表面活性剂及其剂型应用服务系统的研发

Design and Research of Surfactants and Formulations Application Service System 1.0

研究设计并建立了一种表面活性剂及其剂型应用服务系统。该系统基于.NET技术平台,用Visual C#编写表面活性剂及其剂型应用服务系统的应用程序,建立了可供查询和数据输入的化合物理化性质检索模块、子结构检索模块、农药配方数据库检索模块、图谱数据库检索模块及预报功能模块等。在子结构检索模块中,该系统将画图工具JME Editor以JavaApplet形式内嵌到Winform程序中,运用GMA算法,实现二维子结构检索。在预报模块中,运用有效链段加和法(ECL,基团加和法)和定量构效关系(QSPR)方法预测亲水亲油平衡(HLB)值及临界胶束浓度(CMC)值。

Based on .NET technology platform, this paper designs and implements surfactants and formulations application service system, which provides physical and chemical parameters of compound module, 2D substructure search module, pesticide formulations retrieval module, chemical profile retrieval module, prediction module and other functional module. In 2D substructure search module, the system uses drawing tools JME Editor which is embedded in Winform program in the form of Java Applet and GMA algorithm to implementation of 2D substructure search. In prediction module, group additivity principle and QSPR models （QSPR） are used to predict hydrophile-lipophile balance （HLB） values and critical micelle concentration （CMC） values.