色谱数据工作站的研究
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摘要
本文是对在线色谱分析系统进行硬件、软件及通信的研制及开发，并在Windows操作系统下完成了整个系统。软件设计参照软件工程的要求和步骤，才用面向对象的编程技术，合理划分了功能模块。系统分上、下位机两个部分，下位机负责数据采样和完成也上位机的通信；上位机负责其余所有工作，如：系统控制、参数在线修改、信号数据处理、峰识别、结果输出等。本系统工作量很大，特别是通信模块、系统控制模块上及参数在线修改等模块上，花费了大量的时间与精力进行深入的研究，设计出了较高质量的应用程序。
本文参照软件工程的要求，详细地描述了在Windows系统平台下开发在线色谱工作站的具体过程。
首先通过对国内外最新资料的介绍，提出了分析仪器的发展趋势，从而引出本课题，即在Windows平台下开发本系统的必要性与可能性。通过对本课题背景的介绍，及系统应有功能的阐述，进而提出系统的高层逻辑模型。接着文章介绍了系统总体结构和各功能模块，又进一步详细地介绍了它们的实现。随后对系统开发过程的难点与技术进行了较深入的讨论，揭示了开发本系统的高难度与复杂性。通过对系统运行与调试中遇到一些具体问题进行分析，提出了今后应完善的环节。最后列出了对比实验结果，表明了系统工作良好，预计功能完全都已实现。
Under the background of the development of the on-line chromatography workstation ,we have developed the on-line chromatography analysis system, including hardware architecture design, software and communication, and finished it under the windows platform at last. According to the regularities of software engineering,we use the technology of the Oriented Object Programming and divide the whole system into several functional modules. The system was consisted of two parts, the upper computer and the down computer. All work was finished at the upper computer except sampling and valve activity,such as the system control, the parameter changing on-line, the signal processing, the peak recognition, the result outputting, and so on. The needed time and energy for designing and compiling them are great. Especially it took a lot of energy and time to explore and realize the communication, the system state control and the parameter changing on-line,ect.
According to the regularities of software engineering , this thesis introduces the system development in detial.
Firstly, by reviewing the up-to-date research in the world and in our country, the developing trends of the Analytical Instruments have been pointed out ; then the project in this report came up naturally, that is to say, it has the necessity and probability to develop the system under the Windows platform. After introducing the background of the project and analyzing the necessary performance of the system,we come up with the general logical module. Following that ,we introduce the general structure and each functional modules and the methods to realize them in detail. With the deeply discussion on the technology used in the developing process and the diffult points in the system development, we also show the difficulty and complexity of these project in the thesis. Being analyzed the problems encountered to during the system executing, the aspects that should be improved in the future have been pointed out. At last the experimented results show that the system performs very well.
本文参照软件工程的要求，详细地描述了在Windows系统平台下开发在线色谱工作站的具体过程。
首先通过对国内外最新资料的介绍，提出了分析仪器的发展趋势，从而引出本课题，即在Windows平台下开发本系统的必要性与可能性。通过对本课题背景的介绍，及系统应有功能的阐述，进而提出系统的高层逻辑模型。接着文章介绍了系统总体结构和各功能模块，又进一步详细地介绍了它们的实现。随后对系统开发过程的难点与技术进行了较深入的讨论，揭示了开发本系统的高难度与复杂性。通过对系统运行与调试中遇到一些具体问题进行分析，提出了今后应完善的环节。最后列出了对比实验结果，表明了系统工作良好，预计功能完全都已实现。
Under the background of the development of the on-line chromatography workstation ,we have developed the on-line chromatography analysis system, including hardware architecture design, software and communication, and finished it under the windows platform at last. According to the regularities of software engineering,we use the technology of the Oriented Object Programming and divide the whole system into several functional modules. The system was consisted of two parts, the upper computer and the down computer. All work was finished at the upper computer except sampling and valve activity,such as the system control, the parameter changing on-line, the signal processing, the peak recognition, the result outputting, and so on. The needed time and energy for designing and compiling them are great. Especially it took a lot of energy and time to explore and realize the communication, the system state control and the parameter changing on-line,ect.
According to the regularities of software engineering , this thesis introduces the system development in detial.
