Dataset for "Intelligent Mechanochemical Design of Amorphous Solid Dispersions"

1082 43 15435 3 49791 document 15435 Raw data.zip application/zip 8c6f499824851f685673ddff8ef63448 MD5 29832122 2021-10-22 08:53:54 https://researchdata.bath.ac.uk/1082/1/Raw%20data.zip 1082 1 1 application/zip other PXRD and DSC Raw data for the training data set, for description please see the excel file Raw_numbering.xlsx en public cc_by

Raw data.zip

data 15437 3 49796 document 15437 Molecules-20211022T102117Z-001.zip application/zip 52b70e5232d21ffec8cea671f08e5ec0 MD5 139749 2021-10-22 10:21:35 https://researchdata.bath.ac.uk/1082/3/Molecules-20211022T102117Z-001.zip 1082 3 3 application/zip other Input pictures for all molecules used en public cc_by

Molecules-20211022T102117Z-001.zip

data 15438 3 49798 document 15438 CoAmo2D.ipynb text/plain 2c56e2d6e36cd37cac2e6b6fff34751a MD5 50002 2021-10-22 10:21:56 https://researchdata.bath.ac.uk/1082/4/CoAmo2D.ipynb 1082 4 4 text/plain other The code can be opened via any pyhton based integrated development environment such as Google colab, Jupyter or PyCharm. en public cc_mit

CoAmo2D.ipynb

code 15439 3 49800 document 15439 CoAmoXGBoost.ipynb text/plain 176082d6af80d7d751c5521ef6e6f55e MD5 9788 2021-10-22 10:22:29 https://researchdata.bath.ac.uk/1082/5/CoAmoXGBoost.ipynb 1082 5 5 text/plain other The code can be opened via any pyhton based integrated development environment such as Google colab, Jupyter or PyCharm. en public cc_mit

CoAmoXGBoost.ipynb

code 15440 2 49826 document 15440 Documentation.zip application/zip b6420f835c51298bfafb98ea4b888de7 MD5 1866186 2021-10-23 16:11:18 https://researchdata.bath.ac.uk/1082/6/Documentation.zip 1082 6 6 application/zip other en public cc_by

Documentation.zip

documentation archive 11304 disk0/00/00/10/82 2022-01-25 14:06:19 2024-05-14 13:12:29 2022-01-25 14:06:19 data_collection show Gröls Jan jrg70@bath.ac.uk 0000-0003-0843-9408 University of Bath TRUE Castro Dominguez Bernardo B.Castro.Dominguez@bath.ac.uk 0000-0001-5913-305X University of Bath FALSE Dataset for "Intelligent Mechanochemical Design of Amorphous Solid Dispersions" CM0060 dept_chem_eng Amorphous solid dispersions, Crystal Engineering, Machine Learning, Computational pharmaceutical discovery 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). 2022-01-25 University of Bath public RightsHolder University of Bath University of Bath https://doi.org/10.13039/501100000835 The methodology is described in the supporting paper. https://doi.org/10.1021/acs.cgd.1c01442 en 1 10.15125/BATH-01082 https://doi.org/10.1021/acs.cgd.1c01442 pub open Dataset