Computer software data bases

Stand-alone computer systems, usually based on a personal computer (PC) or programmable logic controller (PLC), provide a separate computer system for each pilot plant. This allows for economical expansion for new units, separates pilot plants completely for maintenance and troubleshooting, and often has the lowest initial cost. Standardization can be a problem and software control, data gathering, and storage packages can be limited in size, scope, and capabiUty these are usually acceptable trade-offs. 

Because of these solutions, important technical data can be transferred from local instrumentation (control system) through data-based controllers to a control station with computers. The operator may use the many variations that the software data system provides. Technical data operation may be digital off/on messages such as the status of operation and the performance of alarms or analog measurements such as temperature, humidity, pressure, velocity, energy usage, etc. 

The minicomputer based system for Instrument automation at Glidden has been prevlousj.y reported (1). since that system predates the availability of low cost personal computers and data acquisition hardware, most of the hardware and software was designed and assembled in-house. ... 

Since the data base for this Instrument resides on the host HP 1000 computer, the experiment setup files must first be transferred from the local computer to the HOST computer. This 1s done using the Dowell Schlumberger local laboratory computer network and the Hewlett Packard DS/1000-IV networking software. The programmatic user interface to the network Is again accessed through the main menu program for the instrument. 

An ideal calibration curve (Figure 2.7) is a straight line with a slope of about 45 degrees. It is prepared by making a sequence of measurements on reference materials which have been prepared with known analyte contents. The curve is fundamental to the accuracy of the method. It is thus vitally important that it represents the best fit for the calibration data. Many computer software packages, supplied routinely with various analytical instruments, provide this facility. It is, however, useful to review briefly the principles on which they are based. 

But applications usually need a different type of computing environment. The reasoning task, accomplished by AI techniques, often constitutes ten percent or less of the code of an application. The majority of the code is for conventional programming tasks, such as data acquisition, data base access, numerical calculations, and graphics. In each application domain, computer hardware and software has been selected to match the needs of its tasks. In... 

The NIH/EPA CIS consists of a collection of chemical data bases together with a battery of computer programs for interactive searching through these disk-stored data bases. In addition the CIS has a data referral capability as well as a data analysis software system. It can be thought of then, as having four main areas ... 

If the laboratory worker does not know of a reference to the preparation of a commercially available substance, he may be able to make a reasonable guess at the synthetic method used from published laboratory syntheses. This information, in turn, can simplify the necessary purification steps by suggesting probable contaminants. However, for other than macromolecules it is important that at least the NMR and IR spectra of the substance be measured. These measurements require no more than two to three milligrams (which are recoverable) of material and provides a considerable amount of information about the substance. Three volumes on the NMR spectra [C.J.Pouchert and J.Behnke, The Aldrich Library of C and FT-NMR Spectra, Vols 1—3, Aldrich Chemical Co., Inc, Milwaukee, Wl, 1993], and one on the infrared spectra [C.J.Pouchert, The Aldrich Library of FT-IR Spectra, 3nd ed, Aldrich Chemical Co., Milwaukee, Wl, 7959], as well as computer software [FT-IR Peak-search Data Base and Software, for Apple HE, IIC and II Plus computers and for IBM PC computers, Nicholet Instruments, Madison, Wl, 1984] contain data for all the compounds in the Aldrich catalogue and are extremely useful for identifying compounds and impurities. If the material appears to have several impurities these spectra should be followed by examination of their chromatographic properties and spot tests. Purification methods can then be devised to remove these impurities, and a monitoring method will have already been established. 

Laboratory Information Management Systems (LIMS) are computer software-based integrators for laboratory reports generation. They gather all the information on a particular sample, including history, source, supplier addressing, data reports from all wet and analytical instruments, and conclusions and results drawn from this analysis. They receive information from a variety of inputs, in a variety of formats, and must have inputs for data confirmation and checking. 

The data acquisition and processing operations on the MIKES instrument are under computer control and we are beginning to accumulate a library of reference spectra. A computer based library search routine has not yet been implemented on the MIKES instrument but existing gc/ms software can readily be adapted to the ms/ms data base. The construction of a ms/ms data base is underway in several laboratories. 

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]. 

A worksheet (data base spreadsheet) form is used to collect and collate the process hazard analysis review data. A computer software generated spreadsheet is typically used. For a complete description of commercially available HAZOP or What-If software, the user should refer to the manufacturer s HAZOP or What- If software User Instructions. Although pre-printed forms may be used, they are highly inefficient and should be maintained only as a backup in case of computer hardware or software failures. 

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