distribution of vibrational frequencies may in fact be asymmetric. In this communication, we show that asymmetry can be introduced to the standard symmetric Lorentzian and Gaussian lineshapes using a simple, easy to implement method. Our technique involves replacing the static width parameter of the symmetric profiles with a smoothly varying function that is wave number dependent. In this way, the width varies across the IR band resulting in an asymmetric peak. In our model, the width varies sigmoidally with wave number. As a demonstration, we fit experimental spectra of adenosine T-monophosphate (AMP). (C) 2008 Elsevier B.V. All rights reserved.
作者
我是这篇论文的作者
点击您的名字以认领此论文并将其添加到您的个人资料中。
推荐
暂无数据