中国激光, 2015, 42 (9): 0915003, 网络出版: 2015-09-06
基于广义Whittaker平滑器的拉曼光谱基线校正方法 下载: 677次
Baseline Correction Method for Raman Spectra Based on Generalized Whittaker Smoother
光谱学 基线校正 Whittaker平滑器 拉曼光谱 二阶导数谱 主成分分析 spectroscopy baseline correction Whittaker smoother Raman spectra second derivative spectra principal component analysis
摘要
拉曼光谱的频率、强度及偏振特性表征散射物质的独特性质,是研究物质结构及组成成分的特征光谱,因而得到了广泛应用。但是,基线漂移现象会给拉曼光谱的定量分析带来不利影响。为了校正拉曼光谱基线漂移,提出了一种结合导数谱峰检测与Whittaker 平滑器的基线校正算法。利用拉曼二阶导数光谱检测并标定谱峰区域;Whittaker平滑器结合标定信息计算非谱峰区域的拟合曲线,并同时对谱峰区域进行平滑插值,最终得到整个光谱的基线估计。将该算法应用于模拟和实际拉曼光谱进行基线校正,结果表明,算法可以同时实现光谱去噪与基线估计,而主成分分析结果的改善进一步验证了该算法的有效性。
Abstract
Raman spectrum is the characteristic spectrum for material structure and composition research as its frequency, intensity and polarization can characterize the peculiar properties of the scatterer, and thus it has been widely applied in many fields. However, the baseline drifting often occurs in the Raman spectrum and adversely affects its quantitative analysis. In order to eliminate the baseline drifting, a correction algorithm is presented, which combines the peak detection method based on derivative spectrum and the Whittaker smoother for baseline estimation. The spectral peak region is detected and identified utilizing the second derivatives. Then the Whittaker smoother calculates the curve fitting of the non- peak region combining the identification information, and interpolates the peak region baseline smoothly at the same time. The whole baseline estimation of the spectrum is obtained. The algorithm has been applied to simulated and actual Raman signals to correct the baseline drifting. The results show that the algorithm realizes spectral denoising and baseline estimation simultaneously. The improved analytical results of principal component analysis also verify its effect.
杨桂燕, 李路, 陈和, 陈思颖, 张寅超, 郭磐. 基于广义Whittaker平滑器的拉曼光谱基线校正方法[J]. 中国激光, 2015, 42(9): 0915003. Yang Guiyan, Li Lu, Chen He, Chen Siying, Zhang Yinchao, Guo Pan. Baseline Correction Method for Raman Spectra Based on Generalized Whittaker Smoother[J]. Chinese Journal of Lasers, 2015, 42(9): 0915003.