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Chemometrics and Chemoinformatics (Hardcover)
Loot Price: R2,269
Discovery Miles 22 690
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Chemometrics and Chemoinformatics (Hardcover)
Series: ACS Symposium Series, No. 894
Expected to ship within 12 - 17 working days
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Chemometrics and Chemoinformatics gives chemists and other
scientists an introduction to the field of chemometrics and
chemoinformatics. Chemometrics is an approach to analytical
chemistry based on the idea of indirect observation. Measurements
related to the chemical composition of a substance are taken, and
the value of a property of interest is inferred from them through
some mathematical relation. Basically, chemometrics is a process.
Measurements are made, data is collected, and information is
obtained to periodically assess and acquire knowledge. This, in
turn, has led to a new approach for solving scientific problems:
(1) measure a phenomenon or process using chemical instrumentation
that generates data inexpensively, (2) analyze the multivariate
data, (3) iterate if necessary, (4) create and test the model, and
(5) develop fundamental multivariate understanding of the process.
Chemoinformatics is a subfield of chemometrics, which encompasses
the analysis, visualization, and use of chemical structural
information as a surrogate variable for other data or information.
The boundaries of chemoinformatics have not yet been defined. Only
recently has this term been coined. Chemoinformatics takes
advantage of techniques from many disciplines such as molecular
modeling, chemical information, and computational chemistry. The
reason for the interest in chemoinformatics is the development of
experimental techniques such as combinatorial chemistry and
high-throughput screening, which require a chemist to analyze
unprecedented volumes of data. Access to appropriate algorithms is
crucial if such experimental techniques are to be effectively
exploited for discovery. Many chemists want to use chemoinformatic
methods in their work but lack the knowledge required to decide
which techniques are the most appropriate.
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