Choline chloride:glycerol:water mixtures in CML

This is a collection of data involving choline chloride:glycerol:water mixtures stored in CML.

DOI: None

Zenodo URL: None

Created at: 2nd Jul 2020 at 13:01


CML processing and analysis

This is a collection of data that have been used to analyse data on deep eutectic solvent mixtures of choline chloride: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.


Python scripts for CML

A collection of python scripts used to generate CML from csv (, apply machine learning (Gradient Boosting using decision trees,, model based on eq 6 in the associated publication, and to plot the generated data (plot*.py).

  • Python scripts for

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.


These checksums allow you to check a Snapshot you have downloaded hasn't been modified. For details on how to use these please visit this guide

MD5: a389a7205bca0e77342de601167d1767

SHA1: ec024ef648ad83d0cac2040118968e2d87bffd3e

Snapshot 4 (2nd Jul 2020)
Snapshot 3 (8th Jun 2020)
Snapshot 2 (12th Sep 2019)
Snapshot 1 (23rd Aug 2019)

Views: 652   Downloads: 7

Created: 2nd Jul 2020 at 13:01

Powered by
Copyright © 2008 - 2023 The University of Manchester and HITS gGmbH