The importance of chromatogram and spectrum peaks can be measured by mutual information between peak and attribution of measurement behavior. The theory was derived through information entropy. Peak mutual information of gas chromatogram for air pollutant was calculated based upon the theory derived. Mutual information is able to use as a measuring rule to extract important peaks from many trivial peaks and enable peak identification by entropy decomposition into each attribution. As a result a peak which has great mutual information might be useful for chemical interpretation of chromatogram.
In order to improve the functions of the prototype software (BASIC) for evaluation of the reaction rate experiment done by students of the teachers college, a new software "SEIZAN" has been developed using language C. Easy operation and new functions which enable to diagnose improper laboratory procedure and analyse the effect of reaction conditions are well working.
By the appearance of QuickTime in the Macintosh system, we can treat video animation data freely like handling a text file. The multimedia technology will promote the use of a video movie in development of CAI software in chemistry. Particularly, we have edited a video movie to a short interval (few minites) file and have used it in CAI software for an epoch-making method. We have started to develop multimedia software adapted to QuickTime as teaching materials for Instrumental Analysis. This application is still at the research stage and has only used rarely in practice.
A new equilibrium system composed of four kinds of (Lisoleucinato) chromium (III) complexes was discovered in N, Ndimethylformamide (DMF). In order to determine rate constants in the square network reaction scheme, an analytical method for the mole fraction-time curves by the combined use of the numerical integration and the least-squares method with simplex optimization was proposed. The usefulness of this method was evaluated by simulating experimental data in various conditions, and the appropriate experimental conditions to obtain more precise results were sought.
A new simplex method, developed for high dimensional optimization, was applied to peak separation. Overlapped Gaussian peaks were used to evaluate its accuracy and speed, compared with the modified simplex method, widely used in various studies. Successful results for the separation of overlapped peaks were obtained with the proposed method.
We have ported UNICS III (Universal Crystallographic Computation Program System III), which has been used by many researchers on the main frame computer systems for more than ten years, to the personal computer and the engineering workstation. We selected the 32-bits MS-DOS computer as to the personal computer and the UNIX computer as to the workstation. On MS-DOS we have gotten the execution speed a little faster than that of the main frame system FACOM of fifteen years ago, while on UNIX we have obtained the speed several times as above and the environment that resembles JCL on the main frame systems. We have also ported the programs which display and print the crystal structure with ease. One can embed and edit the obtained figures of the crystal structures of any size in a computer document.