动态移动最小二乘多项式平滑的拉曼全自动基线校正算法

基线漂移是目前光谱仪收集拉曼光谱时难以避免的现象。在应用拉曼光谱进行定性、定量分析过程中, 基线漂移会给光谱分析带来不利影响, 为增强分析结果的准确性和稳定性, 需要对拉曼光谱进行基线校正预处理。为了校正基线漂移, 提出一种动态移动最小二乘多项式平滑(DMSG)的方法拟合背景基线, 自动识别原始光谱的谱峰区域和非谱峰区域的子区间, 从而在每个拉曼光谱子区间中自动控制平滑迭代次数与窗口宽度, 逐渐将拉曼谱峰数值逐渐拉低到与基线同等量级, 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, 结果表明该算法无论对模拟的拉曼光谱还是真实拉曼光谱, 都有较好的基线校正效果, 为进一步分析光谱数据提供更准确的信息, 是一种可行的基线校正方法。

Abstract

The baseline drift is an unavoidable phenomenon in the collection of Raman spectrum. In the process of qualitative and quantitative analysis of Raman spectrum, the baseline drift can adversely affect spectrum analysis. To improve the accuracy and stability of the analysis results, baseline correction pretreatment of Raman spectra is required. In order to correct the baseline drift, a dynamic moving Savitzky-Golay algorithm(DMSG)is proposed to fit the background baseline to automatically identify the spectral peak region of the original spectrum and the subinterval of the non spectral peak region, thus the number of smooth iterations and the window width are automatically controlled in each Raman spectral subinterval, and the Raman peak is gradually reduced to the same order as the baseline, finally the baseline of the entire spectrum is estimated. The algorithm is applied to the simulation and real Raman spectrum for baseline correction. The results show that the algorithm has a better baseline correction effect both for the simulated Raman spectrum and the real Raman spectrum. It is a feasible baseline correction method to provide more accurate information for further analysis of the spectrum data.

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马真, 马恩, 熊飞兵, 许国澎, 李冲. 动态移动最小二乘多项式平滑的拉曼全自动基线校正算法[J]. 应用激光, 2017, 37(4): 614. Ma Zhen, Ma En, Xiong Feibing, Xu Guopeng, Li Chong. Dynamic Moving Savitzky-Golay Smoothing Algorithm for the Raman Spectrum Automatic Baseline Correction[J]. APPLIED LASER, 2017, 37(4): 614.

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