Browsing by Author "Willger, Miriam"

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  • ItemOpen Access
    Research data for journal article: On the correlatability of thermodynamic and spectroscopic ideal and real behaviour: Excess Gibbs energy vs Raman spectra
    (Technische Universität Bergakademie Freiberg, 2025-09-12) Willger, Miriam
    With this data it was investigated whether Raman spectra of binary mixtures can be linked to thermodynamic properties such as the molar excess Gibbs energy and activity coefficients. No correlation between excess molar or partial molar Raman intensities and these thermodynamic parameters was found, and it was shown that peak shifts do not necessarily indicate deviations from ideal mixture behaviour. Details on the Voigt modelling procedure can be found in the Supporting Information of the related journal article.
  • ItemOpen Access
    Supplementary material for the publication "Thermodynamically consistent derivation of excess Raman spectra "
    (Technische Universität Bergakademie Freiberg, 2023-12-12) Bräuer, Andreas; Willger, Miriam
    The supplementary material includes all raw data used for the publication. These are the recorded mixture Raman spectra for the binary mixtures acetone-water, acetone-n-heptane, acetone-n-hexane, acetone-cyclohexane and acetone-ethanol at 25°C as .txt files. The files are located in the subfolders of the respective mixture name in the 'Data' folder. The 'Data' folder also contains the raman shift ('ramanshift' ,.txt) for all spectra. In addition, the literature data for the mixture densities and refractive indices can be found in the .xlsx file 'refractive_index_density'. The python code used for the evaluation, which is also used to generate the figures shown in the publication, can be found in the 'Code' folder. A description on how the code works can be found in the 'Read me' file.