This is a collection of data involving choline chloride:glycerol:water mixtures stored in CML.
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Created at: 8th Jun 2020 at 10:46
This is a collection of data that have been used to analyse data on deep eutectic solvent mixtures of choline chloride:glycerol:water.
Contains exp.csv, a collection of experimental data of CholineChloride:Glycerol:Water mixtures.
Contains sim.csv, a collection of molecular dynamics simulation data of CholineChloride:Glycerol:Water mixtures.
Contains Modelling_exp_Figure3.csv, a collection of modelled Eeta (energy activation of viscous flow), lnEta0 (viscosity at infinite temperature) values of CholineChloride:Glycerol:Water mixtures, based on experimental data, see the associated publication for details.
A collection of python scripts used to generate CML from csv (CSV_to_CML.py), apply machine learning (Gradient Boosting using decision trees, prediction_viscosity.py), model based on eq 6 in the associated publication, and to plot the generated data (plot*.py).
- Python scripts for CML.zip
Contains CML dictionaries created to store deep eutectic solvent data with CML.
Contains CML created for experimental, simulation and predicted data. Predictions were made based on experimental data using a gradient boosting decision tree.
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