Computer-Aided Identification of Organic Molecules by their Molecular Spectra

Abstract

I. INTRODUCTION In recent years the different branches of analytical chemistry, especially those dealing with the identification of individual molecules, as well as qualitative and quantitative analysis of molecular mixtures, have become increasingly important. Questions in these areas often arise in solving a number of global problems. For example, the analysis of compounds produced in chemical reactions under ordinary conditions is common, and more work is being done under conditions of plasma, photochemistry under different interaction energies, laser synthesis, and so on. The analysis of molecules and molecular associates is also encountered with regard to environmental pollution: organic impurities in water, the state of the atmosphere, the state of biological objects, and many others. It should be remembered that molecules in natural media enter into various reactions and change with time, thus forming innumerable derivatives. Moreover, a problem for a number of industries is automatic protection of the final product from contamination by different kinds of by-products formed in the course of production. At some stage in the research, all these problems call for exact and express analyses aimed at investigating both individual molecular systems and their associates as well as mixtures. The need for mass-scale analysis inevitably leads to the creation of automatic indentification systems. In some respects, this reminds us of the situation which existed a few decades back when the rapid advances in metallurgy and the creation of diverse alloys called for the development of highly reliable and express methods of analyzing metals and alloys at the final stage and during production. This problem was essentially solved after an effective quantitative analysis method had been developed on the basis of emission spectral analysis and a series of automatic analyzers (of which the best is the quantometer) capable of performing quantitative analysis of metals and alloys (often simultaneously for several dozen compounds) in a few seconds and sometimes in a fraction of a second.