Dataset for "From FTIR Spectra to Gas Permeability: Machine Learning for Polymer Membrane Screening"

This dataset contains gas permeability measurements and ATR-FTIR spectroscopy data for 204 pure dense polymer membranes, compiled to support machine learning prediction of membrane transport properties. The dataset is intended for researchers working on data-driven prediction of polymer membrane properties, cheminformatics, and structure-property relationships in membrane science.

Keywords:

Gas separations FTIR spectroscopy Machine learning Gradient boosting Polymer membranes

Subjects:

Process engineering

Separation Processes

Cite this dataset as:
Jafari, M., 2026. Dataset for "From FTIR Spectra to Gas Permeability: Machine Learning for Polymer Membrane Screening". Bath: University of Bath Research Data Archive. Available from: https://doi.org/10.15125/BATH-01709.

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Data

Dataset.csv
text/csv (24kB)
Creative Commons: Attribution 4.0

Polymer data

graphs.csv
text/csv (7kB)
Creative Commons: Attribution 4.0

Spectrum-to-polymer mapping

Code

Gas_Permeability … Pipeline.ipynb
application/json (38kB)
Creative Commons: Attribution 4.0

Jupyter notebook containing machine learning pipeline

Creators

Mehryar Jafari
University of Bath

0009-0001-4442-1742

Contributors

Bernardo Castro Dominguez
Supervisor
University of Bath

0000-0001-5913-305X

University of Bath
Rights Holder

Documentation

Data collection method:

Permeability values (Barrer) for six gases (He, H2, CO2, N2, O2, CH4) were sourced from peer-reviewed literature and are provided alongside polymer names, SMILES strings, elemental composition, glass transition temperature, melting temperature, morphological category (amorphous or semi-crystalline), and chemical family classification across 11 classes. A total of 860 ATR-FTIR absorbance spectra are included as individual CSV files, each containing wavenumber (cm-1) and absorbance (arbitrary units) columns covering approximately 400 to 4000 cm-1. A mapping file links each spectrum to its corresponding polymer entry. All polymers are pure homopolymers; blends, copolymers, and composites are not included. Not all polymers have permeability measurements for all six gases.