New method published to calibrate Raman spectra based on ab initio simulations


Raman spectroscopy is applied at LTT for spatial and temporal multi-component-mixture measurements.

The quantitative analysis of compositions of such mixtures is available via the physically-based Indirect Hard Modeling approach, developed at LTT. However, this approach requires pure component and calibration spectra.

A new method developed in cooperation of the "Measurement Systems Engineering" and "Molecular Systems Engineering" groups that allows to calculate such spectra completely from ab initio molecular dynamics simulations. This enables the analysis of substances, which are short-lived or unstable as pure compounds.

After the open-access publication of the preprint on ChemRXive beginning of 2022, the peer-reviewed article "Completely Computational Model Setup for Spectroscopic Techniques: The Ab Initio Molecular Dynamics Indirect Hard Modeling Approach" is now published by the Journal of Physical Chemistry A. This includes a visualisation of the method on a Supplementary Journal Cover.

With our approach, in future reactive mixtures with short-lived intermediates become accessible to the quantitative analysis by Raman spectroscopy.