Firstly, by reviewing the up-to-date research in the world and in our country, the developing trends of the Analytical Instruments have been pointed out ; then the project in this report came up naturally, that is to say, it has the necessity and probability to develop the system under the Windows platform. After introducing the background of the project and analyzing the necessary performance of the system,we come up with the general logical module. Following that ,we introduce the general structure and each functional modules and the methods to realize them in detail. With the deeply discussion on the technology used in the developing process and the diffult points in the system development, we also show the difficulty and complexity of these project in the thesis. Being analyzed the problems encountered to during the system executing, the aspects that should be improved in the future have been pointed out. At last the experimented results show that the system performs very well.
引文
1．汪尔康，生命科学相关的分析科学探讨，现代科学仪器，2000，3
2. P. Tarroux, Complete Computer System for Processing Chromatographic Data, J. Of Chromatography, 248(1982)
3. B. Q. Li, Microcomputer Processing of Chromatographic Data, J. of Chromatographic Science, Vol.25,1987
4．黄红心，梁鑫淼，张玉奎，在IBM-PC／XT上研制通用色谱数据处理系统，色谱，1989，7(2)：65
5．黄红心，张玉奎，梁鑫淼等，全盘自动化高效液相色谱仪基础软件的研制，分析化学，1991，19(6)：720
6．黄红心，沈玉峰，李忠生等，全盘自动化超临界流体色谱仪工作站的研制，分析仪器，1993，4：6
7．黄红心，林从敬，卢佩章，通用汉字色谱工作站的研究，分析仪器，1992，2：19
8. Janssens K. and Espen P. V., Evaluation of energy-dispersive X-ray spectra with the aid of expert systemd, Anal. Chem. Acta., 1986b, 191:169
9. Janssens K. and Espen P. V., Implementation of an expert system for the qualitative interpretaion of X-ray fluorescence spectra, Anal. Chem. Acta., 1986a, 184:117
10. Jordanov J. et al., Problems of automatic qualitative X-ray fluorescence analysis, patr one, X-ray Spectrum, 1987,16:255
11. Jordanov J. et al., Problems of automatic qualitative X-ray fluorescence analysis, patr two, X-ray Spectrum, 1987,11:117
12. Wila E. et al, Computer method for qualitative wavelength-dispersive X-ray fluorescence analysis, X-ray Spectrum, 1984, 13(4): 187
13．朱永清，董高翔，X荧光光谱仪通用数据处理系统，分析仪器，1988，4：21
14．朱大模，刘人余，许崇德等，ASES、MS的质谱检测系统，分析仪器，1991，2：19
15．林竹光，许金钩，黄贤智，荧光光度计多功能应用软件的设计，分析化学，1992，20(12)：1468
16．费蔼丽，朴哲秀，发射光谱摄谱法定量分析数据处理程序，分析化学，11(4)：308
17．邓淦沅，分析仪器微机数据站，分析测试通报，1990，9(3)：48
18．卢佩章，黄红心，液相色谱分析仪器的进展，国外分析仪器，1990
19．周光甲，油气地质勘探及开发中气相色谱分析仪器的应用和进展，1999，13(1)：1-7
20．周秀霞，计算机在化学分析仪器和实验室管理中的应用，冶金分析，2000，Vol．20，2：40-43
21．叶于柄，化学分析仪器与微机的联用，华东电力，1991，6
22．朱果逸，张月霞，国外电化学分析仪器进展，现代科学仪器，1992，2
23. M.T. Reibe, Process analytical chemistry: An industrial perspective, Analytical Chemistry, Vol.62,pp:65A-69A, 1990
24．葛纫秋，化工自动化及仪表，Vol．17，P54，1990
25. T. L. Isenhour, P.C. Jurs, Computer in Chemistry and Instrumentation, Marcel Dekker, New York, 1973
26．俞汝勤等，计算机在分析化学中的应用，中国地址大学出版社，1989．
27. Pokric Boris etc. Dynamic analysis of capillary electrophoresis data using real-time neural networks. Journal of Chromatography A Volume: 833, Issue: 2, February 19, 1999, pp. 231-244
