パーソナルコンピュータを用いた赤外線吸収スペクトルのデータファイル化とフラン系化合物の構造解析

概要

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The automatic structural analysis of infrared spectrum of furan compounds was carried out using IRDC cards as a data base. Specially selected characteristic absorption band and intensity information are introduced in the method for analysis, that is, the correlation between a datum and spectrum is determined through the comparison of Gaussian approximate curve which involves mean value and standard deviation of each component as factors. In the practice of this method, 171 IRDC cards of compounds with furan ring were digitized using a personal computer, and the absorbance was normalized to determine the analytical factors. Ratind obtainad from the Gaussian approximate curve is 1,000 ultimately, when the threshold value of 0.6 was given, more than 81% of furan compounds ranged beyond the threshold value, and 32% of non-furan compounds also ranged beyond the threshold value. From this result, it is concluded that the identification of furan compound can be possible, using the Gaussian approximate curve.
明治大学の論文