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)
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.
Export
Data
Raw data.zip
application/zip (3MB)
Creative Commons: Attribution 4.0
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)
Creative Commons: Attribution 4.0
Python file of the written code
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
University of Bath
https://doi.org/10.13039/501100000835
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
Faculty of Engineering & Design
Chemical Engineering
Research Centres & Institutes
Centre for Sustainable and Circular Technologies (CSCT)
