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

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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.