论文标题
Tikhonov和分数衍生工具对数据的平滑和分化,应用于晶体紫罗兰色染料的表面增强拉曼散射(SERS)光谱
Smoothing and differentiation of data by Tikhonov and fractional derivative tools, applied to surface-enhanced Raman scattering (SERS) spectra of crystal violet dye
论文作者
论文摘要
如拉曼光谱法中,作为分析设备的仪器响应所获得的所有信号都受到噪声的影响。拉曼散射是一个固有的弱过程,而噪声背景可能会导致误解。尽管使用金属纳米颗粒对拉曼信号的表面扩增已成为一种部分解决信噪问题的策略,但通过使用数学过滤器对拉曼光谱数据进行预处理已成为拉曼光谱分析的组成部分。在本文中,提出了一种在实验数据中去除随机噪声的修改方法。为了完善和改进Tikhonov方法作为滤波器,该方法包括解决方案的分数衍生物的欧几里得范围,作为Tikhonov函数中的附加标准。在此处使用的策略中,解决方案取决于正规化参数,$λ$,以及分数衍生订单$α$。正如将证明的那样,在此处介绍的算法时,可以获得无噪声的光谱而不会影响分子信号的保真度。在此替代方案中,分数衍生物是通常的Tikhonov方法的精细控制参数。提出的方法应用于模拟数据和晶体紫色染料在Ag纳米粒子胶体分散体中的表面增强的拉曼散射(SERS)光谱。
All signals obtained as instrumental response of analytical apparatus are affected by noise, as in Raman spectroscopy. Whereas Raman scattering is an inherently weak process, the noise background can lead to misinterpretations. Although surface amplification of the Raman signal using metallic nanoparticles has been a strategy employed to partially solve the signal-to-noise problem, the pre-processing of Raman spectral data through the use of mathematical filters has become an integral part of Raman spectroscopy analysis. In this paper, a Tikhonov modified method to remove random noise in experimental data is presented. In order to refine and improve the Tikhonov method as filter, the proposed method includes Euclidean norm of the fractional-order derivative of the solution as an additional criterion in Tikhonov function. In the strategy used here, the solution depends on the regularization parameter, $λ$, and on the fractional derivative order, $α$. As will be demonstrated, with the algorithm presented here, it is possible to obtain a noise free spectrum without affecting the fidelity of the molecular signal. In this alternative, the fractional derivative works as a fine control parameter for the usual Tikhonov method. The proposed method was applied to simulated data and to surface-enhanced Raman scattering (SERS) spectra of crystal violet dye in Ag nanoparticles colloidal dispersion.