Surfactant Information Management System

Because of the amphiphilic structure, surfactants has been widely used in variousifelds such as agriculture and industry. For the past few years, research anddevelopment of new surfactants develop fast in the new science and technology area.With the rapid development of computer technologies and molecular graphics,computer-aided study has become a necessary tool for molecular design based on adatabase in developed countries. This paper mainly studied on the following aspects:(1)Basedon the analysis of several existed database management systems, asurfactant information database, which includes physical and chemical parameters,product information, formula and map data, has been established by using Access.Data can be added and modiifed to database by using application which is written byVisual C#. Now, nearly thousands of commonly used surfactants information in ourdatabase.(2)Two sets of physical and chemical parameters were used to forecast HLB andLogCMC values of surfactants. We use two different parameters to establishedforecasting models of sulfate, sulfonate, carboxylate and polyoxyethylene ether toforecast HLB valuea and LogCMC value. After a comparison of the two forecastingmethods, we found that prediction models which were established by the secondparameter can accurately predicted the HLB and LogCMC values. Furthermore VisualC#was used to wrote the forecasting module to forecast HLB and LogCMC values.(3)2D chemical substructure retrieval module was established. When using C++language reading and writing binary data stream type automatic recognition tfinction,the chemical structure information were stored directly as a binary file, which read theinformation directly to the GMA algorithm variables. Then it is used by the surfactantinformation management system as a dynamic link library to achieve the retrieval ofthe2D chemical substructure.