Computer-based analytical chemistry

S.G. Nikolov, M. Wolkensteiir and H. Mutter Image Communications Group, Centre for Communications Research. University of Bristol, Merchant Venturers Building, Woodland Road, Bristol BS8 lUB, UK e-mail stavri.nikolovia bristol.ac.uk Research Group on Physical Analysis and Computer Based Analytical Chemistry, Institute of Analytical Chemistry,... 

Re.search Group on Physical Analysis and Computer Based Analytical Chemistry. Institute of Analytical Chemistry,... 

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). 

Nevertheless, the claim that we have entered an age of computer-based analytical chemistry (COBAC) is inappropriate and overly optimistic computer-aided" analysis would be a more satisfactory description, and one more consistent with terminology adopted in other disciplines. Artificial intelligence." so-called expert systems [22], neural networks, and genetic algorithms will undoubtedly be increasingly important in the analytical chemistry of the future, but in most cases probably in the context of relatively complex routine investigations supported by extensive previous experience. It is unlikely that such methods will prove optimal even in the long term with respect to analytical research in uncharted waters, especially if results are required near the limit of detectability. 

The NIH/EPA Chemical Information System (CIS), is a collection of computer programs and data bases which has been developed to support scientific and administrative needs of the two Agencies (1). This chapter about the CIS will be primarily devoted to those areas of the CIS which can and are being used by EPA in support of TSCA. The discussions here only relate to the scientific aspects of the system, particularly the area of analytical chemistry. 

Combinatorial chemistry has matured from a field where efforts initially focused on peptide-based research to become an indispensable research tool for molecular recognition, chemical-property optimization, and drug discovery. Originally used as a method to primarily generate large numbers of molecules, combinatorial chemistry has been significantly influenced and integrated with other important fields such as medicinal chemistry, analytical chemistry, synthetic chemistry, robotics, and computational chemistry. 

H.C. Smit, Computer-based Estimation of Noisy Analytical Signals, Conference on Computer Based Methods in Analytical Chemistry (COBAC) IV, 1986,... 

The term chemometrics was hrst coined in 1971 to describe the growing use of mathematical models, statistical principles, and other logic-based methods in the held of chemistry and, in particular, the held of analytical chemistry. Chemometrics is an interdisciplinary held that involves multivariate statistics, mathematical modeling, computer science, and analytical chemistry. Some major application areas of chemometrics include (1) calibration, validation, and signihcance testing (2) optimization of chemical measurements and experimental procedures and (3) the extraction of the maximum of chemical information from analytical data. 

The two parts of the present volume contain seventeen chapters written by experts from eleven countries. They cover computational chemistry, structural chemistry by spectroscopic methods, luminescence, thermochemistry, synthesis, various aspect of chemical behavior such as application as synthons, acid-base properties, coordination chemistry, redox behavior, electrochemistry, analytical chemistry and biological aspects of the metal enolates. Chapters are devoted to special families of compounds, such as the metal ynolates and 1,2-thiolenes and, besides their use as synthons in organic and inorganic chemistry, chapters appear on applications of metal enolates in structural analysis as NMR shift reagents, catalysis, polymerization, electronic devices and deposition of metals and their oxides. 

Computers know no chemistry. They will dutifully find solutions to the equations that you write based on the initial estimates that you give. If you make errors in the equations, software applications can sometimes flag errors based on certain mathematical constraints, but they will not find errors in the chemistry. If a program does not find a solution to a set of equations, it is often because of faulty initial estimates. Always be skeptical of computer results and respectful of software limitations. Used wisely, computer applications can be a marvelous aid in your study of chemical equilibria. For examples of the use of Excel in solving systems of equations such as those found in this chapter, see Chapter 6 of Applications of Microsoft Excel in Analytical Chemistry. 

G3a. Gould, H. E., and Brooks, A., Laboratory-Based Administrative Computer Monitoring System. In Automation in Analytical Chemistry, Technicon Symposium 1966, Vol. I, pp. 378-382. Mediad, New York, 1967. 

ACOL (Analytical Chemistry by Open Learning) is a well established series which comprises 29 open learning books and 9 computer based training packages. This open learning material covers all of the important techniques and fundamental principles of analytic chemistry. 

Brenner D W, O A Shendreova and D A Areshkm 1998 Quantum-Based Analytic Interatomic Forces and Materials Simulation. In Lipkowitz K B and D B Boyd (Editors) Reviews in Computational Chemistry Volume 12 New York, VCH Publishers, pp. 207-239. 

In analytical chemistry, many problems require completely different approaches or different type of automated computer methods in order to arrive at the desired solutions. One very important step is separation or isolation of the compound however, we will begin from the stage in which a compound is available in a pure form. The problem we shall focus on in this article is structure elucidation based on different spectroscopic methods. 

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