The Neural Network as a Tool for Multispectral Interpretation
- 1 January 1996
- journal article
- research article
- Published by American Chemical Society (ACS) in Journal of Chemical Information and Computer Sciences
- Vol. 36 (2) , 231-238
- https://doi.org/10.1021/ci950094+
Abstract
A neural network which utilized data from the infrared spectra, carbon-13 NMR spectra, and molecular formulas of organic compounds was developed. The network, which had one layer of hidden units, was trained by backpropagation; network parameters were determined by a simplex optimization procedure. A database of 1560 compounds was used for training and testing. The trained network was able to identify with high accuracy the presence of a broad range of substructural features present in the compounds. The number of features identified and the accuracy were significantly greater as compared with networks using data from a single form of spectroscopy. The results have significance for the SESAMI computer-enhanced structure elucidation system.Keywords
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