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Infrared Qualitative Analysis Automated by Use of an Electronic Computer and a Spectral Data File with Band Intensity Information

Volume 36, Number 2 (April 1982) Page 148-153

Saëki, Shinnosuke; Tanabe, Kazutoshi; Tamura, Tadao; Tasumi, Mitsuo; Suzuki, Isao


An infrared date file with intensity information has been prepared, based on the first 5000 spectra of the data cards of the Infrared Data Committee of Japan (IRDC). A computer program has been developed for the qualitative analysis of binary mixtures using this data file. The program has been applied to 11 binary mixtures; for ten of them it has provided correct answers among the first three compounds outputted by the computer. The computer time necessary for the analysis of a sample mixture was approximately 1 min in TSS mode, excluding the time for the input and output of data. The one unsuccessful case has been proved to be due to the unusual character of the infrared spectrum of one of the components (C2Cl6). Hence this failure does not indicate any serious defect in the program; the developed program has proved to be of practical use.