Automated Spectral m Lzrpretation Gary W. Small Department of Chemistry The University of Iowa Iowa City, Iowa 52242
In recent years the field ,if analytical spectriisco~ py has experienced tremendous growth, largely hecause of developments in technology. Among t,hese technological advances. none has had greater impact than the increase in power and availability of digital computers. In considering any spectroscopic experiment, one must now think of the computer as a component of the spectrometer that is as integral as any source o r detector. Modern spectrometers have the computational power to perfnrm a growing numher of tasks related to spectral acquisition and processing. This processing can be divided intri three categories: spectral display and storage, techniques for quantitative determinations. and techniques for spertral interpretation. The ability to store, retrieve, and display spectra is the most direct advantage of taking data in digital form. Mass storage devices enable us to collect, store. and manage large quantities of spectral data and to perform these tasks quickly. Coincident with the development of the capacity for data handling has been the advent of increasingly powerful computational capabilities. Computational techniques for aiding quantitative determinations are now widely used. For example, the ability to perform linear regressions automatically has made the construction of calihration curves a "one-hutton" procedure. Simple techniques such as linear regression are now being augmented with more sophisticated computational a p ~ prnaches. Kowalski and Saxherg ( I )
:he computational capa3ilities of the spectrome.eras hy the optical c a p a ~ jilities. The third major aspect if automated spectral ~~rocessing, and the prin':ipal CCJCUS of this article, 1s the development of :ompoter-based methods or spectral interpretaion and structure eluci~ lation. We will sample he categories of current ipproaches hi automated ,pectral interpretation ind offer suggestions for ncreasing the applicabilt y of the methods. Our goal is not to present an exhaustive review of w o r k in the area, but rather to illustrate the breadth of current work. I n presenting this surveyl we will emphasize mass spectra, IR spectra, and nuclear magnetic res
