基于程序升温法保留时间预测的气—质联用系统虚拟实验室的构建
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摘要
虚拟现实技术日益成熟,使虚拟仪器(VI)和虚拟实验室(VL)在科学研究、教育培训等方面得到广泛关注和应用。其中网络化、场景化、智能化和高交互纯软件形式的虚拟仪器(S-VI)和仿真虚拟实验室(E-VL)更是以其出色的性价比正成为研究热点。
GC-MS是目前所有联用技术中最成熟的一种,高效的分离技术与质谱法提供的丰富结构信息相结合,使GC-MS成为痕量有机分析实验的常规手段,但气-质联用仪价格昂贵、结构复杂、原理抽象,因此气-质联用系统虚拟实验室的构建是一个相对复杂的过程。本论文在深入研究色谱实验室理论及其开发技术的基础上,确定了气-质联用系统虚拟实验室的数学类型、开发模式和实现技术。
依据色谱基本理论,色谱柱程序升温过程中色谱保留值与温度变化及流速的关系,本文构建了气相色谱程序升温法(Gas chromatography temperature programming简称PTGC)中不同色谱分析条件下保留参数的预测模型:Ink=A+B/T,A,B为常数,不同的有机物对应不同的A,B值。其中T是t时刻的热力学温度,在线性升温过程中T与t的关系式我们简化为:T_((t))=t_0+r×t。
在预测模型的基础上,本文利用Flash 8.0矢量动画技术和ActionScript 2.0编程技术,构建了一套网络化、场景化、高交互、智能化的气-质联用系统虚拟仪器和虚拟实验室软件。实现了从控制仪器操作到动态绘制色谱流出曲线;从谱图处理到定性分析和定量分析,模拟了气-质联用系统实验的全过程。虚拟实验中得到的各种模拟结果与真实实验结果十分相近,偏差大部分小于1%,最大偏差也不超过5%。该虚拟实验室采用外部数据传递和内部数据传递相交互的设计方案,此构建模式不但加快了网络运行速度,而且非常有效地解决了程序的通用性问题,十分方便后续的修改、扩充及共享,体现了虚拟实验室具有更有效的二次开发接口和更高的二次开发价值。
所开发的虚拟实验室可以对实验过程进行完整展现,具有逼真场景,并可按真实仪器操作过程进行各种模拟操作。同时,可以加深用户对实验过程及相应的色谱理论的理解,这对于气-质联用系统虚拟实验的教学和仪器操作培训具有较大的推广应用价值。
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) = t_0 + 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.
GC-MS是目前所有联用技术中最成熟的一种,高效的分离技术与质谱法提供的丰富结构信息相结合,使GC-MS成为痕量有机分析实验的常规手段,但气-质联用仪价格昂贵、结构复杂、原理抽象,因此气-质联用系统虚拟实验室的构建是一个相对复杂的过程。本论文在深入研究色谱实验室理论及其开发技术的基础上,确定了气-质联用系统虚拟实验室的数学类型、开发模式和实现技术。
依据色谱基本理论,色谱柱程序升温过程中色谱保留值与温度变化及流速的关系,本文构建了气相色谱程序升温法(Gas chromatography temperature programming简称PTGC)中不同色谱分析条件下保留参数的预测模型:Ink=A+B/T,A,B为常数,不同的有机物对应不同的A,B值。其中T是t时刻的热力学温度,在线性升温过程中T与t的关系式我们简化为:T_((t))=t_0+r×t。
在预测模型的基础上,本文利用Flash 8.0矢量动画技术和ActionScript 2.0编程技术,构建了一套网络化、场景化、高交互、智能化的气-质联用系统虚拟仪器和虚拟实验室软件。实现了从控制仪器操作到动态绘制色谱流出曲线;从谱图处理到定性分析和定量分析,模拟了气-质联用系统实验的全过程。虚拟实验中得到的各种模拟结果与真实实验结果十分相近,偏差大部分小于1%,最大偏差也不超过5%。该虚拟实验室采用外部数据传递和内部数据传递相交互的设计方案,此构建模式不但加快了网络运行速度,而且非常有效地解决了程序的通用性问题,十分方便后续的修改、扩充及共享,体现了虚拟实验室具有更有效的二次开发接口和更高的二次开发价值。
所开发的虚拟实验室可以对实验过程进行完整展现,具有逼真场景,并可按真实仪器操作过程进行各种模拟操作。同时,可以加深用户对实验过程及相应的色谱理论的理解,这对于气-质联用系统虚拟实验的教学和仪器操作培训具有较大的推广应用价值。
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) = t_0 + 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.
引文
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[10]周涛.虚拟仪器及其未来应用.研究与探索,2005,19(5):403-407.
[11]同长虹,李建政,刘经华.虚拟仪器的开发和应用.信息技术,2005,34(2):26-27.
[12]张天一,虚拟仪器技术研究—虚拟频率特性测试仪系统软件开发::(硕士学位论文).解放军信息工程大学,2005.
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[25]李仁发,周祖德.虚拟实验室网络体系结构研究.系统仿真学报,2002,14(13):359.
[26]刘筱兰,张薇,程惠华,王本立.虚拟实验室的类型及发展趋势.计算机应用研究,2004,(11):8.
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[28]K.-P.Beier.Virtual Reality:A Short Introduction.
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[30]吴超.仿真虚拟实验室的架构理论与实现方法研究:(硕士学位论文).大连:大连理工大学大学,2004.
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