Choline chloride:glycerol:water mixtures in CML

This is a collection of data involving CholineChloride:Glycerol:Water mixtures stored in CML.

DOI: None

Created at: 23rd Aug 2019 at 12:44

Contents

CML processing and analysis

This is a collection of data that have been used to analyse data on deep eutectic solvent mixtures of CholineChloride:Glycerol:Water.

CSV data

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.
Contains
...

  • CSV_files.zip

Python scripts for CML

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).

  • Scripts.zip

CML files

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.

  • CML_files.zip
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Snapshots
Snapshot 2 (12th Sep 2019)
Snapshot 1 (23rd Aug 2019)
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Created: 23rd Aug 2019 at 12:44

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