Research And Development Of GC-MS Software System

In recent years,along with the high-speed development of technology,the technique of analysis chemistry is changing everyday.Especially instrumental analysis absorbed the latest technical achievement,particularly the computer technology is developing so rapidly that is expected to give intelligent Analytical instrument of more convenient to make people get away from the traditional experiment handicraft operation.At present people have more expectations of Analytical Instrument with the exaltation of the productivity.To keep the pace of development of technology,Analytical Instrument will keep on developing and the computer technology will play an important part all through the way.Domestic scientific instrument industry followed the example the former Soviet Union mostly.But the developments of the related industry were all extremely slow-moving and in stagnation appearance before reform.I think one of important reasons were we didn't take advantage of computer technology.The capability of software development was so weak that we didn't make much progress in scientific instrument domain for long period of time.The research and development of MS software platform will make up this weakness in the very great degree."Research and Development of Experimental Data Process Software System of MS" 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.This article introduced a software system of data analysis and processing,which is specific for Chromatograph Mass Spectrometer Instrument that developed in our country, to analyze data qualitatively and quantitatively with chromatogram mass spectrometry technology.The design scheme and implementation of some key parts of the system are provided in detail.According to the function and the performance requirements of the system,there are two key problems to solve:one is the data model design,namely how to view the data,the other one is how to design data processing model,namely how to process the data.The main object is the CG-MS data.MS data is the spectrum arranged by the mass after the MS instrument ionized the Chemical composition.CG data is the total ion flow intensity spectrum formed by adding all the MS data of one Scanning cycle.Before analyzed by computer,data model needs to be set up for the raw data information.Based on object-oriented design principle and the feature of GC-MS data,defined mass spectrometry data objects,chromatographic data object and the auxiliary data object.The model offers multidimensional(1-d and 2-d and 3-d) and polymorphism(bar chart,the curve chart and the data table) views,and provided a more flexible and rich data source.The computer save all the GC-MS data,scanning time/scanning degree,experimental conditions and sample information in XML files.The system reads data from the XML files, shows it to the users in various ways and offers many functions to process the data.This system separated the processing model from the data model.Each kind of algorithm is a tool for abstract data objects and receives data input,given data output.All of the tools encapsulated in a library objects,forming a similar toolbox model.In the library,establish a high-level interface facade mode to coordinate internal management and provided a simple interface,make all tools and interactions between objects to minimize dependence.This design can not only convenient calls for data processing various algorithms and is very easy to modify and expand.Based on the data model,the algorithm model design and the performance of the system requirements,use modularized method'to form the whole system framework.Each module is responsible for a relatively independent function,avoid large changes in the maintenance of the system.On this basis,the system Abstract for five logic system to attune of whole function. Respectively:original data layer,the application data layer,coordination layer,data processing layer and data display layer.According to the characteristics of the system design,used c++ for programming language to implement the software,used dynamic link library to realize the modules,used vector template in STL to save data as the container.In the development process,the system used the rapid development model,improved gradually according to the user's demand.In each stage of the development,the software will be tested by the users and adapted to the user's feedback.After Six months running and test,the software has been perfect in practical,robustness,stability,etc.Now the qualitative analysis ability of the software is very good,but the quantitative analysis still needs further perfection.With the continuous improvement of the function of the hardware,software also need to be constantly changing,this is why the system has been designed to have high maintainability and scalability.