燃烧产物中烟雾组分的定量方法研究
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摘要
研究了偏最小二乘法(PLS)在FTIR光谱定量方面的原理和特点。采用PLSplus／IQ定量软件和FTIR光谱仪研究了测定燃烧产物中烟雾组分的条件，相关技术及PLSplus／IQ定量软件的应用特点。研究结果表明，可以借助大气总悬浮颗粒物采样技术进行燃烧产物中烟雾组分的采集，优选的最佳采样条件可行，大大简化了样品的预处理过程，实现了烟雾组分的快速测定。建立了利用PLSplus／IQ定量软件对谱峰严重重迭的多组分体系KClO_3、KClO_4和K_2SO_4进行定量测定的方法和步骤，对建立模型的分析条件进行了优选，并对燃烧产物中的己二酸组分进行了定量测定，测定结果符合微量分析的误差要求。
The principle and characteristicness of PLS (Partial Least Square) were studied in the application of FTIR for quantitative analysis. By using FTIR and the PLSplus/IQ quantitative software, the condition of determining the aerosol in combustion products, relative technology and the features of the PLSplus/IQ quantitative software were discussed. The results showed that the Total Suspended Particles collecting technology can also be used in collecting the aerosol in the combustion products, and the selected conditions were feasible, the preprocess of samples was greatly simplified, thus realized the purpose of fast menstruating of the aerosol. The mixture of three components KClO3, KClO4 and K2SO4 with strongly overlapped absorption bands were used to build models with the PLSplus/IQ quantitative software, thus the quantitative method and procedure were established, and the determinative qualifications were opted. The Apidic acid in the combustion products was quantified, the outcomes conformed to the error d
emand of microanalysis.
The principle and characteristicness of PLS (Partial Least Square) were studied in the application of FTIR for quantitative analysis. By using FTIR and the PLSplus/IQ quantitative software, the condition of determining the aerosol in combustion products, relative technology and the features of the PLSplus/IQ quantitative software were discussed. The results showed that the Total Suspended Particles collecting technology can also be used in collecting the aerosol in the combustion products, and the selected conditions were feasible, the preprocess of samples was greatly simplified, thus realized the purpose of fast menstruating of the aerosol. The mixture of three components KClO3, KClO4 and K2SO4 with strongly overlapped absorption bands were used to build models with the PLSplus/IQ quantitative software, thus the quantitative method and procedure were established, and the determinative qualifications were opted. The Apidic acid in the combustion products was quantified, the outcomes conformed to the error d
emand of microanalysis.
引文
1 张叔良，易大年，吴天明．红外光谱分析与新技术．第一版．北京：中国医药科技出版社，1993
2 吴瑾光．近代傅立叶变换红外光谱技术及应用(上卷)．第一版．北京：科学技术文献出版社，1994
3 陆婉珍，袁洪福，徐广通，强冬梅．现近代红外光谱分析技术．第一版．中国石化出版社，2000
4 郝吉明，马广大．大气污染控制工程．第一版．高等教育出版社，2001
5 祁士华，傅家谟，盛国英，王志石，汤仕文，闵育顺，张干，邓宇华．澳门大气气溶胶中多环芳烃的研究．环境科学研究．2000，13(4)：6-9
6 孙韧，朱坦．天津局部大气颗粒物上多环芳烃分布状态．环境科学研究．2000，13(4)：14-17
7 谢笑天，郑平，朱伟明，赵革玲．高效液相色谱法测定卷烟烟气中粒相物中的烟碱．分析化学．2000，28(9)：1085-1087
