药学计算可视化方法初步研究与软件开发
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摘要
药学计算可视化是指将计算机科学与药学科学相结合，采用图形图像信息处理技术来表征时间和空间变化的各种物理量以及事物内在变化规律，在屏幕上进行静态或动态显示，以便研究人员及时正确地理解和把握科学研究过程中的各种现象和结果，并进行交互处理的理论、方法和技术。
本文分别从实验过程演示和实验结果数据处理两方面研究了应用计算机技术实现药学计算可视化的方法。
为了将实验机理和过程形象、直观地演示出来，作者研究了多媒体技术及表现媒体类型，确定了使用的软件工具，并将其应用于药剂学实验过程的演示。实现了对宏观和微观的变化过程的演示，有助于用户形象地了解实验机理、物质在各反应阶段的状态，掌握实验的正确操作步骤和对正确的结果有直观的认识。药学实验演示系统软件是讲解和学习药学实验机理、操作步骤的有效工具。通过应用可视化技术开发药学实验演示系统，提供给广大药学教学人员一套简单、实用、方便、快捷的开发药学实验演示系统的完整解决方案。
在进行实验数据处理时经常要进行大量的计算，一般利用计算器和Microsoft Excel软件可以进行公式计算和统计处理，但对于特殊算法计算和复杂数据处理，尤其是多因子、非线性问题的解决则是一大难题。使用Visual Basic程序设计语言编写针对性强的Windows应用程序，同时借助Visual Basic 6.0提供的强大的数据库功能实现数据的保存、检索和调用，较好地解决了这一问题。
沈阳药科大学硕士学位论文摘要
利用 Msual Basic编程技术，开发 LD。。测定数据处理应用程序，运用该
程序进行数据处理快速。简便，其计算结果与现有其他程序计算结果基本一
致：开发固体制剂体外溶出试验数据处理程序，程序运行时分为计算累积释
放百分率和优选最佳数学模型两个相互连接又各自独立的环节，实现了累积
释放百分率的自动计算，同一坐标系下释放曲线的直观比较，常用数学模型
的拟合；开发基于人工神经网络的处方优化系统，解诀处方优化这一多目标、
非线性优化问题，利用符合拟合精度的训练结果预测给定处方的释放度，预
测结果与实验结果基本相近。
通过应用可视化编程技术开发药学计算应用程序，为药学工作者处理实
验数据提供了一种有效的解决方案。
Visualization in pharmaceutical computing is a method that integrates computer science with pharmacy science and adopts CG (computer graph) technique for displaying the varying physical quantity in time and space as well as the internal change of things. The results were displayed on the screen statically or dynamically so that researchers exactly understand and grasp various phenomenon and results, furthermore interactively process or control.
The methods were developed with which realize visualization in pharmaceutical computing and demonstrate the process of experiment or process data.
To demonstrate the mechanism and process of experiments visually, multimedia technique and representation types of medias were developed. Software that will be used was made certain. Further more this method was applied in the demonstration of pharmaceutical experiment. The processes of change and microcosmic change were displayed, this administer user to understand the mechanism or the state of the different phases of the reactions as well as master the operation approach exactly. The software of demonstration of
pharmaceutical experiment is an efficient tool. The integrated solution was
supplied to pharmaceutical staff to develop software of demonstrate pharmaceutical experiment, and this solution is simple, speedy, convenient and practical.
Usually, calculator or Microsoft Excel is used to do a mass of calculation or statistic calculation in data processing, but with which cannot execute special arithmetic or nonlinear case. Application program was developed with Visual Basic 6.0; further more data can be saved, searched and read by virtue of database.
Programming technique of Visual Basic was studied then data processing application programs were developed. Application program of data processing in determination of LDso was developed, processing data of LDso by this program, by which the result educed was consistent basically with that by other existing program, was quick and convenient. The program of data processing in determination of percent released of pharmaceutical preparation was developed; two modules included in this program are connected but independence each other, one module calculate percent released, one module regress equation; determination of percent released of pharmaceutical preparation, comparison of released curve in one reference frame and modeling mathematics model were realized by running this program. The program of formulation optimization based on artificial neural network was compiled to solve the nonlinear problem in formulation optimization. Provided parameters were used to predict the released amount of a set of formulations. The result suggested that the predicted values simulated the tested values well.
An efficient method, with which pharmacist can process data and solve practical problems more easily by applying visual programming technique to develop application program was established.
本文分别从实验过程演示和实验结果数据处理两方面研究了应用计算机技术实现药学计算可视化的方法。
为了将实验机理和过程形象、直观地演示出来，作者研究了多媒体技术及表现媒体类型，确定了使用的软件工具，并将其应用于药剂学实验过程的演示。实现了对宏观和微观的变化过程的演示，有助于用户形象地了解实验机理、物质在各反应阶段的状态，掌握实验的正确操作步骤和对正确的结果有直观的认识。药学实验演示系统软件是讲解和学习药学实验机理、操作步骤的有效工具。通过应用可视化技术开发药学实验演示系统，提供给广大药学教学人员一套简单、实用、方便、快捷的开发药学实验演示系统的完整解决方案。
在进行实验数据处理时经常要进行大量的计算，一般利用计算器和Microsoft Excel软件可以进行公式计算和统计处理，但对于特殊算法计算和复杂数据处理，尤其是多因子、非线性问题的解决则是一大难题。使用Visual Basic程序设计语言编写针对性强的Windows应用程序，同时借助Visual Basic 6.0提供的强大的数据库功能实现数据的保存、检索和调用，较好地解决了这一问题。
沈阳药科大学硕士学位论文摘要
利用 Msual Basic编程技术，开发 LD。。测定数据处理应用程序，运用该
程序进行数据处理快速。简便，其计算结果与现有其他程序计算结果基本一
致：开发固体制剂体外溶出试验数据处理程序，程序运行时分为计算累积释
放百分率和优选最佳数学模型两个相互连接又各自独立的环节，实现了累积
释放百分率的自动计算，同一坐标系下释放曲线的直观比较，常用数学模型
的拟合；开发基于人工神经网络的处方优化系统，解诀处方优化这一多目标、
非线性优化问题，利用符合拟合精度的训练结果预测给定处方的释放度，预
测结果与实验结果基本相近。
通过应用可视化编程技术开发药学计算应用程序，为药学工作者处理实
验数据提供了一种有效的解决方案。
Visualization in pharmaceutical computing is a method that integrates computer science with pharmacy science and adopts CG (computer graph) technique for displaying the varying physical quantity in time and space as well as the internal change of things. The results were displayed on the screen statically or dynamically so that researchers exactly understand and grasp various phenomenon and results, furthermore interactively process or control.
