pyTRACTnmr 0.1.2b3

A simple gui based application to process and analyse TRACT data from NMR spectroscopy.

pyTRACTnmr

pyTRACTnmr is a graphical user interface (GUI) application designed for the processing and analysis of TRACT (TROSY for Rotational Correlation Times) experiments in NMR spectroscopy. It provides a streamlined workflow to go from raw Bruker data to calculated rotational correlation times ($\tau_c$) with robust error estimation. Currently this only supports data collected with Bruker spectrometers using pulseprogram tractf3gpphwg.

Features

• User-Friendly Interface: Built with PySide6 for a responsive and native experience.
• Bruker Data Import: Directly load Bruker experiment directories.
• Interactive Spectral Processing:
  • Real-time 0th and 1st order phase correction.
  • Adjustable Apodization (Sine-bell squared) and Zero Filling.
  • Interactive Region Selection: Drag directly on the spectrum to define integration limits.
• Advanced Analysis:
  • Automatic calculation of relaxation rates ($R_\alpha$ and $R_\beta$).
  • Determination of Rotational Correlation Time ($\tau_c$).
  • Bootstrap Error Analysis: rigorous uncertainty estimation for $\tau_c$.
• Data Management:
  • Tabular view of multiple loaded experiments.
  • Context menu to export results to CSV.

Installation

Prerequisites

• Python 3.14 or higher recommended (Though it is not tested it should run with earlier version of Python 3).
• uv (optional, but recommended for building).

Installation

Quick Start with uv

The fastest way to try pyTRACTnmr without installation is:

uvx pyTRACTnmr

Using pip

pip install pyTRACTnmr

From Source

1. Clone the repository:

   git clone https://github.com/debadutta-patra/pyTRACTnmr.git
   cd pyTRACTnmr
   

2. Install the package:

   Using uv (fastest):

   uv pip install .
   

   Using standard pip:

   pip install .
   

Usage

Launching the App

After installation, you can start the application from the terminal:

pytractnmr

Or run it as a python module:

python -m pyTRACTnmr.main

Analysis Workflow

1. Load Data: Click "Load Bruker Directory" and select your experiment folder.
2. Process:
   • Use the Processing tab to adjust phase correction sliders.
   • Drag the green selection box on the top spectrum plot to define the integration region (Start/End ppm).
3. Fit:
   • Switch to the Fitting tab.
   • Input experimental parameters (Field Strength, CSA, etc.).
   • Set the number of Bootstraps (e.g., 1000).
   • Click "Calculate Tau_c".
4. Export:
   • Right-click the results table to Export Table to CSV.

Dependencies

• PySide6
• numpy
• scipy
• matplotlib
• nmrglue

License

This project is licensed under the GNU General Public License v3.0 License - see the LICENSE file for details.