Validation of a computer-program for the interpretation of infrared spectra |
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Authors: | R Salzer S Thiele H Thomas |
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Institution: | (1) TU Dresden, Institut für Analytische Chemie, D-01062 Dresden, Germany, DE |
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Abstract: | The capability of a modern interpretation system for IR spectra has been tested, in which the process of structural assignment
is modelled by methods of fuzzy logic. Figures of merit were generated for different interpretation algorithms. These figures
of merit permit the validation as well as a comparison of independent interpretation systems. The influence of the sample
preparation practice onto the information content of the resulting spectrum has been evaluated as well. Automatically generated
band tables show only restricted reliability.
Received: 13 February 1997 / Revised: 1 April 1997 / Accepted: 3 April 1997 |
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