Arrhenius package

arrhenius.arrhenius

This module defines the Arrhenius procedure

class arrhenius.arrhenius.Arrhenius(temperatures, conductivity)

Bases: EChemProcedure

Class definition for visualization and analysis of Arrhenius equation.

temperatures

Array of temperatures in Celcius.

Type:

np.array

conductivity

Array of conductivity in S/cm.

Type:

np.array

gas_constant

Gas constant in [J/mol.K].

Type:

float

activation

Activation energy in [mJ/mol].

Type:

float

arrhenius_constant

Arrhenius constant in [S.cm⁻¹].

Type:

float

inverted_scale_temperatures

Array of temperatures in 1000/K.

Type:

np.array

fit_score

R2 score of the fit.

Type:

float

ln_conductivity_fit

Array of log conductivity fit.

Type:

np.array

intercept

Intercept of the fit.

Type:

float

coefficients

Slope of the fit.

Type:

float

analyze()

Analyze the data and fit the Arrhenius equation.

property figure

Get the figure of the analysis.

Returns:

matplotlib.figure.Figure

Return type:

obj

perform_all_actions(save_dir: str, plots: list, optional_name: str | None = None)

Wrapper function to perform all actions:

  • Analyze the data

  • Plot the data

  • Save the data

Parameters:

  • save_dir (str) – Directory where the data should be saved.

  • plots (list) – plots to be included in the analysis.

  • optional_name (str) – Optional name for the analysis.

plot(save_dir: str, plots: list, optional_name: str | None = None)

Plot the raw data and/or the results of the Arrhenius analysis.

Parameters:

  • save_dir (str) – Directory where the plots should be saved.

  • plots (list) – List of plots included in the analysis.

  • optional_name (str) – Optional name for the analysis.

save_data(save_dir: str, optional_name: str | None = None)

Save the results of the analysis.

Parameters:

  • save_dir (str) – Directory where the data should be saved.

  • optional_name (str) – Optional name for the analysis.

arrhenius.arrhenius_plotting

This module handles the plotting of the Arrhenius procedure

class arrhenius.arrhenius_plotting.ArrheniusPlotting

Bases: Plots

General Plotting class for Arrhenius method.

Parameters:

Plots (class) – Parent class for plotting all methods.

arrhenius(subplot_ax, temperatures, log_conductivity, inverted_scale_temperatures, ax_sci_notation=None, scientific_limit: int = 3)

Defines the Arrhenius plot for raw data

Parameters:

  • subplot_ax (ax) – Subplot axis

  • temperatures (np.array) – Array of temperatures

  • log_conductivity (np.array) – Array of log conductivity in [S/cm]

  • inverted_scale_temperatures (np.array) – Array of inverted scale temperatures in [1000/K]

  • ax_sci_notation (bool, optional) – If True, adds scientific notation to the axis. Defaults to None.

  • scientific_limit (int, optional) – If ax_sci_notation is True, defines the number of significant digits. Defaults to None.

arrhenius_fit(subplot_ax, temperatures, log_conductivity, inverted_scale_temperatures, ln_conductivity_fit, activation, arrhenius_constant, r2_score, ax_sci_notation=None, scientific_limit: int = 3)

Defines the Arrhenius plot for fitted data

Parameters:

  • subplot_ax (ax) – Subplot axis

  • temperatures (np.array) – Array of temperatures

  • log_conductivity (np.array) – Array of log conductivity in [S/cm]

  • inverted_scale_temperatures (np.array) – Array of inverted scale temperatures in [1000/K]

  • ln_conductivity_fit (np.array) – Array of fitted log conductivity in [S/cm]

  • activation (float) – Activation energy in [mJ/mol]

  • arrhenius_constant (float) – Arrhenius constant in [mJ/mol]

  • r2_score (float) – R2 score of the fit

  • ax_sci_notation (bool, optional) – Weather or not scientific notation should be adopted for axis. Defaults to None.

  • scientific_limit (int, optional) – Number of significant digits. Defaults to 3.

compose_arrhenius_subplot(plots: list)

Creates subplots template for the Arrhenius plots.

Parameters:

plots (list) – List of plots to be composed.

Returns:

Figure and axis of the subplot.

Return type:

fig, ax