Definition
The development of the discipline chemometrics is strongly
related to the use of computers in chemistry. Some analytical
groups in the 1970s were already working with statistical and
mathematical methods that are ascribed nowadays to chemometric
methods. Those early investigations were connected to the
use of mainframe computers.
The discipline of chemometrics originates in chemistry.
Typical applications of chemometric methods are the development
of quantitative structure activity relationships or 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.
Apart from the statistical–mathematical methods, the topics
of chemometrics are also related to problems of the computerbased
laboratory, to methods for handling chemical or spectroscopic
databases and to methods of artificial intelligence.
In addition, chemometricians contribute to the development
of all these methods. As a rule, these developments are dedicated
to particular practical requirements, such as the automatic
optimization of chromatographic separations or in prediction of
the biological activity of a chemical compound.
The Computerbased
Laboratory
Nowadays the computer is an indispensable tool in research
and development. The computer is linked to analytical instrumentation;
it serves as a tool for acquiring data, for word processing
and for handling databases and quality assurance systems.
In addition, the computer is the basis for modern communication
techniques such as electronic mail or video conferences.
In order to understand important principles of computer
usage some fundamentals are considered here, i.e., coding and
processing of digital information, the main components of a
computer, programming languages, computer networking and
automation processes.
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