Simulation Of PTGC Retention Time And Construction Of GC-MS Virtual Laboratory

GC-MS is the most maturest one of all coupling technique.High efficient separation technology combined with abundant structural information provided by Mass Spectrometry , which makes GC-MS routine means of trace organic analysis experiments .But the complex structures, high prices and abstract principle, the construction of GC-MS virtual laboratory is a comparatively complicated process.Based on chromatographic theory and development technology, predicted model, development mode and implementation technology of GC-MS virtual laboratory were determined.According to chromatographic basic theory and the relationship between chromatographic retention, temperature and flow rate during PTGC process , a predicted model for material retention parameters in different experimental conditions was constructed: Ink = A + B/T. A and B are constant,different organics corresponds to the A and B. Amongthem, T is the modynamic temperature at time t, relationship between T and t during PTGC processis simplified as: T_t = t₀ + r×t .In the basis of forecasting model, an networked, scenarized, highly interactive and intelligent GC-MS virtual instrument and virtual laboratory were constructed in the paper by using the flash 8.0 technology and the ActionScript 2.0 program technology.It has been realized which is from controlling the instruments to drawingdynamic chromatogram line, from spectra processing to qualitative analysis and quantitative analysis.The whole GC-MS experiment process can be simulated. The results in the virtual experiment are close to those in the real experiment,most of deviations are less than one percent, and the maximum deviation is no more than one percents. This paper uses the interactive design based on exterior data transmission and sharing to construct comprehensive chemistry NVL. This construction pattern not only speeds up the rate of network running, and also solves the problem of procedure versatility. It is extremely effective and convenient to modify, extend and share. It embodies that virtual laboratory has a more effective second development interface and higher second development value.In the VL, the whole experiment process with vivid scene has been simulated, and each kinds of simulated operation could be performed according to actual experimental operation. Moreover it can deepen understandings of the experiment process and the correspondingchromatography theories. It has widely practical prospects in chromatography experimentsand the operation training of chromatography instruments.