The methods were developed with which realize visualization in pharmaceutical computing and demonstrate the process of experiment or process data.
To demonstrate the mechanism and process of experiments visually, multimedia technique and representation types of medias were developed. Software that will be used was made certain. Further more this method was applied in the demonstration of pharmaceutical experiment. The processes of change and microcosmic change were displayed, this administer user to understand the mechanism or the state of the different phases of the reactions as well as master the operation approach exactly. The software of demonstration of
pharmaceutical experiment is an efficient tool. The integrated solution was
supplied to pharmaceutical staff to develop software of demonstrate pharmaceutical experiment, and this solution is simple, speedy, convenient and practical.
Usually, calculator or Microsoft Excel is used to do a mass of calculation or statistic calculation in data processing, but with which cannot execute special arithmetic or nonlinear case. Application program was developed with Visual Basic 6.0; further more data can be saved, searched and read by virtue of database.
Programming technique of Visual Basic was studied then data processing application programs were developed. Application program of data processing in determination of LDso was developed, processing data of LDso by this program, by which the result educed was consistent basically with that by other existing program, was quick and convenient. The program of data processing in determination of percent released of pharmaceutical preparation was developed; two modules included in this program are connected but independence each other, one module calculate percent released, one module regress equation; determination of percent released of pharmaceutical preparation, comparison of released curve in one reference frame and modeling mathematics model were realized by running this program. The program of formulation optimization based on artificial neural network was compiled to solve the nonlinear problem in formulation optimization. Provided parameters were used to predict the released amount of a set of formulations. The result suggested that the predicted values simulated the tested values well.
An efficient method, with which pharmacist can process data and solve practical problems more easily by applying visual programming technique to develop application program was established.
引文
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[2] K．R．Castleman著．朱志刚等译．数字图像处理[M]．北京：电子工业出版社，1998．
[3] 林锐，蔡文立．微机科学可视化系统设计[M]．西安：西安电子科技大学出版社，1996．
[4] 董鸿晔，金杰，等．计算机可视化技术在抗生素效价测定中的应用[J]．生物技术，2002,12(2)：36-37．
[5] 汤子瀛，杨成忠，等．计算机操作系统[M]．西安：西安电子科技大学出版社，1991．
[6] 陈长顺．多媒体CAI课件制作教程[M]．南京：南京大学出版社,1999．
[7] 明仲．一个多媒体CAI系统的设计与实现[J]．计算机应用,2001,21(1)：63-65．
[8] 杜俊俐．多媒体CAI课件框架[J]．计算机应用,2000,20(10)：71-73．
[9] 范剑波，郭建康．基于Web和三层CIS结构的DBCAI系统的设计与实现[J]．计算机应用,2001,21(4)：47-49．
[10] 洪建忠．3D Studio MAX R3虚拟世界的神奇传说[M]．北京：北京大学出版社,2000．
[11] 佳文工作室．Flash 5.0创作实例教程[M]．北京：电子工业出版社,2001．
[12] 清汉计算机工作室．Authorware5.0多媒体制作实例[M]．北京：机械工业出版社,2000．
[13] 张显库，张均东．Visual Basic程序设计[M]．大连：大连理工大学出版社，1999．
[14] Microsoft公司著，希望图书创作室译．Microsoft Visual Basic6.0 Component Tools Guide[M]．北京：北京希望电子出版社，1999．
[15] 徐叔云，卞如濂，陈修．药理实验方法学[M]．北京：人民卫生出版社，1982．
[16] 孙瑞元．定量药理学[M]．北京：人民卫生出版社,1987．
[17] 刘昌孝，孙瑞元．药物评价实验设计与统计学基础[M]．北京：军事医学科学出版社，2001,84-88．
[18] 麦中凡，吕庆中，等．计算机软件技术基础[M]．北京：高等教育出版社，1999．
[19] 郑人杰，殷人昆，等．实用软件工程[M]．北京：清华大学出版社，1997．
[20] 奚念朱，顾学裘主编．药剂学[M]．第三版．北京：人民卫生出版社，1995：510-532．
[21] 平其能．现代药剂学[M]．北京：中国医药科技出版社，1998，168-178．
[22] 葛为公．片剂释放度的计算程序[J]．中国医院药学杂志，1987，7：522．
[23] 许静芬，吕竹芬．用Excel软件计算药物制剂的溶出度[J]．中国医药工业杂志，2001，32(2)：55-57．
[24] 张晓乐，等．潘生丁片溶出度实验考察[J]．中国药学杂志，1990，25：538．
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