Calibration models with PEAXACT

Spectrometric techniques like FTIR, Raman or NMR require calibration models to determine concentrations from spectra. AixCAPE and S-PACT help you to apply spectrometry more efficiently and to improve calibration models with less experimental effort.

Reduce Calibration Efforts

Current calibration methods (like partial least squares, PLS) are limited when

significant molecular interactions or
chemical reactions

occur. Use indirect hard modeling (IHM) for calibration and benefit from

a fully automated procedure to obtain calibration models,
smaller number of calibration samples required, and a
significant reduction in time and cost to get your spectrometer running.

Calibrate in Complex Situations

Good extrapolability of models obtained by IHM permits to tackle situations where other methods fail. You can

perform calibration in regions with no or slow reaction, and still
use these calibration models in reactive regions with good accuracy.

Simplify Calibration Transfer

Classical methods require additional samples when hardware or operating conditions (e.g. temperature) change. The extrapolability of IHM calibration models reduces this additional effort.

Technical Facts about IHM

Superposition of physical models of pure component spectra
Two-step calibration approach
Account for non-linear effects like spectral shifts, baseline or peak changes

Peaxact Software

The Peaxact system is based on IHM and software algorithms developed at Aachener Verfahrenstechnik (AVT), RWTH Aachen University. It is now a state-of the art standalone application that is readily usable by practitioners. Peaxact assists you in

automatic generation of spectral models,
estimation of calibration constants, and
prediction of concentrations

IHM and the software are independent of your spectrometer hardware. We have worked with spectra from e.g. Advance, BioRad/Digilab, Bomem, Bruker, and Orbital.

Further applications

There is potential in applying IHM beyond Mid-IR, NIR or Raman spectroscopy:

NMR or UV/Vis
(multidimensional) GC elution profiles
Curve resolution

Related research

IHM is constantly improved. Find more information on recent research and publications at Aachener Verfahrenstechnik (AVT), RWTH Aachen University.

Contact

Commercial versions of Peaxact are now offered by S-PACT (http://www.s-pact.de). However, we would still be pleased to discuss your ideas on Peaxact: Contact us via our feedback form or call Marcus Soemers on +49/241-80-94860.

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