An Integrated On-Line Processing Method for Spectrometric Data Based on Wavelet Transform and Gaussian Fitting
LI Cui-ping1,2, HAN Jiu-qiang1*, HUANG Qi-bin2, MU Ning2, ZHU Da-zhou3, GUO Chun-tao4, CAO Bing-qing2, ZHANG Lin2
1. Ministry of Education Key Lab for Intelligent Networks and Network Security, Xi’an Jiaotong University, Xi’an 710049, China 2. Institute of Chemical Defense, Beijing 102205, China 3. National Engineering Research Center for Information Technology in Agriculture, Beijing 100097, China 4. Beijing Purkinje General Instrument Co., Ltd., Beijing 100081, China
Abstract：Miniature mobile field spectrometry is pivotal equipment for qualitative and quantitative in-situ analysis of chemical substances. To solve the problem of spectrum signal interfered by complicated noise, overlapped and irregular peak shape recognition, and quick monitoring, an integrated on-line processing method for spectrometric data based on wavelet transform and Gaussian fitting was developed. In this way, toluene and perfluorotributylamine were processed, and the results shows that the integrated method can powerfully and effectively eliminate the noise, retain the original feature, and correct the overlapped and asymmetrical peaks, which can improve the analysis accuracy of instrument，and also achieve data compression. In addition, the method satisfies the requirement of on-site analysis for mobile field spectrometry. For the processing of mass spectra of toluene, at the characteristic peaks of 91 and 92, the SNR increased 1.3 times compared to that of moving average smoothing method, while the error between original peaks and theoretic peaks decreased 3.6 times. In addition, Gaussian fitting described the multipoint mass spectra data by three Gaussian parameters, and achieved data compression. For the processing of mass spectrogram of perfluorotributylamine, the ratio of compression was 197∶1.
李翠萍1,2，韩九强1*，黄启斌2，穆 宁2，朱大洲3，郭春涛4，曹丙庆2，张 琳2 . 基于小波变换和高斯拟合的在线谱图综合处理方法[J]. 光谱学与光谱分析, 2011, 31(11): 3050-3054.
LI Cui-ping1,2, HAN Jiu-qiang1*, HUANG Qi-bin2, MU Ning2, ZHU Da-zhou3, GUO Chun-tao4, CAO Bing-qing2, ZHANG Lin2. An Integrated On-Line Processing Method for Spectrometric Data Based on Wavelet Transform and Gaussian Fitting . SPECTROSCOPY AND SPECTRAL ANALYSIS, 2011, 31(11): 3050-3054.
[1] LI Ming, FEI Qiang, JIN Qin-han, et al(李 明, 费 强, 金钦汉, 等). Chinese Journal of Scientific Instrument(仪器仪表学报), 2007, 28(6): 1147. [2] HAN Wen-nian, XU Guo-bin, WANG Yan, et al(韩文念, 徐国宾, 汪 嚥, 等). Journal of Chinese Mass spectrometry Society(质谱学报), 2007, 28(4): 242. [3] Gao L, Song Q, Cooks R G. Anal. Chem., 2006, 78(17): 5994. [4] Barclay V J, Bonner R F, Hamilton I P. Anal. Chem., 1997, 69: 78. [5] Victor P A, Tomas R, Hsuan-Shen Chen, et al. Anal. Chem., 2003, 75: 6314. [6] GUO Fei, WANG Yu-lan(郭 飞, 王玉兰). Laser Journal(激光杂志), 2006, 27(4): 51. [7] SUN Gui-ling，ZHANG Cui-lan, FANG Yong-hua, et al(孙桂玲, 张翠兰, 方勇华, 等). Chinese Journal of Quantum Electronics(量子电子学报)，2006, 23(1): 22. [8] YAN Yan-lu, ZHAO Long-lian, HAN Dong-hai, et al(严衍禄，赵龙莲，韩东海，等). Elements and Application of Near-Infrared Spectra Analysis(近红外光谱分析基础与应用). Beijing: China Light Industry Press(北京: 中国轻工业出版社), 2005. [9] Eva Lange, Clemens Gropl, Knut Reinert, et al. Pacific Symposium on Biocomputing, 2006, 11: 243. [10] Strttmatter E F, Rodriguez N, Smith R D. Anal. Chem., 2003, 75: 460. [11] Cai Chun-sheng，Harrington P B. J. Chem. Inf. Comput. Sci., 1998, 38:1161. [12] Saito N. In Wavelets in Geophysics. Foufoula G E，Kumar P, Eds. New York: Academic Press, 1994, 299. [13] Donoho D L, Johnstone I M, Kerkyacharian G , et al. J. Roy. Stat. Soc. Ser. B，1995, 57: 301. [14] Donoho D L. IEEE Trans. Inf. Theory, 1995, 41( 3): 613. [15] SHI Yong, LI Qi-feng, WANG Hua, et al(石 勇，李奇峰，汪 华，等). Acta Pyhsica Sinca(物理学报), 2005, 54(5): 2418. [16] Chapman J R. Acadmic Press London, New York and San Francisco, 1978. [17] Press W, Teykolsky S W T, Flannery B. Cambridge University Press, 2002.
