Chemometrics

Chemometrics or chemometrics is the chemical sub- discipline that deals with the application of mathematical and statistical methods in order to plan, develop or select chemical processes and experiments in an optimal way . On the other hand, a maximum of chemical information can be extracted from experimental measurement data using chemometric methods. For example, spectra from near-infrared spectroscopy can only be evaluated using chemometrics.

The following methods, among others, are available as mathematical tools from the field of multivariate data analysis

• Principal component analysis
• Cluster analysis
• Multiple linear regression .

Another area of ​​responsibility would be the topic of LIMS (Laboratory Information Management System), which is about the computational support of internal laboratory processes, such as

• Sample management
• Measurement evaluation and management
• Billing of measurement orders
• Quality management
• Documentation of the examinations
• Archiving and data backup tasks.

Chemometrics thus also represents a bridge between the mathematical evaluation of analytical raw data on the one hand and the economic evaluation on the other.

See also

• Cheminformatics

literature

• “ Chemometrics Basics and Application ”, K. Danzer et al., Springer-Verlag Berlin, ISBN 3-540-41291-3 .
• Eckhard Reh: chemometrics. Basics of Statistics, Numerical Mathematics and Software Applications in Chemistry , De Gruyter 2017.