Dataset supporting the paper: Mechanochemical Co-crystallization: Insights and Predictions

The entire data supports the research publication and can be divided in 3 parts:
i) Training data (Raw PXRD 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:
Co-crystal(s), Crystal Engineering, Machine Learning, Computational pharmaceutical discovery
Subjects:
Chemical synthesis

Cite this dataset as:
Gröls, J., Castro Dominguez, B., 2021. Dataset supporting the paper: Mechanochemical Co-crystallization: Insights and Predictions. Bath: University of Bath Research Data Archive. Available from: https://doi.org/10.15125/BATH-00963.

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Data

Raw data.zip
application/zip (3MB)
Registered users only

PXRD Raw data for the training data set, for description please see the excel file Raw_numbering.xlsx

Code

Predicting … Machine Learning.ipynb
text/plain (18kB)
Registered users only

Python file of the written code

Access restrictions apply

Creators

Jan Gröls
Data Collector
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 (786kB)
Creative Commons: Attribution 4.0

Description for the raw data as well as experimental outcomes

Funders

Publication details

Publication date: 27 June 2021
by: University of Bath

Version: 1

DOI: https://doi.org/10.15125/BATH-00963

URL for this record: https://researchdata.bath.ac.uk/id/eprint/963

Related papers and books

Gröls, J. R., and Castro-Dominguez, B., 2021. Mechanochemical co-crystallization: Insights and predictions. Computers & Chemical Engineering, 153, 107416. Available from: https://doi.org/10.1016/j.compchemeng.2021.107416.

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

Research Centres & Institutes
Centre for Sustainable Chemical Technologies