Computer assistance applications, generally

While the theoretician might be interested in the subtle features of a problem which can only be revealed by explicit computation, the organic chemist is more interested in a general qualitative theory which can be directly applicable to problems of interest without the need of computer assistance. Hence, we should reduce the quantitative scheme to a qualitative scheme which can still retain the important features of the theory. The various steps which one has to follow in attempting a qualitative configuration interaction analysis are given below ... 

Computer assisted new drug applications are a class of software that helps users take a drug through trials to application. These CANDA systems generally offer many of the features of trials management software, but assist in the reporting and document generation required for applications. 

One of the most serious limitations in the application of these powerful GC/MS and LC/MS systems is the accurate and efficient identification of this flood of unknown mass spectra. A variety of computer-assisted techniques have been proposed (2, 3, 4), which can be classified generally as "retrieval" or "interpretive programs (2). The former matches the unknown mass spectrum against a data base of reference spectra the ultimate limitation of this approach is the size of the data base, which currently contains the mass spectra of 33,000 different compounds (j>, 6), less than 1% of the number listed by Chemical Abstracts. If a satisfactorily-matching reference spectrum cannot be found by the retrieval program, an interpretive algorithm can be used to obtain partial or complete structure information, or to aid the human interpreter in this task (7-10). 

As was noted in Bersohn-Esack s review, The history of every computer application is marked by an initial over-optimism. The over-optimism results from the fact that people are successful in getting the computer to consider and solve simple problems in their area but the transition from simple problems to complicated ones is much more difficult than anticipated . In fact, the general attitude toward the efficiency of computer assistance in the elaboration of... 

This chapter attempts to summarize the important applications of digital, and, in certain cases, analog computers to thermal analysis instrumentation. No attempt has been made to make it comprehensive in scope, due to the voluminous literature on this subject. Instead, it is hoped that the discussion will provide a background on the general subject of computerization of TA techniques and an insight into what to expect from commercially available computer-assisted instruments. The latter subject changes at very short-time intervals due to the rapid advances in the technology of small computers. 

Figure 2. Contrasts between the methods and goals of development of a synthesis tree in computer-assisted synthesis and development of a reaction sequence tree in structure elucidation. We denote two applications of reaction sequences A) conversion of known precursors into unknown compounds, a problem encountered in mechanistic studies B) conversion of candidate structures for an unknown into a series of products, usually employed in the general problem of structure elucidation.

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