Dataset for "Intelligent Mechanochemical Design of Amorphous Solid Dispersions"
The entire data supports the research publication and can be divided in 3 parts:
1. Training data (Raw PXRD and DSC data and its description of the labelling contained in the Documentation.zip);
2. Excel-files that are the input of the algorithm (Results.xlsx contains reaction outcomes/ Chem.xlsx contains all chemical descriptors for used molecules; both are in the Documentation.zip);
3. Code (Python algorithm that uses the excel-files from the previous point to generate predictive capabilities).
Cite this dataset as:
Gröls, J.,
Castro Dominguez, B.,
2022.
Dataset for "Intelligent Mechanochemical Design of Amorphous Solid Dispersions".
Bath: University of Bath Research Data Archive.
Available from: https://doi.org/10.15125/BATH-01082.
Export
Data
Raw data.zip
application/zip (29MB)
Creative Commons: Attribution 4.0
PXRD and DSC Raw data for the training data set, for description please see the excel file Raw_numbering.xlsx
Molecules-20211 … 102117Z-001.zip
application/zip (139kB)
Creative Commons: Attribution 4.0
Input pictures for all molecules used
Code
CoAmo2D.ipynb
text/plain (50kB)
Software: MIT License
The code can be opened via any pyhton based integrated development environment such as Google colab, Jupyter or PyCharm.
CoAmoXGBoost.ipynb
text/plain (9kB)
Software: MIT License
The code can be opened via any pyhton based integrated development environment such as Google colab, Jupyter or PyCharm.
Contributors
University of Bath
Rights Holder
Documentation
Data collection method:
The methodology is described in the supporting paper.
Methodology link:
Gröls, J. R., and Castro-Dominguez, B., 2022. Intelligent Mechanochemical Design of Co-Amorphous Mixtures. Crystal Growth & Design, 22(5), 2989-2996. Available from: https://doi.org/10.1021/acs.cgd.1c01442.
Documentation Files
Documentation.zip
application/zip (1MB)
Creative Commons: Attribution 4.0
Funders
University of Bath
https://doi.org/10.13039/501100000835
Publication details
Publication date: 25 January 2022
by: University of Bath
Version: 1
DOI: https://doi.org/10.15125/BATH-01082
URL for this record: https://researchdata.bath.ac.uk/id/eprint/1082
Related papers and books
Gröls, J. R., and Castro-Dominguez, B., 2022. Intelligent Mechanochemical Design of Co-Amorphous Mixtures. Crystal Growth & Design, 22(5), 2989-2996. Available from: https://doi.org/10.1021/acs.cgd.1c01442.
Contact information
Please contact the Research Data Service in the first instance for all matters concerning this item.
Contact person: Jan Gröls
Faculty of Engineering & Design
Chemical Engineering
