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SCHRADER ET AL. lA:_:NA~l~Y:S:1S===::::! SPECTRA HIDENTIFICATION .. l:l~S_ _ _~ OlECULAR OR CRYSTAL STRUCTUR Fig. 1. Computer applications in vibrational spectroscopy. During the last years technical development induced considerable impact of computer-techniques on vibrational spectroscopy. There is a surprising increase of the application of infrared spectrometers, which are directly coupled to mini computers. Most of these systems have the ability to perform the different editing procedures, shown in figure 1.

Chern. Phys. 59, 2284 (1973). b) CNDO; D. Bougeard, S. Bruggenthies, B. Schrader, J. Mol. Struct. (in press) . G. B. S. Hush, Chern. Phys. 38, 319 (1979). C. M. B. Person, B. Crawford, J. Chern. Phys. ~, 1266 (1956). e) CNDO; M. Spiekermann, D. Bougeard, B. Schrader, J. Mol. Struct. (in press). W. R. Pearce, J. Chern. Phys. 69, 2196 (1978). E. Blom, C. Altona, Mol. Phys.

Automatic Identification Our identification process is developed on the base of a paper of Rann (10). In this paper a spectrum is encoded as a number of ten digits. 000 40 B. SCHRADER ET AL. I 0 1 1 1,1,1,101,1,1,1,1' l' I INTENSITIES I::::: 1600 [BIT] CODING POSITION AND INTENSITIES OF SELECTED BANDS I ::::: 100 [BIT] REPRESENTATION AS CODENUMBERS BINARY CODING Fig. 2. Correction and reduction of vibrational spectra. 41 COMPUTER EVALUATION OF IR AND RAMAN SPECTRA 1 100 3 4 5 6 7 8 9 10 2 1 \ 80 lL o1 2 %T I.

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