Deriving the 3D structure of organic molecules from their infrared spectra |
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| Affiliation: | 1. Dept. of Chemical Enginering, Carnegie Mellon University, 5000 Forbes Ave., Pittsburgh, PA 15213, USA;2. National Energy Technology Laboratory, 626 Cochrans Mill Road, Pittsburgh, PA 15236, USA;3. AECOM, P.O. Box 1959, Albany, OR 97321, USA |
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| Abstract: | The representation of the 3D structure of a molecule by a radial distribution function (RDF) code is described. The use of the RDF code for the simulation of an infrared spectrum by a counterpropagation (CPG) neural network is shown. Furthermore, a CPG network can also be operated in reverse mode: on input of an infrared spectrum an RDF code is obtained for which a 3D structure can be searched in a database. An empirical modelling process is used to refine this 3D structure to obtain a three-dimensional model of the molecular structure that corresponds to the infrared spectrum. |
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