一种X射线荧光光谱数据批处理新方法的研究
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摘要
论述了一种高精度、快速的能量色散X射线荧光(EDXRF)光谱自动分析方法,包括平滑、背底扣除和寻峰等计算过程。该方法不仅可用于单幅谱图的分析,也可用于大批量数据的批处理分析。对实验室测得的微区X射线荧光光谱数据的测试结果表明,该方法同常用的高斯拟合方法相比,结果基本一致,但算法更加简单,能够有效地识别出弱峰。在当前主流配置计算机上利用该方法进行多文件连续分析时,单个文件的平均用时小于1 s,能够有效缩短数据分析时间、提高工作效率。
A method is proposed to automatically analyze energy dispersive X- ray fluorescence(EDXRF)spectrum fast and accurately. Smoothing of spectrum, background subtraction and peak searching are used in the method. It not only can be applied to analyze single spectrum, but also can be used for analyzing a large number of spectra continuously. The method is evaluated by using the spectrum analyzed by micro- X- ray fluorescence in laboratory. Compared with Gaussian fitting, the result of the symmetric zero area method is basically the same but this method has the advantage of short computing time. It can obtain a good result in the case of the spectrum with big noise and well ability of picking out the weak peaks. On ordinary PC, the average time of analyzing a single file is less than 1 s while analyzing hundreds of files using this method. It can obviously reduce the work time and improve work efficiency.
A method is proposed to automatically analyze energy dispersive X- ray fluorescence(EDXRF)spectrum fast and accurately. Smoothing of spectrum, background subtraction and peak searching are used in the method. It not only can be applied to analyze single spectrum, but also can be used for analyzing a large number of spectra continuously. The method is evaluated by using the spectrum analyzed by micro- X- ray fluorescence in laboratory. Compared with Gaussian fitting, the result of the symmetric zero area method is basically the same but this method has the advantage of short computing time. It can obtain a good result in the case of the spectrum with big noise and well ability of picking out the weak peaks. On ordinary PC, the average time of analyzing a single file is less than 1 s while analyzing hundreds of files using this method. It can obviously reduce the work time and improve work efficiency.
引文
1 Zhang Lianxiang,Fu Bin.Advances in X-ray fluorescence spectrometry[J].Chinese Jorunal of Inorganic Analytical Chemistry,2013,3(3):1-7.章连香,符斌.X射线荧光光谱分析技术的发展[J].中国无机分析化学,2013,3(3):1-7.
2 Yang Mingtai,Tang Hui.The actualities and trend of energy dispersive X-ray fluorescence spectrometry[J].Nuclear Electronics&Detection Technology,2011,31(12):1307-1311.杨明太,唐慧.能量色散X射线荧光光谱仪现状及其发展趋势[J].核电子学与探测技术,2011,31(12):1307-1311.
3 Ji Ang,Tao Guangyi,Zhuo Shangjun,et al..X-Ray Fluorescence Spectrometry[M].Beijing:Science Press,2003.87-88.吉昂,陶广义,卓尚军,等.X射线荧光光谱分析[M].北京:科学出版社,2003.87-88.
4 Zhou Yijun,Zhang Linyan,Dai Ting.Study on qualitative analysis algorithm of energy dispersive X-ray fluorescence spectrometry[J].Analytical Instrumentation,2010,(6):77-80.周怡君,张林艳,戴挺.能量色散X射线荧光光谱定性分析算法研究[J].分析仪器,2010,(6):77-80.
5 Zhang Wei,Zhang Yujun,Chen Dong.Quantitative analysis of nickel in soil samples using X-ray fluorescence spectroscopy[J].Laser&Optoelectronics Progress,2012,49(1):013002.章炜,张玉钧,陈东.土壤重金属镍元素的X射线荧光定量分析[J].激光与光电子学进展,2012,49(1):013002.
6 Xu Tao,Luo Liqiang.Developments of micro-X-ray fluorescence spectrometer and applications[J].Rock and Mineral Analysis,2011,30(3):375-383.许涛,罗立强.原位微区X射线荧光光谱分析装置与技术研究进展[J].岩矿测试,2011,30(3):375-383.
7 Zhang Linyan,Dai Ting,Zhou Yijun.Study on a background subtraction method for energy dispersive X-ray fluorescence spectrum[J].Chinese Journal of Analysis Laboratory,2009,28(12):111-114.张林艳,戴挺,周怡君.能量色散X射线荧光光谱背景扣除方法的探讨[J].分析试验室,2009,28(12):111-114.
8 Sun Huaao.EDXRFA Software Development And Algorithm Design[D].Chengdu:Chengdu Univerisity of Technology,2008.25-52.孙华傲.EDXRFA软件开发与算法设计[D].成都:成都理工大学,2008.25-52.
9 Wu Boying,Wang Demin,Ding Xiaohua,et al..Numerical Analysis Principle[M].Beijing:Science Press,2003.134-141.吴勃英,王德民,丁效华,等.数值分析原理[M].北京:科学出版社,2003.134-141.
