Role of the Computer

In addition to the functions outlined above, the computer is also used to generate requests for new samples, validate results, perform statistical analyses of experimental data, and finally produce a report sheet setting out all the relevant information in tabular form. The fact that the computer is required to handle such a diversity of different tasks, many of which, must be performed simultaneously, necessitates the use of sophisticated software. The relationship between the analytical procedures, the computer files, and the control programme BRANDER is shown in Fig. 23. 

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Window diagrams and related methods may in principle be applied to optimization problems in more than one dimension. The main difference compared with one-parameter problems is that graphical procedures become much more difficult and that the role of the computer becomes more and more important. Deming et al. [558,559] have applied the window diagram method to the simultaneous optimization of two parameters in RPLC. The volume fraction of methanol and the concentration of ion-pairing reagent (1-octane sulfonic acid) were considered for the optimization of a mixture of 2,6-disubstituted anilines [558]. A five-parameter model equation was used to describe the retention surface for each solute. Data were recorded according to a three-level, two-factor experimental... 

High-level description of the role of the computer system... 

The primary role of the computer system monitoring the spectra from a GC-MS run is to assign mass values to each ion peak, subtract background peaks where necessary, correct for intensity bias and then print out or graphically present normalised spectra. These form the basis of an MS analysis. Other important uses of the computer in the manipulation of this data are discussed later. 

Distinguish architecting IT systems from architecting a computer, that said, however, the following is of interest because (although the title refers to the architecture of the individual computer not of the systems that embeds it) the author studies many quantifiable aspects relevant to the interacting role of the computer in the larger system ... 

As computational chemistry became diversified, so did the role of the computational chemist. In fact, today a good definition of a computational chemist is hard to come by. Protein folding and solvation effects lead many biochemists and biophysicists into computational chemistry. Theoretical chemists probably can still be called theoretical chemists, unless they always did a lot of computer work in the past (e.g., the ab initio-ists), in which case they are now called computational chemists. And all the people who develop the software packages for molecular modeling are computational chemists. These people build in the necessary theoretical chemistry so that a nonspecialist can use the programs. 

Classical valence bond (VB) theory is very successful in providing a qualitative explanation for many aspects. Chemists are familiar with the localized molecular orbitals (LMO) and the classical VB resonance concepts. If modern accurate wave functions can be represented in terms of such well-known concepts, chemists intuition and experiences will give a firm theoretical basis and the role of the computational chemistry wUl undoubtedly expand. 

Topics which arc covered in this overview include the role of the computational chemist in the design of new pharmaceutical and agricultural agents, along with descriptions of current trends in the field. Particular emphasis is placed on minicomputer graphics workstations, 3D stractural databases, and the merging of statistical and molecular modeling techniques to predict activity and mechanism. 

Figure 4 FTIR microscopy of polyethylene cable insulation. (A) Water-tree, (B) undamaged area, and (C) the difference spectrum (A) (B). (Parker SF (1995) Industrial applications of vibrational spectroscopy and the role of the computer. In George WO and Steele D (eds.) Computing Applications in Molecular Spectroscopy, pp. 181-199. Cambridge The Royal Society of Chemistry reproduced by permission of The Royal Society of Chemistry.)...

Studies about instructional variables may go masked as studies about computer-based instruction. Clarifying the role of the computer is an important task. 

Finally, the Web page of Trinity College Dublin provides us more context on the role of the computer engineer ... 

It is appropriate to acknowledge the role of the computer in modern VLE experimentation. Data reduction is a key—but potentially tedious—step in VLE work. The availability of high-speed computational techniques has I think put this crucial step back into perspective no longer a major hurdle between experimentation and theory, but a valuable adjunct to both. 

When drugs and metabolites are analyzed in the pharmacokinetic studies or in patient monitoring, the mass spectrometer is indeed only a fancy detector, and one does not usually study the mass spectrum in detail. Here the role of the computer is perhaps even more important in semiroutine or routine analytical work the computer helps to detect the constituents of interest by selective ion monitoring, and performs quantification by correcting background contribution, measuring areas, making comparisons with internal standards, followed by calculations of absolute quantities... 

In some of the early designs for dedicated computers the computer was completely dedicated to the equipment and operated only with programs provided by the instrumentation company. To appreciate the role of the computer, however, it must be noted that it should play three roles. 

We would also like to record our observation of the favorable trend toward improved accuracy in rate constant determinations that was evident in recent work and deserves comment. These advances may be attributed primarily to improved experimental techniques, particularly the development of new, sensitive detection schemes and data recording methods, and to the expanding role of the computer in both the design of experiments and in data reduction. The growing use of computers to handle extensive reaction mechanisms, and thereby account for the effects of secondary reactions more accurately than by approximate analytical methods, allows the experimentalist to optimize the... 

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