28. S.E.Bialkowski, Real-time Digital Filters, Analytical Chemistry, Vol.60,(335-361) 1988
29. S.E.Bialkowski, Real-time Digital Filters, Analytical Chemistry, Vol.60,(403-413) 1988
30. S.E.Bialkowski, Generalized Digital Smoothing Filters Made Easy by Matrix Caculation, Analytical Chemistry, Vol.61 (1308-1310) 1989
31. S.D.brown, Chemometrics, Analytical Chemistry, Vol.62(84-101) 1990
32．邓春梅，王平江，基于图像处理的激光中心实时滤波算法，华中理工大学学报．1999，27(8)．-10-12
33．孙忠林，贾作皆，图象平滑滤波算法的改进，山东农业大学学报．1997，28(4)．-483-486
34．何东健，耿楠．中滤波快速算法的探讨与试验，微型电脑应用．1998，14(3)．-32-
35．甑家兴，刘培群，中值滤波算法的抽象类实现，电脑学习．1997，(1)．-4-5
36．叶晓东，朱兆达，中值滤波的快速算法，信号处理．1997，13(3)．-227-230
37．祁大勇，韩月秋，一种快速图象中值滤波算法，北京理工大学学报．1996，16(4)．-454-456
38．宋焕生，梁德群，中值类滤波器综述，无线电工程．1996，26(1)．-28-34
39．朱菊华，杨新等，一种改进的自适应保细节中值滤波算法，计算机工程与应用．2001，37(3)．-93-95
40．王小兵，秦德斌，中值滤波的快速算法，计算机时代．1999，(6)．-13-14
41．陈锋，胡上序，用分段训练的Elman递归神经网络滤除色谱数据中的噪声，高等学校化学学报．2000，21(2)．-193-197
42．张浩 童调生等，基于卡尔曼滤波器的数据融合方法在高温炉检测系统中的应用，计算机自动测量与控制．2001，9(1)．-29-30
43．朱民雄，宋几，实时数据处理方法在目标跟踪中的应用，微机发展．2000，10(3)．-60-63
44．佟凤辉，有色噪声下的卡尔曼滤波，辽宁大学学报：自科版．2000，27(2)．-160-161
45．闫纪红 王子才，动态神经网络学习算法中的参数估值，系统工程理论与实践．1999，19(7)．-26-29
46．杨旭东，何平，卡尔曼滤波器性能分析，黑龙江自动化技术与，应用．1999，18(4)．-17-19
47. Eli Grushka,The Use of Derivatives for Establishing Integration Limits or Chroamtographic Peaks, Chromatographus, Vol.24,1987
48. A.L. Colmsjo, Computerized Integration Routines for Chromatograhy,
Chromatographia,Vol.23,No.4,1987
49. J.L. Excoffier and G. Guiochon, Automatic Peak Detection in Chromatography, Chroamtographia, Vol. 15,No.9,1982(543)
50. E.F.G. Woerlee and J.C.Mot, A real-time Gas Chromatographic data system for Laboratory Applications, J. Chromatogr. Sci.,Vol. 18 (5), 1980.
51. D.D. geerow and S.C.Rutan,background Correction for Fluorenance detection in thin-layer Chromatography factor analysis and the adaptive Kalman filter, Analytical Chemstry, Vol.60,(847-852) 1988.
52. Liu Juwhan, A new baseline correction algroithm using objective criteria, Applied Spectroscopy, Vol.41 (447-449) 1987.
53. C.P. Cai,Statistical Moment Analysis and Deconvolution of Overlapping Chromatographic Peaks, Chromatographia,Vol.31 ,No. 11/12,1991.
54. Rajeev A. Vaidya, Deconvolution of Overlapping Chromatographic Peaks Using Constratined Non-linear Optimization, J.of Chromatography,287(1984)
55. Andrew N.Papas, Accuracy of Peak Deconvolution Algorithms within Chromatographic Integrators, Analytical Chemistry, 1990,62.
56. N.S.Wu, A preliminary study of Non-EMG Peaks, Chromatographia, Vol.29,No. 5/6,1990
57．赖聪，非对称峰的拟合与重叠峰的拟合操作，色谱，1987，5(5)．
58. N.S.Wu,An Approach for Measuring Peak Area of an Overlapping Pair, Chromatographia, Vol.30,No.3/4,1990
59. Peter J.Schoenamkers,Correction of the Resulution Function for Non-ideal Peaks, J.of Chromatography, 458(1988).
60. William A.Jeansonne, Measurement of statistical Noments of Resolved andOverlspping Chromatographic Peaks, J.of Chroamtography,461(1991).
