What is Chemometrics?

• Published in: Chemometrics pp. 1 - 2
• Main Author: Otto, Matthias
• Format: Book Chapter
• Language: English
• Published: Germany John Wiley & Sons 2017; John Wiley & Sons, Incorporated; Wiley‐VCH Verlag GmbH & Co. KGaA
• Edition: 3rd Edition
• Subjects: Analytical Chemistry; analytical instrumentation; Chemistry & Chemical Engineering; chemometric methods; material systems; quality control; quantitative evaluation; quantitative structure activity; signal processing; transformation methods
• ISBN: 9783527340972; 3527340971
• DOI: 10.1002/9783527699377.ch1

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 are the discipline that uses mathematical and statistical methods to obtain relevant information on material systems. This chapter provides an overview of chemometric methods with emphasis on statistical‐mathematical methods. Random data are characterized and tested by the descriptive and inference methods of statistics, respectively. Their importance increases in connection with the aims of quality control and quality assurance. Signal processing is carried out by means of algorithms for smoothing, filtering, derivation, and integration. Transformation methods such as the Fourier or Hadamard transformations also belong in this area. Efficient experimentation is based on the methods of experimental design and its quantitative evaluation.