Software development, computations automated

Usually this strip sorting is performed manually. However, frequency matching is - at least in principle - amenable to computer automation. Several different research groups have developed software packages in recent years that take several triple and double reso-... 

Recent techniques for detailed mapping and elucidation of processes occurring in pyrotechnic flames have incorporated computer assisted analysis. Ref 66 discusses the implementation of computer automated high speed mapping techniques and optical scanning as applied to spectroscopic analysis of transient combustion and pyrot processes. The considerations involved in the further development of exptl hardware and software have also been discussed... 

The user should realize that there are a multitude of parameters in every computational chemistry program. The more automated a program, the more likely it is that more of these were preset by the programmer and are thus invisible to the user. Usually, preset parameters were selected by the software developers to give the best possible performance on some particular set of molecules of interest to the developers. Feedback from users of the widely used programs usually stimulates the developers to refine their programs so that the best overall results can be obtained for a variety of research problems. However, before putting too much trust in calculated results, it is prudent to check them carefully. 

The crystallographic data explosion. A consequence of the development of the direct methods of crystal structure analysis combined with automation of the experimental measurements has been the dramatic increase in the number of crystal structure analyses reported, as illustrated in Fig. 1.6. Fortunately, this explosion in crystallographic data has been accompanied by the development of data bases where this vast amount of structural information at atomic resolution is stored. Equally important has been the computer software development, whereby this information can be retrieved in forms appropriate to the interests of the interrogators of the data bases [39, 40]. 

The American Chemical Society (ACS) publishes 19 primary journals. Chemical Abstracts (CA), computer-readable and on-line data bases, and many other publications in chemistry. Chemical Abstracts Service (CAS), a division of the ACS located in Columbus, Ohio, does most of the computer processing and software development for these publications and data bases. ACS publications and data bases contain chemical structures, tables, equations, line drawings, and other images. CAS continues to automate the processing of graphics for both printed publication and on-line data base publication. 

The mental models of the system developers are also important. During software development, for example, the programmers models of required behavior may not match the engineers models (commonly referred to as a software requirements error), or the software may be executed on computer hardware or may control physical systems during operations that differ from what was assumed by the programmer and used during testing. The situation becomes more even complicated when there are multiple controllers (both human and automated) because each of their process models must also be kept consistent. 

For more than three decades now scientists have been striving for automatization of structure elucidation. The development of automated structure elucidation was accelerated by increasingly powerful computer hardware and software. In particular, chemical structures and their properties were digitalized and collected in databases. There are two fundamentally different methods of automated structure elucidation,... 

ChromSword Software for Automated and Computer-Assisted Development ofHPLC Methods 597 4.2.4.2.1 Software Functions for Automation... 

The microchips are coupled to an SIA system for fully automated determination of MSG. The system is constructed with a syringe pump, a 10-multiposition valve, an enzymatic microchip, and a fluorescence detector. The inlet capillary of the single-channel microchip is connected to a 10-position valve, but in this case, only four ports are used (only beads, sample, waste, and microchip position). The whole system is controlled by a computer using software developed in-house. The fluorescence of the NADH peak is recorded by a chart recorder. 

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