1. ABOUT THE DATASET -------------------- Title: Supporting data to: Polymer Informatics Method for Fast and Accurate Prediction of the Glass Transition Temperature from Chemical Structure. Creator(s): Sebastian Brierley-Croft[1], Peter D. Olmsted[2], Richard J. Mandle[1], Peter J. Hine[1], John Grasmeder[3], Adam Chaplin[3], Johan Mattsson[1]. Organisation(s): 1. University of Leeds. 3. Victrex PLC. Rights-holder(s): Copyright 2025 University of Leeds Publication Year: 2025 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*". Cite as: Brierley-Croft, S.; Olmsted, P. D.; Hine, P. J.; Mandle, R. J.; Chaplin, A.; Grasmeder, J.; Mattsson, J. 2025. 'Polymer Informatics Method for Fast and Accurate Prediction of the Glass Transition Temperature from Chemical Structure'. University of Leeds. Supporting Data. https://doi.org/10.5518/1596. Related publication: Brierley-Croft, S.; Olmsted, P. D.; Hine, P. J.; Mandle, R. J.; Chaplin, A.; Grasmeder, J.; Mattsson, J. Polymer Informatics Method for Fast and Accurate Prediction of the Glass Transition Temperature from Chemical Structure. Macromolecules 2025. https://doi.org/10.1021/acs.macromol.5c00178. Contact: k.j.l.mattsson@leeds.ac.uk 2. TERMS OF USE --------------- Copyright 2025 University of Leeds. Unless otherwise stated, this dataset is licensed under a Creative Commons Attribution 4.0 International Licence: https://creativecommons.org/licenses/by/4.0/. 3. PROJECT AND FUNDING INFORMATION ---------------------------------- Title: Polymer Informatics Method for Fast and Accurate Prediction of the Glass Transition Temperature from Chemical Structure Dates: 09/2021 - 09/2025 Funding organisation: Engineering and Physical Sciences Research Council (EPSRC) funded Centre for Doctoral Training in Soft Matter and Functional Interfaces (grant EP/L015536/1) and Victrex PLC. Grant no.: EP/L015536/1 The authors acknowledge financial support from the Engineering and Physical Sciences Research Council (EPSRC) funded Centre for Doctoral Training in Soft Matter and Functional Interfaces (grant EP/L015536/1) and Victrex PLC. The authors thank Victrex PLC for the data they made available to conduct this study. P.D.O. thanks the Ives foundation and Georgetown University for support. R.J.M. thanks UKRI for funding via Future Leaders Fellowship (grant MR/W006391/1) and the University of Leeds for funding via a University Academic Fellowship. 4. CONTENTS ----------- File listing: Supporting_data_file.xlsx, Data_references.pdf See the sheet named "Key" in the file "Supporting_data_file.xlsx" for more information on the data.