The Computer-Based Laboratory

The notation chemometrics was introduced in 1972 by the Swede Svante Wold and the American Bruce R. Kowalski. The foundation of the International Chemometrics Society in 1974 led to the first description of this discipline. In the following years, several conference series were organized, for example. Computer Application in Analytics (COMPANA), Computer-Based Analytical Chemistry (COBAC), and Chemometrics in Analytical Chemistry (CAC). Some journals devoted special sections to papers on chemometrics. Later, novel chemometric journals were started, such as the Journal of Chemometrics (WUey) and Chemometrics and Intelligent Laboratory Systems (Elsevier). 

Chemometrics Statistics and Computer Application in Analytical Chemistry, Third Edition. Matthias Otto. 2017 WUey-VCH Verlag GmbH Co. KGaA. PubUshed 2017 by Wiley-VCH Verlag GmbH Co. KGaA. 

The discipline of chemometrics originates in chemistry. Typical applications of chemometric methods are the development of quantitative structure activity relationships and the evaluation of analytical-chemical data. The data flood generated by modern analytical instrumentation is one reason that analytical chemists in particular develop applications of chemometric methods. Chemometric methods in analytics is the discipline that uses mathematical and statistical methods to obtain relevant information on material systems. 

With the availability of personal computers at the beginning of the 1980s, a new age commenced for the acquisition, processing, and interpretation of chemical data. In fact, today, every scientist uses software, in one form or another, that is related to mathematical methods or to processing of knowledge. As a consequence, the necessity emerges for a deeper understanding of those methods. 

The education of chemists in mathematics and statistics is usually unsatisfactory. Therefore, one of the initial aims of chemometrics was to make complicated mathematical methods practicable. Meanwhile, the commercialized statistical and numerical software simplifies this process, so that all important chemometric methods can be taught in appropriate computer demonstrations. 

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Apart from the statistical-mathematical methods, the topics of chemometrics are also related to problems of the computer-based laboratory, to methods for handling chemical or spectroscopic databases, and to methods of artificial intelhgence. 

The modules are computer-based laboratory simulations with engaging activities that emphasize experimental design and visualization of structures and processes at the molecular level. The modules are designed to help students connect chemical principles from lecture with their practical applications in the lab. Every module has a built-in accountability feature that records section completion for use in setting grades and a workbook for students to record and interpret their work. 

CBL (computer-based laboratory) activities use graphing calculators to collect and analyze real-world data using different probes or sensors. The CBL system is an interface that collects data from the probes and sends the information to the calculator. The calculator, in turn, runs stored data collection and processing programs, which interpret and plot data obtained from the CBL system. 

Brown, H. D., Marianne Costlow, Frank A. Cutler, Albert N. DeMott, Walter B. Gall, David P. Jacobus, and Charles J. Miller, "The Computer-Based Chemical Structure Information System of Merck, Sharp and Dohme Research Laboratories," Journal of Chemical Information and Computer Sciences, 16(1), 5-10 (1976). 

Brown, H.D. Costlow, M. Cutler, F.A. Jr. DeMott, A.N. Gall, W.B. Jacobus, D.P. Miller, C.J. The Computer-Based Chemical Structure Information System of Merck Sharp and Dohme Research Laboratories . J. Chem. Inf. Comput. Sci. 1976,16, 5-10. 

I am sure that there are, and will be, other examples where bottom-up is best. An instance may be the use of computers in science teaching, particularly computer-based laboratory work. This does involve changes of a fundamental kind, but changes essentially of classroom practice. Having teachers invent ways of exploiting these devices, and making their ideas widely known, may well be the best way forward. 

The objectives of this presentation are to discuss the general behavior of non isothermal chain-addition polymerizations and copolymerizations and to propose dimensionless criteria for estimating non isothermal reactor performance, in particular thermal runaway and instability, and its effect upon polymer properties. Most of the results presented are based upon work (i"8), both theoretical and experimental, conducted in the author s laboratories at Stevens Institute of Technology. Analytical methods include a Semenov-type theoretical approach (1,2,9) as well as computer simulations similar to those used by Barkelew LS) ... 

The complexity of the integrated form of the second-order rate equation makes it difficult to apply in many practical applications. Nevertheless, one can combine this equation with modem computer-based curve-fitting programs to yield good estimates of reaction rate constants. Under some laboratory conditions, the form of Equation (A1.25) can be simplified in useful ways (Gutfreund, 1995). For example, this equation can be simplified considerably if the concentration of one of the reactants is held constant, as we will see below. 

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. 

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