Chemometrics

Chemometrics is the science of extracting information from chemical measurement data, such as spectra, by using statistical methods and techniques. The aim is to find correlations between a multivariate data set and measured reference values. These reference values are determined by separate primary reference analytics. In the application, the resulting correlation function [calibration model] enables the calculation of a measurement value directly from a spectrum. The reliability of this measurement value is also checked by statistical means.

As an example, NIR spectra can only be evaluated by chemometrics as the absorption bands are overlapping. Also in the UV range chemometrics are used to e.g. calibrate multi component mixtures.
 
tec5 supports various chemometric packages like "The Unscrambler" [from Camo], SL Calibration Wizard [from SensoLogic] and GRAMS [from Thermo Scientific].
The corresponding online prediction dlls are offered as optional modules within the tec5 MultiSpec® Pro II application software and allow a direct evaluation with calibration models of the above-mentioned chemometric packages.