The first-order rate constants of PAN decomposition were experimentally determined in the temperature range from 12 to 35°C. Simulation calculation was also performed under quasi-atmospheric conditions by a modified chemical reaction model including the experimentally determined rate constants of PAN decomposition. It was revealed from these studies that oxidation of nitric oxide is promoted by PAN decomposition in the presence of propene because of the addition of new pathways containing OH radical as chain carrier and that the degree of promotion of oxidation is controlled by the decomposition rate of PAN which has strong temperature dependence.
An 1H-NMR database of sugars is made on a Macintosh computer by using a database software, File Maker pro developed by Claris Co. This database aims to assist individual carbohydrate chemists to file the necessary NMR data with references and to make most use of them for spectral identification of sugars of unknown structure. To achieve the above aims, several ideas are introduced : output data on screen or printer showing several layouts such as data-card in which NMR data are combined with chemical structure, sequential data-cards of three/six records on a single screen/page, data-table with the result of statistical calculations, etc. NMR data searched or sorted can be easily exported to other application softwares, for instance, to HNMR.BAS which has been developed by the author and runs on MS-DOS system to display NMR line-spectra of carbohydrates.
A software for the study of the chemical structure and properties of biologically active molecules was developed. The software refers to 95 compounds belonging to the following families : eicosanoids (prostaglandins, prostacyclins and thromboxanes), steroids (hormones and vitamins), antibiotics, opioids and vitamins. Molecular graphics of ball-stick and space-filling models are shown on a display, together with some physical, chemical and biological properties of the compounds.
A molecular graphic program 'Modrast-E' which we developed on an NEC personal computer was converted to the Sun workstation. The software has the same function as the personal computer version, but a new function to display partially clipped space-filling mode was added. This is effective to see the inside of molecules, such as in inclusion compounds.
Marihuana was discriminated using cluster analysis programing in Basic. The peak areas of three compounds in marihuana separated using gas chromatography (GC) and the areas of eight mass fragment ions obtained using gas chromatograph-mass spectrometry (GC-MS) were used for the discrimination. These areas were correctedusing an internal standard and normalized according to a definite rule. This normalization method gave smaller experimental errors than those found by using only an internal standard. The normalization values were used for cluster analysis. As a result, the discrimination of marihuana was performed using the minimum Euclidean distance and the result was shown with the dendrogram obtained from the cluster analysis.