pyTRACTnmr: an open source python package for analyzing [¹⁵N, ¹H]-TRACT experiments

Area of Science:

• Biophysical Chemistry
• Structural Biology
• Nuclear Magnetic Resonance (NMR) Spectroscopy

Background:

• Rotational correlation time (τc) is crucial for understanding biomacromolecular dynamics in solution.
• The [15N, 1H]-TRACT NMR experiment measures differential 15N-1H transverse relaxation rates for τc determination.
• Current analysis methods are often manual, complex, and prone to systematic errors.

Purpose of the Study:

• To develop a user-friendly software application for streamlined analysis of [15N, 1H]-TRACT NMR data.
• To address the limitations of existing ad hoc scripts and multi-software workflows.
• To improve the accuracy and reproducibility of rotational correlation time measurements.

Main Methods:

• Introduction of pyTRACTnmr, an open-source Python application with a graphical user interface.
• Utilized PySide6 for the GUI framework and nmrglue for NMR data handling.
• Implemented interactive visual baseline correction, integration window definition, and non-linear least-squares fitting.

Main Results:

• pyTRACTnmr offers a streamlined and visually guided workflow for [15N, 1H]-TRACT data analysis.
• The software minimizes noise amplification and enhances the reproducibility of relaxation rate measurements.
• Significantly simplifies the complex process of extracting rotational correlation times.

Conclusions:

• pyTRACTnmr provides a robust and accessible solution for researchers analyzing biomacromolecular dynamics.
• The application enhances the efficiency and reliability of determining rotational correlation times from NMR data.
• Facilitates more accurate characterization of biomacromolecules in solution.