Dataset for "Intelligent Mechanochemical Design of Amorphous Solid Dispersions"

The entire data supports the research publication and can be divided in 3 parts:
i) Training data (Raw PXRD and DSC data and its description of the labelling contained in the Documentation.zip),
ii) 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)
iii) Code (Python algorithm that uses the excel-files from the previous point to generate predictive capabilities)

Keywords:
Amorphous solid dispersions, Crystal Engineering, Machine Learning, Computational pharmaceutical discovery
Subjects:
Chemical synthesis

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.

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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.

Creators

Jan Gröls
University of Bath

Contributors

University of Bath
Rights Holder

Documentation

Data collection method:

The methodology is described in the supporting paper.

Documentation Files

Documentation.zip
application/zip (1MB)
Creative Commons: Attribution 4.0

Funders

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

Contact information

Please contact the Research Data Service in the first instance for all matters concerning this item.

Contact person: Jan Gröls

Departments:

Faculty of Engineering & Design
Chemical Engineering