Modelling Workflow Version 1
The modelling workflow used on the input data, which leads to the results, see associated publication.
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Scripts.zip
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Created: 16th Jul 2020 at 12:00
Last updated: 24th Jul 2020 at 13:53
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Version 1 (earliest) Created 16th Jul 2020 at 12:00 by Gudrun Gygli
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https://orcid.org/0000-0001-9119-1778Polyglot European Scientist. I thrive working in interdisciplinary environments combining the study of enzyme reactions and mechanisms with bioinformatics, molecular modelling, automated data analysis and data stewardship.
Storage of thermophysical properties (e.g. density, viscosity, thermodynamic activity of water, conductivity) using Chemical Markup Language (CML).
Programme: This Project is not associated with a Programme
Public web page: Not specified
This is a collection of deep eutectic solvent (DES) experimental and simulation data that is stored in CML format and analysed using gradient boosting decision trees.
A meta-analysis of the impact of water content and temperature on the viscosities of four deep eutectic solvents (glyceline, reline, DEAG, DEACG), their components (choline chloride, urea, glycerol, ethylene glycol), methanol, and pure water was performed. We analyzed the viscosity data by an automated workflow, using Arrhenius and Vogel–Fulcher–Tammann-Hesse models.
Submitter: Gudrun Gygli
Biological problem addressed: Model Analysis Type
Investigation: Deep Eutectic Solvents
