This paper describes a review of microcomputer-aided instruction in chemistry curriculum through the author's oversea research work, and a policy of preparation and practical use of chemical education software. Microcomputer software is needed for the chemical education, but it seems that there are not so many kinds of software in Japan. The author has studied on chemical education software and published some attractive results. Microcomputer software of chemical education may cover the chemistry curriculum.
A personal computer system to identify infrared spectra with neural network has been developed. A double layered system with neural networks of 250, 40, 40 units for input, intermediate and output layers respectively, has been con-structed. The networks have been trained using about 1000 spectral data. The system can identify infrared spectra in a short time as compared with ordinary database search method.
We proposed a format for encoding chemical structural data including 2-dimensional coordinates, connection tables and auxiliary data for drawing chemical structures. This format named chemcode is defined independent of hardwares and softwares on which the chemical structure is built. We also developed progrems to convert the structural data made by ChemDraw on Macintosh to chemcode and vice versa, and a program to draw chemical structure on CRT display of PC-9801 (personal computeer of NEC). Thus it was proved to communicate chemical structure between different computers.
Molecular mechanics was applied for determination of favorable hydration modes to the phosphate group in the phosphatidylcholine head group. The result shows that there are three favorable hexagonal arrangements of the head groups, in all of which five water molecules can be placed around each phosphate group.
A user-friendly computer program (RE) for chemical kinetics mostly in combustion has been developed. Handling any number of reversible or irreversible reactions with arbitrary third body, RE simulate homogeneous gas phase chemical reactions under various conditions. For sensitivity analysis in chemical kinetics, RE compute first-order sensitivity coefficients with respect to rate parameters and initial conditions by the modified direct method which offer saving in calculation time.
Various characteristic properties of 110 (max.) elements can be expressed as a bird's eye view on a Personal-Computer CRT screen. The program was written by Microsoft QuickBASlC Ver.4.5. The data for these elements were collected with the lotus-1-2-3TM, and partially transformed to the datafile for the QB program. The program can be utilized on NEC PC-9801VM2, EPSON PC-386S, Toshiba J 3100-GS001 (and other IBM compatible machines).
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