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概要
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The 5000 infrared spectra included in the IRDC cards were coded numerically into the numbers of twelve figures, and were retrieved by the use of an electronic computer. The wavenumber region from 1800 to 650 cm<SUP>-1</SUP> was divided into twelve parts, and the coded number of twelve figures was constructed by the position of the strongest peak in each part. The error, which is the sum of absolute differences in twelve figures between unknown and reference spectra, was computed and stored in the electronic computer. For twenty compounds whose errors were the smallest, their serial numbers and errors were printed out on a line printer. The histogram of errors for 5000 compounds shows a maximum around an error of 40, which is about twice as large as in the case of Rann {<I>Anal. Chem</I>., 44, 1669 (1972)}. When 76 unknown samples were searched, 61 showed the smallest errors between the unknown and correct spectra, and it can be concluded that the probability of finding the correct spectra in this method is about 95% or higher.
- 社団法人 日本分析化学会の論文