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Updated: Sep 20, 2025

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Classification-based motion analysis of single-molecule trajectories using DiffusionLab.

J J Erik Maris1, Freddy T Rabouw1,2, Bert M Weckhuysen1

  • 1Inorganic Chemistry and Catalysis, Debye Institute for Nanomaterials Science, Utrecht University, 3584 CG, Utrecht, The Netherlands.

Scientific Reports
|June 10, 2022
PubMed
Summary

DiffusionLab software analyzes challenging single-particle tracking data from porous materials. It classifies particle motion and calculates diffusion constants, aiding mass transport studies.

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Area of Science:

  • Materials Science
  • Chemical Engineering
  • Physics

Background:

  • Single-particle tracking (SPT) reveals molecular heterogeneity in mass transport.
  • Analyzing SPT data in inorganic porous hosts is challenging due to short trajectories and heterogeneous motion.
  • Existing methods struggle with complex motion patterns common in materials like zeolites.

Purpose of the Study:

  • To introduce DiffusionLab, a software package for analyzing challenging SPT data.
  • To provide tools for classifying trajectory populations and performing tailored motion analysis.
  • To enable accurate diffusion constant calculation for individual or multiple trajectories.

Main Methods:

  • Trajectory classification using machine learning or manual input.
  • Quantitative mean squared displacement (MSD) analysis.
  • Diffusion constant calculation for individual long or averaged short trajectories.

Main Results:

  • Demonstrated DiffusionLab's capability on simulated data with typical inorganic porous host motion.
  • Successfully classified heterogeneous trajectories into distinct motion populations.
  • Enabled reliable diffusion constant determination from complex SPT datasets.

Conclusions:

  • DiffusionLab offers a robust solution for analyzing challenging single-particle tracking data.
  • The software facilitates a deeper understanding of mass transport in porous materials.
  • Freely available software with a GUI and documentation promotes wider adoption and research.