10 Gao S,Zhang Z,Cao C.On a generalization of cubic spline interpolation[J].Journal of Software,2011,6(9):1632-1639.
11 Pang Jufeng,Zheng Guifang,Hou Xiaofeng.The symmetric zero-area conversion method for peak-seeking[J].Atomic Energy Seience and Technology,1987,21(3):270-279.庞巨丰,郑桂芳,侯晓凤.对称零面积变换法找峰[J].原子能科学技术,1987,21(3):270-279.
12 Shang Fengjun,Wang Haixia,Zhou Rongsheng.The discussion and realization of seek-peak algorithm on X fluorescence spectrometry analysis[J].Computing Techniques for Geophysical and Geochemical Exploration,2000,22(4):364-368.尚凤军,王海霞,周蓉生.荧光谱分析中寻峰算法的探讨及实践[J].物探化探计算技术,2000,22(4):364-368.
13 Pang Jufeng,Zheng Guifang.A comparison of automatic peak search methods[J].Acta Metrologica Sinica,1985,6(3):213 -220.庞巨丰,郑桂芳.自动找峰方法的比较[J].计量学报,1985,6(3):213-220.
2 Yang Mingtai,Tang Hui.The actualities and trend of energy dispersive X-ray fluorescence spectrometry[J].Nuclear Electronics&Detection Technology,2011,31(12):1307-1311.杨明太,唐慧.能量色散X射线荧光光谱仪现状及其发展趋势[J].核电子学与探测技术,2011,31(12):1307-1311.
3 Ji Ang,Tao Guangyi,Zhuo Shangjun,et al..X-Ray Fluorescence Spectrometry[M].Beijing:Science Press,2003.87-88.吉昂,陶广义,卓尚军,等.X射线荧光光谱分析[M].北京:科学出版社,2003.87-88.
4 Zhou Yijun,Zhang Linyan,Dai Ting.Study on qualitative analysis algorithm of energy dispersive X-ray fluorescence spectrometry[J].Analytical Instrumentation,2010,(6):77-80.周怡君,张林艳,戴挺.能量色散X射线荧光光谱定性分析算法研究[J].分析仪器,2010,(6):77-80.
5 Zhang Wei,Zhang Yujun,Chen Dong.Quantitative analysis of nickel in soil samples using X-ray fluorescence spectroscopy[J].Laser&Optoelectronics Progress,2012,49(1):013002.章炜,张玉钧,陈东.土壤重金属镍元素的X射线荧光定量分析[J].激光与光电子学进展,2012,49(1):013002.
6 Xu Tao,Luo Liqiang.Developments of micro-X-ray fluorescence spectrometer and applications[J].Rock and Mineral Analysis,2011,30(3):375-383.许涛,罗立强.原位微区X射线荧光光谱分析装置与技术研究进展[J].岩矿测试,2011,30(3):375-383.
7 Zhang Linyan,Dai Ting,Zhou Yijun.Study on a background subtraction method for energy dispersive X-ray fluorescence spectrum[J].Chinese Journal of Analysis Laboratory,2009,28(12):111-114.张林艳,戴挺,周怡君.能量色散X射线荧光光谱背景扣除方法的探讨[J].分析试验室,2009,28(12):111-114.
8 Sun Huaao.EDXRFA Software Development And Algorithm Design[D].Chengdu:Chengdu Univerisity of Technology,2008.25-52.孙华傲.EDXRFA软件开发与算法设计[D].成都:成都理工大学,2008.25-52.
9 Wu Boying,Wang Demin,Ding Xiaohua,et al..Numerical Analysis Principle[M].Beijing:Science Press,2003.134-141.吴勃英,王德民,丁效华,等.数值分析原理[M].北京:科学出版社,2003.134-141.
10 Gao S,Zhang Z,Cao C.On a generalization of cubic spline interpolation[J].Journal of Software,2011,6(9):1632-1639.
11 Pang Jufeng,Zheng Guifang,Hou Xiaofeng.The symmetric zero-area conversion method for peak-seeking[J].Atomic Energy Seience and Technology,1987,21(3):270-279.庞巨丰,郑桂芳,侯晓凤.对称零面积变换法找峰[J].原子能科学技术,1987,21(3):270-279.
12 Shang Fengjun,Wang Haixia,Zhou Rongsheng.The discussion and realization of seek-peak algorithm on X fluorescence spectrometry analysis[J].Computing Techniques for Geophysical and Geochemical Exploration,2000,22(4):364-368.尚凤军,王海霞,周蓉生.荧光谱分析中寻峰算法的探讨及实践[J].物探化探计算技术,2000,22(4):364-368.
13 Pang Jufeng,Zheng Guifang.A comparison of automatic peak search methods[J].Acta Metrologica Sinica,1985,6(3):213 -220.庞巨丰,郑桂芳.自动找峰方法的比较[J].计量学报,1985,6(3):213-220.