高斯拟合算法在电感耦合等离子体原子发射光谱重叠峰解析中的应用  

Application of Gaussian fitting algorithm in resolution of overlapping peaks in inductively coupled plasma atomic emission spectrometry

作　　者：关宁昕[1] 张晓燕 何雨珊[1] 彭程 GUAN Ningxin;ZHANG Xiaoyan;HE Yushan;PENG Cheng(Research Institute of Physical and Chemical Engineering of Nuclear Industry,Tianjin 300180,China)

机构地区：[1]核工业理化工程研究院,天津300180

出　　处：《冶金分析》2024年第10期72-78,共7页Metallurgical Analysis

摘　　要：针对电感耦合等离子体原子发射光谱(ICP-AES)中常出现的谱线重叠干扰问题,提出了一种基于高斯拟合算法的电感耦合等离子体原子发射光谱重叠峰解析方法,以提高定量分析的准确度。本文采用三次样条插值函数进行光谱数据增强,利用高斯拟合算法对光谱重叠峰进行解析,并结合实际的电感耦合等离子体原子发射光谱数据进行了解析方法的验证。结果表明:增强处理有利于高斯拟合算法对谱线数据的解析,高斯拟合得到的目标谱峰及干扰谱峰的峰位置与实际值相符,峰强度与实际值相对误差为0.40%~2.69%,半高宽与实际值相对误差为0.10%~2.92%,通过高斯拟合能够较为准确解析重叠峰。基于解析重叠峰得到目标谱峰数据,建立ICP-AES测定铜合金中铅的方法,其校准曲线线性相关系数为0.9999;分别以ICP-AES分析软件中峰高、峰面积算法及高斯拟合算法处理光谱数据,高斯拟合算法处理得到铜合金标准物质中铅含量的相对误差最小(-4.55%~0.32%);分别使用3种算法处理光谱数据,铜合金样品中铅测定结果的相对标准偏差(RSD,n=6)分别为1.9%、1.1%和1.5%。Aiming at the common problems of spectral overlapping and interference in inductively coupled plasma atomic emission spectrometry(ICP-AES),a chemometric resolution method for overlapping peaks based on Gaussian fitting was proposed to improve accuracy of quantitative analysis.Cubic spline interpolation function was used to strengthen the spectrum data,and the overlapping peaks were resolved with Gaussian fitting algorithm.The effectiveness of the resolution method was verified with actual spectral data of ICP-AES.The results showed that resolution capability of Gaussian fitting algorithm was improved by enhancement treatment.The peak position of target spectral peak and interference spectral peak were consistent with the actual values.The relative errors of peak intensity were between 0.40%and 2.69%,and the relative errors of full width at half maximum were between 0.10%and 2.92%,which indicated that overlapping peaks could be resolved accurately with Gaussian fitting algorithm.Based on the spectral data obtained with resolved overlapping peaks,the method for the determination of lead in copper alloy by ICP-AES was established.The linear correlation coefficient of calibration curve was 0.9999.The peak height algorithm,peak area algorithm in ICP-AES software and Gaussian fitting algorithm for dealing with spectral data had been studied,and minimum relative errors(-4.55%-0.32%)of lead content in the certified reference materials of copper alloy was obtained with Gaussian fitting algorithm.The relative standard deviation(RSD,n=6)of determination results of lead in copper alloy were 1.9%,1.1%and 1.5%,respectively.

关 键 词：电感耦合等离子体原子发射光谱(ICP-AES) 光谱干扰 高斯拟合 重叠峰解析 

分 类 号：O657.31[理学—分析化学]