8 郑明辉，杨舰，陈宇东，徐晓白．环境样品中多氯代二苯并对和二噁(口英)氯代二苯呋喃分析方法研究．2001，中国科学院生态环境研究中心，中国农业科学植物保护研究所，中国惠普有限公司
9 Cunningham P T, Johson S A. Spectroscopic Observation of Acid Sulfate in Atmospheric Particulate Samples. Science. 1976, 191:77-79
10 Cunningham P T, Johson S A, Yang R T. Variations in Chemistry of Airborne Particulate Material with Particle Size and Time. Envir Sci.. 1974, 8 (2): 131-135
11 McClenny W A et al . FTIR Transmission Spectrometry for Nondestructive Determination of Ammonium and Sulfate in Ambient Aerosols Collected in Teflon Filters. Atmos. Envir. 1985, 19 (11): 1891-1898
12 Martin P, Joseph J. Fourier Transform Infrared and Iron-Chromatographic Sulfate Analysis of Ambient Air Samples. Aerosol Sci. and Technol.. 1990, 12:105
13 梁咏梅，王美蓉，孙庆瑞．大气气溶胶酸式硫酸盐的FTIR研究．环境科学．1997，18(6)：9-15
14 王乃岩．分子光谱分析及分子结构分析．第一版．南京：南京理工大学，1994
15 陈允魁．红外吸收光谱法及其应用．第二版．上海：上海交通大学出版社，1993
16 王宗明，何欣翔，孙殿卿．实用红外光谱学．第二版．北京：石油工业出版社，1990
17 徐晓文，杨万龙，沈含熙．定量化学分析．第一版．天津：南开大学出版社，1996
18 李龙泉，林长山，朱玉端，吴敬慈，江万泉．定量化学分析．第一版．合肥：中国科学技术大学出版社，1997
19 胡鑫尧，孙扬名，王心枢．计算机在分析化学中的应用．北京：清华大学出版社，1982
20 PLSplus/IQ User's Guide. Galactic Industries Corp, 1999
21 汪尔康．21世纪的分析化学．第一版．北京：科学出版社，1999
22 David M. Haaland, Edward Ⅴ. Thomas. Partial Least-Square Methods of Spectral Analysis. L. Relation to Other Quantitative Calibration Methods and the Extraction of Qualitative Information. Anal. Chem.. 1998, 60 (11) : 1193-1203
23 David M. Haaland, Edward Ⅴ.Thomas. Partial Least-Square Methods of Spectral Analysis. Application to Simulated and Glass Spectral Data. Anal.Chem.. 1998, 60 (11): 1202-1208
24 王惠文．偏最小二乘法回归方法及其应用．第一版．北京：国防工业出版社，1999
25 张玲．PLS定标法在近红外光谱分析仪中的应用研究．光谱精密工程．2000，8(3)：238-241
26 朱尔一，扬凡原．化学计量学技术及应用．第一版．北京：科学出版社．2001
27 Binghe Gu and Junde Wang. Simultaneous determination of multicompounds in air toxic organic compounds with Partial Least-Square Methods using FTIR spectroscopy. Spectroscopy Letters. 1998, 31 (5) : 1053-1063
28 易丹辉．统计预测——方法及应用．第一版．北京：中国人民大学出版社，1990
29 史永刚，冯新泸，李子存．化学计量学．第一版．北京：中国石化出版社，2003
30 徐禄．化学计量学方法．第一版．北京：科学出版社，1991
31 邵学广，蔡文生，徐筱杰译．化学计量学．第一版．北京：科学出版社，2003
32 Assessment of Partial Least-Squares Calibration and Wavelength Selection for Complex Near-Infrared Spectra. Applied Spectroscopy. 2000, 8 (3) : 238-241
33 Paul Geladi, Bruce R. Kowalski. An example of 2-block Predictive Partial Least-Squares regression with simulated data. Analytica Chenica Acta. 1986, 185:19-32
34 M P Fuller, G L Ritter, C S Draper. Partial Least-Squares Quantitative Analysis of Infrared Spectroscopy Data. Applied Spectroscopy. 1988, 42 (2) : 217-226
35 宋东明．环保型发烟剂的研究及其光谱特性测试：[硕士学位论文]．南京：南京理工大学，2002
36 张志生．Quant Basic定量分析程序的实际应用：[学士学位沦文]．南京：南京理工大学，2002
37 章若锋，陈凌钧，汪国昭．烟雾的快速模拟．软件学报．1999，19(6)：647-651
2 吴瑾光．近代傅立叶变换红外光谱技术及应用(上卷)．第一版．北京：科学技术文献出版社，1994
3 陆婉珍，袁洪福，徐广通，强冬梅．现近代红外光谱分析技术．第一版．中国石化出版社，2000
4 郝吉明，马广大．大气污染控制工程．第一版．高等教育出版社，2001
5 祁士华，傅家谟，盛国英，王志石，汤仕文，闵育顺，张干，邓宇华．澳门大气气溶胶中多环芳烃的研究．环境科学研究．2000，13(4)：6-9
