Research And Development Of MS Data Processing Experimental Software Platform

"Research and Development of MS Data Processing Experimental Software Platform"belongs to"the National fifteenth Technology Project"-------the fifth branch project of <>------<>, whose major task is to research and develop the data processing system for MS machine.Material particle is ionized by mass spectrograph, separated according to different mass-to-charge ratio by proper electric or magnetic field, and then analyzed quantitatively and qualitatively by test special ion flow intensity.Chromatograph is an important separation and analysis method, which is the best powerful method of analysis. It is called Chromatographic Production Curve drawn by the ratio of intensity of electric signal to time; the standard chromatographic peak is normally distributed.Mass Spectrum is very sensitive, powerful for qualitative analysis, but too complicated for quantitative analysis; Gas Chromatograph is powerful for separation and easy for quantitative analysis, but weak for qualitative analysis. So, we combine two methods to make up for each other's deficiencies.GC-MS is, for our country, too technology-complicated to produce, so has to been imported paying a lot. In the recent years, the research and development of MS has more progress, but the major research is just on scientific research sample machine. There are seldom match data processing systems. The domestic market is dominated almost by the machines of Agilent and Finnigan Company.Thus, it is very important and eager to research on this project.Referring to the excellent MS data processing system abroad-------AMDIS and QualBrowser, System'main window is designed to two split windows, the up is used to show chromatogram map, the down is used to show current MS map. If it is necessary, the user could choose data list to show. After researching the MS data, there are three windows in the screen. The left window is to show molecular formulae arranged by matching the similar coefficients. The upper right window is to show molecular map, and the lower right is to show referenced MS map. There are two ways to process the data: one is to input the accurate data to dialog; the other is to drag or click in the maps. Then the results of processing both of them are shown immediately. Both of MS and chromatographic map are shown by ActiveX control. There are three ways to show chromatographic map include TIC, Mass Range and Base Peak; MS map is shown by bar graph.The system is divided into three layers in logic that are file layer, data interface layer and data processing layer, in order to separate the data from logical processing. According to the division, I define the four main Classes: CDdataModel,CModel,CChrDataPorc and CMSDataProc. CDdataModel, which is file layer, reads binary data flow from files; CModel, which is data interface layer, reads the data from CDdataModel and write into CChrDataPorc and CMSDataProc Classes; CChrDataPorc, which is business logic layer, processes the chromatographic data; CMSDataProc, which is also business logic layer, processes the MS data.The data is not saved in the database, but by file format, which we take into consideration according to a variety of factors including standard interface between data file and high-level language, easy to reading and writing; multiplatform, portability and the format have existed and applicable to a great variety of standard file format.Combining with the characteristics of XML language, such as self-description, independence, extensibility, convenience of network transmission, we adopt XML format and code with Base64 to keep the data secret. In the same time, we discuss storage structure existed MS data file with raw format, accomplish the system which could read data of raw format file, and implement two formats'conversion.In part of data processing algorithm, the architecture introduces smoothing algorithms including Gaussian and Boxcar and so on. There are three algorithms for detection of peak, which are: Slope detection, statistics detection and imitation artificial intelligence detection. The user could use different methods to judge peaks according to difform peaks. In some cases, they judge different peaks by inputting parameters. The parameters of a peak include retention time, height of peak, area of peak, signal to noise ratio and so on. The system computes area of peak by integral method. This setting that noise value uses 100 points after 0.5 seconds of peak appearance conforms to the most situations. Background rejection algorithm is put forward in this paper.MS library's MS data comes from NIST02 library and has 14798 different compounds MS map. All the library is divided into two parts: 1.MSTLIB and corresponding index file and 2.other unrelated information with MS searching.MS library searching is implemented by dynamic library style. Subsystem'searching algorithm applies VF, which is used in Graph Isomorphism and backtracking of sub graph matching. It is a universal method of matching graph. It could be applied into sub structure search of two-dimension in chemistry field.The work in the paper done in the domestic research is a new field, with the purpose of application. Quality analysis has tended to maturity, but the quantity analysis is still in the early stage of development. The work I do includes researching file format conversion, accomplishing perfect quality analysis, implementing methods of computing parameters used to quantity analysis.