Automation in the Elucidation of the Structure of Organic Compounds

There is much confusion of thought over the precise definition of the term automation. It is unfortunately often used to describe any procedure by means of which human effort is diminished. There is however the tendency to define automation as the regulated control and internal selfchecking of a process by feed-back of information. The process involved may be an analytical procedure or the processing of data. Automation in this sense is used more and more in connection with the application of physicochemical methods for the elucidation of structure of organic compounds. One of the first steps in the elucidation of the structure of an unknown compound, especially of a natural product, is the determination of its elemental composition and its molecular formula. Before about 1955 this was done almost exclusively by conventional elemental analysis (Pregl, Dumas, Unterzaucher) in combination with a molecular weight determination (Rast). At present mass spectrometry in combination with other instrumental methods of analysis has partly eliminated the conventional approach. This trend is clearly shown in Figure 1 which describes the situation in the Department of Organic Chemistry of the Swiss Federal Institute of Technology. Although the number of scientists increased from about 70 in 1950 to 147 in 1966 there has in fact been a decrease in the