Research And Development On Collecting And Processing System Of Chemical Data Based On Chemometrics

Along with the increasing application of computer in scientific research works, it is a promising aspect in computerization of analytical chemistry to upgrade and reconstruct the software of the existing mid-and mini-type analytical instructments integrating with data processing method based on chemometrics while there is no need to changing the hardware of these instruments. At present, there are lots of commercial softwares of data processing and analyzing provided by the abroad companies, such as SPSS, ORIGN. SPSS fits to treat data in the field of social science. ORIGN is an widely used software in scientific research fields, whereas it is not a the chemical data processing and analyzing system is not integrated. Therefore, it is of interesting to developing a special software having independent. copyright which fits to collecting, processing and analyzing chemical data to meet the needs of the chemists.Firstly, the status of the application of chemometrics and computer in chemistry was reviewed in detail with 81 references in Chapter 1.In the light of sofware engineering ideology, the whole design and developing flow and chart fo this system was programmed at length in Chapter2, which is helpful to insuring the quality of the software, even to upgrading and maintaining the software in future. In addition, some technologies introduced in this software were discussed detailedly therein.Thereafter, the sub-system dealing with collecting and displaying of real-time data was researched and developed in Chapters. The design of data collector and the COM communication between data collector and computer were deeply discussed. Moreover, the programs of smoothing and dynamic displaying of real-time data, as well as the report printing system were developed.After systematic study of the principles and arithemetics of many chemometrics methods, in Chapter 4, the sub-system dealing with the offline data was developed on the basis of chemometrics in which the-in-universal ability was taken into account. In this sub-system, a toolbox of multivariate calibration, a toolbox of chemical factor analysis, a toolbox of cluster analysis, a toolbox of overlapping peak resolving were involved.In the fifth chapter, some application examples of the software were given, which included the collecting and displaying of real-time data, chemical factor analyzing of simulative data and curvefitting of simulative overlapping peaksLastly, the characteristics and functions of the system were summarized in Chapter 6, while the questions needs to further studying were also proposed.The software has the characteristics of compact operating interface, convenience in using, rapidity and nicety of operation, and its stronger currency. And the software is easy to extending and upgrade in the future. This software meets the needs of modernization and computerization of analytical lab in certain extent.