61．邓勃，数理统计方法在化学分析中的应用，北京：化学工业出版社，1981：68
62．汪正范，色谱定性与定量，北京：化学工业出版社，2000．3
63．向华，色谱重叠峰面积的估算方法，分析仪器，2000，3：42—44；
64．李似娇等，色谱图拟合及重叠峰快速分离解析，色谱，1992，5：251—254；
65．邵学广等，窗口因子分析技术用于重叠色谱峰的解析，色谱，1998，1：1—5
66．祝惠英等，正交投影用于一维重叠色谱峰分辨及背景扣除，分析化学，1999，11：1324-1328。
2. P. Tarroux, Complete Computer System for Processing Chromatographic Data, J. Of Chromatography, 248(1982)
3. B. Q. Li, Microcomputer Processing of Chromatographic Data, J. of Chromatographic Science, Vol.25,1987
4．黄红心，梁鑫淼，张玉奎，在IBM-PC／XT上研制通用色谱数据处理系统，色谱，1989，7(2)：65
5．黄红心，张玉奎，梁鑫淼等，全盘自动化高效液相色谱仪基础软件的研制，分析化学，1991，19(6)：720
6．黄红心，沈玉峰，李忠生等，全盘自动化超临界流体色谱仪工作站的研制，分析仪器，1993，4：6
7．黄红心，林从敬，卢佩章，通用汉字色谱工作站的研究，分析仪器，1992，2：19
8. Janssens K. and Espen P. V., Evaluation of energy-dispersive X-ray spectra with the aid of expert systemd, Anal. Chem. Acta., 1986b, 191:169
9. Janssens K. and Espen P. V., Implementation of an expert system for the qualitative interpretaion of X-ray fluorescence spectra, Anal. Chem. Acta., 1986a, 184:117
10. Jordanov J. et al., Problems of automatic qualitative X-ray fluorescence analysis, patr one, X-ray Spectrum, 1987,16:255
11. Jordanov J. et al., Problems of automatic qualitative X-ray fluorescence analysis, patr two, X-ray Spectrum, 1987,11:117
12. Wila E. et al, Computer method for qualitative wavelength-dispersive X-ray fluorescence analysis, X-ray Spectrum, 1984, 13(4): 187
13．朱永清，董高翔，X荧光光谱仪通用数据处理系统，分析仪器，1988，4：21
14．朱大模，刘人余，许崇德等，ASES、MS的质谱检测系统，分析仪器，1991，2：19
15．林竹光，许金钩，黄贤智，荧光光度计多功能应用软件的设计，分析化学，1992，20(12)：1468
16．费蔼丽，朴哲秀，发射光谱摄谱法定量分析数据处理程序，分析化学，11(4)：308
17．邓淦沅，分析仪器微机数据站，分析测试通报，1990，9(3)：48
18．卢佩章，黄红心，液相色谱分析仪器的进展，国外分析仪器，1990
19．周光甲，油气地质勘探及开发中气相色谱分析仪器的应用和进展，1999，13(1)：1-7
20．周秀霞，计算机在化学分析仪器和实验室管理中的应用，冶金分析，2000，Vol．20，2：40-43
21．叶于柄，化学分析仪器与微机的联用，华东电力，1991，6
22．朱果逸，张月霞，国外电化学分析仪器进展，现代科学仪器，1992，2
23. M.T. Reibe, Process analytical chemistry: An industrial perspective, Analytical Chemistry, Vol.62,pp:65A-69A, 1990
24．葛纫秋，化工自动化及仪表，Vol．17，P54，1990
25. T. L. Isenhour, P.C. Jurs, Computer in Chemistry and Instrumentation, Marcel Dekker, New York, 1973
26．俞汝勤等，计算机在分析化学中的应用，中国地址大学出版社，1989．
27. Pokric Boris etc. Dynamic analysis of capillary electrophoresis data using real-time neural networks. Journal of Chromatography A Volume: 833, Issue: 2, February 19, 1999, pp. 231-244
28. S.E.Bialkowski, Real-time Digital Filters, Analytical Chemistry, Vol.60,(335-361) 1988
29. S.E.Bialkowski, Real-time Digital Filters, Analytical Chemistry, Vol.60,(403-413) 1988
30. S.E.Bialkowski, Generalized Digital Smoothing Filters Made Easy by Matrix Caculation, Analytical Chemistry, Vol.61 (1308-1310) 1989
31. S.D.brown, Chemometrics, Analytical Chemistry, Vol.62(84-101) 1990
32．邓春梅，王平江，基于图像处理的激光中心实时滤波算法，华中理工大学学报．1999，27(8)．-10-12
