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Interpretation of infrared spectra by artificial neural networks

✍ Scribed by M. Meyer; T. Weigelt

Publisher
Elsevier Science
Year
1992
Tongue
English
Weight
499 KB
Volume
265
Category
Article
ISSN
0003-2670

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✦ Synopsis

A Pascal program for the sunulatlon of artlficlal neural networks, was mplemented on a PC For mterpretatlon of Infrared (IR) spectra by means of a neural network, a back propagation model with one hidden layer and a s-id transfer fun&on has been proved to be the best of several network types The full curves of less resolved IR spectra (128 measured data pomts) were used as input elements 32 structural and substructural groups have been defined as output elements of the network The hldden layer contams 40 nodes One hundred spectra from our IR bbrary were selected as the trammg set and 50 other spectra from the same hbrary were used as the predation set After some trammg sessions (total tune 16 h) the output error was suffiaently law (0004%) In the next step It was tned to predict the structural elements of the 50 compounds of the pred&on set An lteratwe algorithm for the computatton of the specdic spectra of the predefined structural elements from the network knowledge after the trammg has been developed

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