Arrhenius package

arrhenius.arrhenius

This module defines the Arrhenius procedure

class arrhenius.arrhenius.Arrhenius(temperatures, conductivity)

Bases: madap.echem.procedure.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: Optional[str] = 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: Optional[str] = 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: Optional[str] = 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: madap.plotting.plotting.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