6 孙韧，朱坦．天津局部大气颗粒物上多环芳烃分布状态．环境科学研究．2000，13(4)：14-17
7 谢笑天，郑平，朱伟明，赵革玲．高效液相色谱法测定卷烟烟气中粒相物中的烟碱．分析化学．2000，28(9)：1085-1087
8 郑明辉，杨舰，陈宇东，徐晓白．环境样品中多氯代二苯并对和二噁(口英)氯代二苯呋喃分析方法研究．2001，中国科学院生态环境研究中心，中国农业科学植物保护研究所，中国惠普有限公司
9 Cunningham P T, Johson S A. Spectroscopic Observation of Acid Sulfate in Atmospheric Particulate Samples. Science. 1976, 191:77-79
10 Cunningham P T, Johson S A, Yang R T. Variations in Chemistry of Airborne Particulate Material with Particle Size and Time. Envir Sci.. 1974, 8 (2): 131-135
11 McClenny W A et al . FTIR Transmission Spectrometry for Nondestructive Determination of Ammonium and Sulfate in Ambient Aerosols Collected in Teflon Filters. Atmos. Envir. 1985, 19 (11): 1891-1898
12 Martin P, Joseph J. Fourier Transform Infrared and Iron-Chromatographic Sulfate Analysis of Ambient Air Samples. Aerosol Sci. and Technol.. 1990, 12:105
13 梁咏梅，王美蓉，孙庆瑞．大气气溶胶酸式硫酸盐的FTIR研究．环境科学．1997，18(6)：9-15
14 王乃岩．分子光谱分析及分子结构分析．第一版．南京：南京理工大学，1994
15 陈允魁．红外吸收光谱法及其应用．第二版．上海：上海交通大学出版社，1993
16 王宗明，何欣翔，孙殿卿．实用红外光谱学．第二版．北京：石油工业出版社，1990
17 徐晓文，杨万龙，沈含熙．定量化学分析．第一版．天津：南开大学出版社，1996
18 李龙泉，林长山，朱玉端，吴敬慈，江万泉．定量化学分析．第一版．合肥：中国科学技术大学出版社，1997
19 胡鑫尧，孙扬名，王心枢．计算机在分析化学中的应用．北京：清华大学出版社，1982
20 PLSplus/IQ User's Guide. Galactic Industries Corp, 1999
21 汪尔康．21世纪的分析化学．第一版．北京：科学出版社，1999
22 David M. Haaland, Edward Ⅴ. Thomas. Partial Least-Square Methods of Spectral Analysis. L. Relation to Other Quantitative Calibration Methods and the Extraction of Qualitative Information. Anal. Chem.. 1998, 60 (11) : 1193-1203
23 David M. Haaland, Edward Ⅴ.Thomas. Partial Least-Square Methods of Spectral Analysis. Application to Simulated and Glass Spectral Data. Anal.Chem.. 1998, 60 (11): 1202-1208
24 王惠文．偏最小二乘法回归方法及其应用．第一版．北京：国防工业出版社，1999
25 张玲．PLS定标法在近红外光谱分析仪中的应用研究．光谱精密工程．2000，8(3)：238-241
26 朱尔一，扬凡原．化学计量学技术及应用．第一版．北京：科学出版社．2001
27 Binghe Gu and Junde Wang. Simultaneous determination of multicompounds in air toxic organic compounds with Partial Least-Square Methods using FTIR spectroscopy. Spectroscopy Letters. 1998, 31 (5) : 1053-1063
28 易丹辉．统计预测——方法及应用．第一版．北京：中国人民大学出版社，1990
29 史永刚，冯新泸，李子存．化学计量学．第一版．北京：中国石化出版社，2003
30 徐禄．化学计量学方法．第一版．北京：科学出版社，1991
31 邵学广，蔡文生，徐筱杰译．化学计量学．第一版．北京：科学出版社，2003
32 Assessment of Partial Least-Squares Calibration and Wavelength Selection for Complex Near-Infrared Spectra. Applied Spectroscopy. 2000, 8 (3) : 238-241
33 Paul Geladi, Bruce R. Kowalski. An example of 2-block Predictive Partial Least-Squares regression with simulated data. Analytica Chenica Acta. 1986, 185:19-32
34 M P Fuller, G L Ritter, C S Draper. Partial Least-Squares Quantitative Analysis of Infrared Spectroscopy Data. Applied Spectroscopy. 1988, 42 (2) : 217-226
35 宋东明．环保型发烟剂的研究及其光谱特性测试：[硕士学位论文]．南京：南京理工大学，2002
36 张志生．Quant Basic定量分析程序的实际应用：[学士学位沦文]．南京：南京理工大学，2002
37 章若锋，陈凌钧，汪国昭．烟雾的快速模拟．软件学报．1999，19(6)：647-651
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