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STOCSY Dash Application

This is a Dash-based web application for visualizing NMR spectra and performing STOCSY (Statistical TOtal Correlation SpectroscopY) analysis. The application allows users to select peaks from NMR spectra, set a p-value threshold, and perform STOCSY analysis, with caching for improved performance.

Features:

• Interactive NMR Plotting: Visualize and explore NMR spectra by clicking on peaks to select them.

• STOCSY Analysis: Perform STOCSY analysis on selected peaks with adjustable p-value threshold.

• Caching: Uses caching to avoid redundant STOCSY computations for repeated requests with the same peak and p-value threshold.

Requirements:

The application requires the following libraries:

•	Dash and dash-bootstrap-components
•	Plotly
•	Pandas

Install the necessary libraries using:

pip install dash dash-bootstrap-components plotly pandas

Example Usage:

To use the STOCSY Dash app with your own data, ensure your .csv file has the same format as shown above. Update the data loading section in app.py if needed.

import pandas as pd
from metbit import STOCSY_app

df = pd.read_csv("path_to_your_file.csv")
spectra = df.iloc[:,1:] # depend on number of meta data and spectra data
ppm = spectra.columns.astype(float).to_list()

stocsy_app = STOCSY_app(spectra, ppm)
app = stocsy_app.run_ui()
app.run_server(debug=True, port=8051)

Run the Application:

python app.py

The application will run locally on http://localhost:8051. Open this URL in your web browser.

The STOCSY_app class initializes the NMR data, sets up the Dash layout, and manages callbacks for the application. Key functionalities include:

  1. Data Initialization:

    • Loads NMR spectra data (spectra) and corresponding ppm values.

  2. Interactive Plotting:

    • The plot_NMR_spec inner class generates interactive plots of the NMR spectra.

  3. STOCSY Analysis with Caching:

    • The update_stocsy_plot method performs STOCSY analysis using cached results for previously computed peaks and thresholds.

Application Callbacks

• update_peaks: Updates peak selection based on user clicks on the NMR plot.

• update_stocsy_plot: Runs STOCSY analysis and updates the STOCSY plot. Cached results are used if available.