Artificial Neural Networks and Their Use in Chemistry

Department of Chemistry and Physics, Wesleyan College, Macon, Georgia 31210 

The issue facing chemists today is not how to generate data, which not so long ago was actually quite difficult and time-consuming, but how to extract useful information from the data generated. As a consequence, a branch of chemistry known as chemometrics began to evolve in the late 1960s.i Chemometrics is broadly concerned with the extraction of useful information from chemical data. Until about 1990, chemometrics primarily involved appli- 

Reviews in Computational Chemistry, Volume 16 Kenny B. Lipkowitz and Donald B. Boyd, Editors Wiley-VCH, John Wiley and Sons, Inc., New York, 2000 

In the late 1980s chemometridans and other chemists rediscovered another tool, the artificial neural network (ANN) which, as it has turned out, has made a significant impact on the war on data interpretation. We say rediscovered because the idea for ANNs germinated in 1943. Before continuing with a brief introduction to ANNs, it is worth noting that although chemometrics was once the province of analytical chemists, this is certainly not the case today virtually every branch of chemistry has been affected by this discipline. 

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Boyd, Eds., Wiley-VCH, New York, 2000, pp. 53-140. Artificial Neural Networks and Their Use in Chemistry. 

Keith L. Peterson, Artificial Neural Networks and Their Use in Chemistry. 

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