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

Dataset

Description

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)
Date made available27 Jun 2021
PublisherUniversity of Bath

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