Research data for journal article: On the correlatability of thermodynamic and spectroscopic ideal and real behaviour: Excess Gibbs energy vs Raman spectra
Contributing person | Andreas Siegfried Braeuer | |
Contributing person | Miriam Willger | |
References to related material | M. Willger, A.S. Braeuer, On the correlatability of thermodynamic and spectroscopic ideal and real behaviour: Excess Gibbs energy vs Raman spectra, Industrial & Chemical Engineering Research, 2025. | |
Description of the data | The raw Raman spectra of all mixtures are provided as .txt files in the respective folders for each mixture. The Python scripts used for data evaluation are included: main.py —> main script; thermo_functions.py —> functions related to thermodynamic calculations; spec_functions.py —> functions related to spectral evaluation. | |
Type of the data | Dataset | |
Type of the data | Model | |
Total size of the dataset | 1367642 | |
Author | Willger, Miriam | |
Upload date | 2025-09-12T11:21:47Z | |
Publication date | 2025-09-12T11:21:47Z | |
Data of data creation | 2024 | |
Publication date | 2025-09-12 | |
Abstract of the dataset | 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. | |
Public reference to this page | https://opara.zih.tu-dresden.de/handle/123456789/1678 | |
Public reference to this page | https://doi.org/10.25532/OPARA-937 | |
Publisher | Technische Universität Bergakademie Freiberg | |
Licence | Attribution-NonCommercial-NoDerivatives 4.0 International | en |
URI of the licence text | http://creativecommons.org/licenses/by-nc-nd/4.0/ | |
Specification of the discipline(s) | 4::42::403::403-01 | |
Title of the dataset | Research data for journal article: On the correlatability of thermodynamic and spectroscopic ideal and real behaviour: Excess Gibbs energy vs Raman spectra |
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