metbit.STOCSY

Other module in metbit 7.0.1.

import metbit.STOCSY

Functions

STOCSY(spectra: pd.DataFrame, anchor_ppm_value, p_value_threshold=0.0001)

Performs a STOCSY (Statistic Total Correlation Spectroscopy) analysis on NMR spectra data.

This function calculates the Pearson correlation between a specified anchor signal (identified by its PPM value) and all other signals in the NMR spectra. It identifies significant correlations based on the specified p-value threshold and visualizes the results in a scatter plot.

Parameters:

spectrapd.DataFrame

A DataFrame containing the NMR spectra data, where each column represents a chemical shift in ppm and each row represents a sample.

anchor_ppm_valuefloat

The PPM value of the anchor signal used for correlation analysis.

p_value_thresholdfloat, optional

The threshold for determining significance. Correlations with a p-value less than this threshold will be marked as significant. Default is 0.0001.

Returns:

figgo.Figure

A Plotly figure object containing the scatter plot of the correlation results.

Example:

>>> fig = STOCSY(spectra=spectra, anchor_ppm_value=1.29275, p_value_threshold=0.0000001) >>> fig.show()

Source

metbit/STOCSY.py at v7.0.1