metbit.ui_stocsy

Visualization and apps module in metbit 8.7.5.

import metbit.ui_stocsy

Classes

STOCSY_app

A Dash application for visualizing NMR spectra and performing STOCSY analysis.

Parameters:

spectrapd.DataFrame

DataFrame containing the NMR spectra data.

ppmlist

List of PPM (parts per million) values corresponding to the spectra.

Methods:

run_ui() -> dash.Dash: Sets up the Dash UI layout, initializes the application callbacks, and returns the app instance.

Example:

# Load your NMR spectra data df = pd.read_csv("https://raw.githubusercontent.com/aeiwz/example_data/main/dataset/Example_NMR_data.csv") spectra = df.iloc[:,1:] ppm = spectra.columns.astype(float).to_list()

# Create instance of the class with spectra and ppm data stocsy_app = STOCSY_app(spectra, ppm)

# Get the app instance app = stocsy_app.run_ui()

# Run the app app.run_server(debug=True, port=8051)

Methods

__init__(self, spectra: pd.DataFrame, ppm: list)

Initializes the STOCSY_app with NMR spectra and corresponding PPM values.

Parameters:

spectrapd.DataFrame

A DataFrame containing the NMR spectra data, where each row represents a sample.

ppmlist

A list of PPM values corresponding to the spectral data columns.

cached_stocsy(self, x_peak, pvalue_threshold)

Cache the STOCSY analysis results to avoid redundant computation.

run_ui(self)

Source

metbit/ui_stocsy.py at v8.7.5