激光拉曼光谱解谱和处理的方法研究  

Spectrum Interpretation and Processing of Laser Raman Spectroscopy

作　　者：薛晓康 李晓宇[1,2] 丁卯 XUE Xiaokang;LI Xiaoyu;DING Mao(Research Center of Shanghai Chemical Public Safety Technology,Shanghai 200062,China;Testing Center of Shanghai Research Institute of Chemical Industry,Shanghai 200062,China)

机构地区：[1]上海化学品公共安全工程技术研究中心,上海200062 [2]上海化工研究院检测中心,上海200062

出　　处：《中国无机分析化学》2018年第2期66-70,共5页Chinese Journal of Inorganic Analytical Chemistry

基　　金：十三五国家重点研发计划课题(2016YFC0801304)资助

摘　　要：研究一种拉曼光谱解谱和处理的方法。以化学计量学为基础,信号处理技术为工具,配合计算机算法的数据处理方法。具体为基线校正:对拉曼光谱原始信号进行基于自适应迭代重加权惩罚最小二乘法的基线校正;平滑:对进行完基线校正的拉曼光谱信号进行基于惩罚最小二乘法的平滑;峰检测:对进行完基线校正和平滑的信号进行基于连续小波变换的峰检测。这种基于惩罚最小二乘法的光谱平滑具有快速,可以连续控制平滑度并且可以进行交叉验证得到最客观的平滑值。改善了基于非对称最小二乘法的传统基线校正方法的两个缺陷。同时,基于连续小波变换的峰检测算法可以自动地并且同时考虑峰形和峰高对峰进行检测,最大限度地降低了峰检测假阳性的概率。In this paper,interpretation and processing of Raman spectrum based on chemometrics,signal processing and data algorithm techniques is presented.Specifically,baseline of Raman spectrum was corrected based on adaptive iterative reweighted penalized least-squares method(airPLS)prior to smoothening with penalized least-square method.The peak of baseline corrected and smoothed spectrum was detected by continuous wavelet transform(CWT).The penalized least-square method performs rapid smoothing with continuous control which allows cross-validation to select the most objective smoothing parameter correcting two drawbacks of traditional baseline correction method based on asymmetric least-squares.The peak detection algorithm based on CWT can automatically detect the peak shape and height greatly reducing false positives of peak detection.

关 键 词：自适应迭代重加权惩罚最小二乘法 基线校正 平滑 基于连续小波变换的峰检测 

分 类 号：O657.37[理学—分析化学]