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This is a collection of data that have been used to analyse data on deep eutectic solvent mixtures of choline chloride:glycerol:water.
SEEK ID: https://fairdomhub.org/assays/1112
Modelling Analysis
Projects: CML for thermophysical properties of mixtures
Investigation: Deep Eutectic Solvents
Study: Choline chloride:glycerol:water mixtures in CML
Biological problem addressed: Model Analysis Type
Organisms: No organisms
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Created: 23rd Aug 2019 at 11:07
Last updated: 23rd Aug 2019 at 13:15
Related items
Projects: Simulation Foundries, CML for thermophysical properties of mixtures, Test Project (dummy), Dummy
Institutions: University of Stuttgart, Karlsruhe Institute of Technology (KIT)

Roles: Postdoc, Project Coordinator
Expertise: enzyme kinetics, enzymes, Enzymatic reactions, biochemical enzyme characterization, Biochemistry, molecular simulation, molecular modeling, Programming, Bioinformatics, Computational Biology
Tools: Gromacs, Python, Molecular Dynamics, bash, Biochemistry, Bioinformatics, Biochemistry and protein analysis, Enzyme assay, enzyme kinetics, isothermal titration calorimetry, dynamic light scattering, Spectrophotometry
Well rounded biologist/biotechnologist/biochemist/enzymologist/bioinformatician/computational biologist.
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.
Snapshots: No snapshots
This is a collection of data involving choline chloride:glycerol:water mixtures stored in CML.
Person responsible: Gudrun Gygli
Snapshots: Snapshot 1, Snapshot 2, Snapshot 3, Snapshot 4
Investigation: Deep Eutectic Solvents
Assays: CML processing and analysis
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).
Creators: Gudrun Gygli, Xinmeng Xu, Juergen Pleiss
Submitters: Gudrun Gygli, Xinmeng Xu
Relationship type: Not specified
Investigations: Deep Eutectic Solvents
Studies: Choline chloride:glycerol:water mixtures in CML
Assays: CML processing and analysis
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.
Creators: Gudrun Gygli, Xinmeng Xu, Juergen Pleiss
Submitters: Gudrun Gygli, Xinmeng Xu
Relationship type: Not specified
Investigations: Deep Eutectic Solvents
Studies: Choline chloride:glycerol:water mixtures in CML
Assays: CML processing and analysis
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
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Investigations: Deep Eutectic Solvents
Studies: Choline chloride:glycerol:water mixtures in CML
Assays: CML processing and analysis
Abstract
Authors: Xinmeng Xu, Jan Range, Gudrun Gygli, Jürgen Pleiss
Date Published: 12th Mar 2020
Publication Type: Journal
Citation: J. Chem. Eng. Data 65(3):1172-1179