CAJ | 학술논문

Raman光谱分析中，由于仪器光谱分辨率的限制和复杂的目标成分，经常存在着谱峰重叠现象。容易导致谱峰参数提取乃至样品成分分析错误，更为现场光谱的自动分析处理增加了难度。重叠光谱峰的识别已成为现场光谱学处理的难点，针对这个问题，建立了一套自动识别重叠谱峰的方法：以多个高斯峰的组合作为重叠光谱解析模型，首先以对称零面积变换寻峰方法确定高斯峰的个数和初步的峰位、峰高、宽度参数，并以Levenberg‐Marquardt方法对获得的初始高斯峰参数进行拟合优化，最终获得各个独立谱峰的拟合参数。对该方法进行了测试，其中以仿真数据进行的算法实验证明，对称零面积变换寻峰获得的初始参数与真实值较为接近，在此基础上进行的参数优化收敛速度快，对峰参数的提取可获得较高的准确度；以具有不同信噪比的实测Raman光谱数据进行的算法实验证明，该方法可以适用于信噪比在较大范围变化的信号，但对信噪比过低的实测信号则容易产生虚假峰和漏峰。研究证明，以对称零面积变换寻峰结合L‐M 拟合自动识别重叠光谱峰的方法具有一定的实用价值。
Raman광보분석중，유우의기광보분변솔적한제화복잡적목표성분，경상존재착보봉중첩현상。용역도치보봉삼수제취내지양품성분분석착오，경위현장광보적자동분석처리증가료난도。중첩광보봉적식별이성위현장광보학처리적난점，침대저개문제，건립료일투자동식별중첩보봉적방법：이다개고사봉적조합작위중첩광보해석모형，수선이대칭령면적변환심봉방법학정고사봉적개수화초보적봉위、봉고、관도삼수，병이Levenberg‐Marquardt방법대획득적초시고사봉삼수진행의합우화，최종획득각개독립보봉적의합삼수。대해방법진행료측시，기중이방진수거진행적산법실험증명，대칭령면적변환심봉획득적초시삼수여진실치교위접근，재차기출상진행적삼수우화수렴속도쾌，대봉삼수적제취가획득교고적준학도；이구유불동신조비적실측Raman광보수거진행적산법실험증명，해방법가이괄용우신조비재교대범위변화적신호，단대신조비과저적실측신호칙용역산생허가봉화루봉。연구증명，이대칭령면적변환심봉결합L‐M 의합자동식별중첩광보봉적방법구유일정적실용개치。
The peaks’ overlapping often exists in Raman spectroscopy analysis ,because of the low spectral resolution of the spectrograph and the complex sample components .The overlapped peaks lead to the errors in peak parameters extraction easily , and at last lead to the analysis error of sample components ,which increases the difficulty in automatic analysis of field spectra . The identification of overlapped peaks is the key difficulty of in‐situ spectra analysis .To solve this problem ,an automatic meth‐od of identifying the overlapped peaks was established basing on an analysis model with multiple Gaussian shape peaks .The peak number and the initial parameters(the peak position ,peak height ,and width) were obtained by symmetric zero‐area transforma‐tion firstly ,and then the parameters were optimized by Levenberg‐Marquardt fitting method eventually .Some algorithm experi‐ments were executed to test the method respectively by simulated data and Raman spectra data ,and the former showed that the symmetric zero‐area transformation method can extract the initial peak parameters with high accuracy ,and then converges fast , and is adaptive to signal with wide dynamic range of SNR ,but has false and omissive peaks to low SNR signal .The research re‐sults show that the automatic method of identifying the overlapped peaks with symmetric zero‐area transformation combined with L‐M fitting has a certain practical value .