CML files Version 4
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.
SEEK ID: https://fairdomhub.org/data_files/3042?version=4
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CML_files.zip
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Created: 23rd Aug 2019 at 09:33
Last updated: 15th Jun 2020 at 15:16
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Version 4 (latest) Created 15th Jun 2020 at 15:16 by Xinmeng Xu
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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.
This is a collection of data involving choline chloride:glycerol:water mixtures stored in CML.
This is a collection of data that have been used to analyse data on deep eutectic solvent mixtures of choline chloride:glycerol:water.
Submitter: Gudrun Gygli
Biological problem addressed: Model Analysis Type
Investigation: Deep Eutectic Solvents
Abstract
Authors: Xinmeng Xu, Jan Range, Gudrun Gygli, Jürgen Pleiss
Date Published: 12th Mar 2020
Publication Type: Journal