33．孙忠林，贾作皆，图象平滑滤波算法的改进，山东农业大学学报．1997，28(4)．-483-486
34．何东健，耿楠．中滤波快速算法的探讨与试验，微型电脑应用．1998，14(3)．-32-
35．甑家兴，刘培群，中值滤波算法的抽象类实现，电脑学习．1997，(1)．-4-5
36．叶晓东，朱兆达，中值滤波的快速算法，信号处理．1997，13(3)．-227-230
37．祁大勇，韩月秋，一种快速图象中值滤波算法，北京理工大学学报．1996，16(4)．-454-456
38．宋焕生，梁德群，中值类滤波器综述，无线电工程．1996，26(1)．-28-34
39．朱菊华，杨新等，一种改进的自适应保细节中值滤波算法，计算机工程与应用．2001，37(3)．-93-95
40．王小兵，秦德斌，中值滤波的快速算法，计算机时代．1999，(6)．-13-14
41．陈锋，胡上序，用分段训练的Elman递归神经网络滤除色谱数据中的噪声，高等学校化学学报．2000，21(2)．-193-197
42．张浩 童调生等，基于卡尔曼滤波器的数据融合方法在高温炉检测系统中的应用，计算机自动测量与控制．2001，9(1)．-29-30
43．朱民雄，宋几，实时数据处理方法在目标跟踪中的应用，微机发展．2000，10(3)．-60-63
44．佟凤辉，有色噪声下的卡尔曼滤波，辽宁大学学报：自科版．2000，27(2)．-160-161
45．闫纪红 王子才，动态神经网络学习算法中的参数估值，系统工程理论与实践．1999，19(7)．-26-29
46．杨旭东，何平，卡尔曼滤波器性能分析，黑龙江自动化技术与，应用．1999，18(4)．-17-19
47. Eli Grushka,The Use of Derivatives for Establishing Integration Limits or Chroamtographic Peaks, Chromatographus, Vol.24,1987
48. A.L. Colmsjo, Computerized Integration Routines for Chromatograhy,
Chromatographia,Vol.23,No.4,1987
49. J.L. Excoffier and G. Guiochon, Automatic Peak Detection in Chromatography, Chroamtographia, Vol. 15,No.9,1982(543)
50. E.F.G. Woerlee and J.C.Mot, A real-time Gas Chromatographic data system for Laboratory Applications, J. Chromatogr. Sci.,Vol. 18 (5), 1980.
51. D.D. geerow and S.C.Rutan,background Correction for Fluorenance detection in thin-layer Chromatography factor analysis and the adaptive Kalman filter, Analytical Chemstry, Vol.60,(847-852) 1988.
52. Liu Juwhan, A new baseline correction algroithm using objective criteria, Applied Spectroscopy, Vol.41 (447-449) 1987.
53. C.P. Cai,Statistical Moment Analysis and Deconvolution of Overlapping Chromatographic Peaks, Chromatographia,Vol.31 ,No. 11/12,1991.
54. Rajeev A. Vaidya, Deconvolution of Overlapping Chromatographic Peaks Using Constratined Non-linear Optimization, J.of Chromatography,287(1984)
55. Andrew N.Papas, Accuracy of Peak Deconvolution Algorithms within Chromatographic Integrators, Analytical Chemistry, 1990,62.
56. N.S.Wu, A preliminary study of Non-EMG Peaks, Chromatographia, Vol.29,No. 5/6,1990
57．赖聪，非对称峰的拟合与重叠峰的拟合操作，色谱，1987，5(5)．
58. N.S.Wu,An Approach for Measuring Peak Area of an Overlapping Pair, Chromatographia, Vol.30,No.3/4,1990
59. Peter J.Schoenamkers,Correction of the Resulution Function for Non-ideal Peaks, J.of Chromatography, 458(1988).
60. William A.Jeansonne, Measurement of statistical Noments of Resolved andOverlspping Chromatographic Peaks, J.of Chroamtography,461(1991).
61．邓勃，数理统计方法在化学分析中的应用，北京：化学工业出版社，1981：68
62．汪正范，色谱定性与定量，北京：化学工业出版社，2000．3
63．向华，色谱重叠峰面积的估算方法，分析仪器，2000，3：42—44；
64．李似娇等，色谱图拟合及重叠峰快速分离解析，色谱，1992，5：251—254；
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