Intelligent Information Processing System for Carbon-13 NMR of polymers including databases

本文开发了一种基于个人计算机硬盘的聚合物C-13核磁共振智能信息处理系统，该系统由生物图形数据库（DB）、化学位移数据库（DB）和光谱图数据库（DB）组成，并在此基础上建立了一个回答化学位移输入所固有的最可能聚合物的专家系统。从10NB主文件PCMRDB中，对化合物、版本、年份、编码、第一作者5个索引进行倒排。这只需要几秒钟的时间。原始主文件通过删除不必要的空间被压缩到70%，因此这个辅助文件提供了大约1.5分钟的高速检索。使用8MB内存磁盘和BASIC编译器。利用dBASEIII OLUS建立了以化学位移等相关数据为主的关系数据库。采用68种典型聚合物和525种化学位移的原始数据。编写了一个应用程序来检索化学移位中的参考代码。通过图像扫描仪将核磁共振波谱图存储到磁盘存储器中，数据压缩后可在IMB存储器中存储100张图。复制的数字可以显示全尺寸或部分尺寸。通过输入化学位移数据，建立规则型和框架型专家系统来回答聚合物名称。前一种类型是由“Sogen”制备的，对40种聚合物使用300条规则，并取得了良好的结果，命中率为90%，但无法区分相似的聚合物。后一种类型是由“KBMS”引起的。除化学位移外，还考虑了强度、肩部、1ppm区间内相邻峰。这种框架类型的ES成功地区分了类似的聚合物，如乙烯-丙烯-共聚物。

An Intelligent information processing system based on personal computer with hard disk for C-13 NMR of polymars, consisting of biblis graphic database(DB), chemical shift DB, and spectral figure DB, and further, an expert system answering most probable polymers inherenced by the input of chemical shifts, has been developed.1. From 10NB master file PCMRDB, inverted file was prepared for five indices of compound, editon, year, coden, and first author. It takes only a few seconds Covetrieve such items.2. Qriginal master file was condensed to 70% by deleting unnecessary spaces and so on this secondary file serves a high speed retriveal about 1.5 min. Using 8MB RAM disk and BASIC compiler.3. An relational database mainly consisted of chemical shifts and other related data was set up by dBASEIII OLUS. Original data were adopted from typical 68 kinds of polyners and 525 chemical shifts. An application program was made to retrieve reference codes from chemical shifts.4. NMR spectral figures were stored into disk memory by image scanner, and data compression can store 100 charts in IMB memory. Reproduced figures can be displayed with full size or partial size.5. Both of rule type and frame type expert system were set up to answer polymer name by the input of chemical shift data. The former type was prepared by "Sogen", using 300 rules for 40 polymers, and showed good results with 90% hitting, but was unsuccessful to discrimcinate similar polymees. The latter type was mad by "KBMS." Besides chemical shift, intensity, shoulder, neighboring peaks in 1 ppm interval, was considered. This frame type ES succeeded in discriminate similar polymers, such as, ethylene fropylenecopdymers.