Condensed Phase–Membrane Introduction Mass Spectrometry (CP-MIMS) enables real-time analysis of liquid and slurry samples via a semipermeable membrane, but its broader applicability is limited by the need for empirical testing of analyte permeability. We developed and validated a machine-learning-based QSPR classifier that predicts compound permeation from chemical structures, demonstrating high predictive performance and experimental reliability, which was tested on a set of environmentally relevant compounds.
Data to reproduce results are included in the supplementary materials of the open-access paper!
Have a look here: Cruz Muñoz, E., Termopoli, V., Ballabio, D., Orlandi, M., Consonni, V. (2026) QSPR-driven prediction of analyte permeability for advancing CP-MIMS applications, Green Analytical Chemistry, 16, 100328 [link]