epyr.isotope_gui module

The epyr.isotope_gui module provides an interactive graphical user interface for exploring nuclear isotope properties relevant to EPR and NMR spectroscopy.

Overview

The Isotope GUI is a Tkinter-based application that displays:

  • Periodic table interface: Click elements to view isotope data

  • Nuclear properties: Spin, abundance, magnetogyric ratios

  • NMR frequencies: At specified magnetic field strengths

  • EPR relevance: Hyperfine coupling information

Main Components

GUI Application

GUI Components

Isotope Data Management

Helper Functions

Usage Examples

Launch the GUI

from epyr.isotope_gui import run_gui

# Launch the interactive isotope GUI
run_gui()

This opens a window with an interactive periodic table where you can:

  1. Click on elements to view available isotopes

  2. Select isotopes to see detailed nuclear properties

  3. Set magnetic field to calculate NMR frequencies

  4. Export data for use in calculations

Features

Interactive Periodic Table

  • Color-coded elements: Distinguish metals, non-metals, etc.

  • Click functionality: Access isotope data instantly

  • Hover information: Quick property preview

  • Search function: Find elements by name or symbol

Nuclear Property Display

For each isotope, the GUI shows:

  • Nuclear spin (I): Quantum number

  • Natural abundance: Percentage in nature

  • Magnetogyric ratio (γ): MHz/T

  • NMR frequency: At specified field strength

  • Quadrupole moment: For I > 1/2 nuclei

Magnetic Field Calculator

  • Variable field input: Enter any magnetic field value

  • Unit selection: Tesla, Gauss, or mT

  • Real-time calculation: NMR frequencies update automatically

  • EPR field presets: Common X-band, Q-band frequencies

Export Functionality

  • Copy to clipboard: Selected isotope data

  • Save to file: Complete isotope database

  • Print friendly: Formatted for documentation

EPR Applications

Hyperfine Structure Analysis

The GUI helps identify nuclear isotopes that contribute to EPR hyperfine structure:

  • I = 1/2 nuclei: Simple doublet splitting (¹H, ¹³C, ¹⁵N, ³¹P)

  • I = 1 nuclei: Triplet splitting (²H, ¹⁴N)

  • I > 1 nuclei: Complex multiplet patterns

Natural Abundance Considerations

  • High abundance: Strong hyperfine coupling (¹H: 99.98%)

  • Low abundance: Weak but observable coupling (¹³C: 1.1%)

  • Isotope effects: Compare different isotopes of same element

Magnetic Field Scaling

Calculate how hyperfine couplings scale with magnetic field:

  • g-factor effects: How electron resonance changes with field

  • Nuclear Zeeman: How nuclear levels shift with field

  • Hyperfine constants: Field-independent vs. field-dependent terms

Example Workflow

from epyr.isotope_gui import run_gui

# 1. Launch the GUI
run_gui()

# 2. In the GUI:
#    - Click on Hydrogen (H) element
#    - Select ¹H isotope
#    - Set magnetic field to 0.335 T (X-band EPR)
#    - Note NMR frequency: ~14.3 MHz

# 3. This information helps interpret EPR spectra:
#    - Proton hyperfine coupling ~10 G = ~28 MHz
#    - Nuclear Zeeman splitting ~14 MHz
#    - Expect complex hyperfine pattern

Technical Implementation

A Tkinter GUI module for displaying nuclear isotope data from a file.

Provides the IsotopesGUI class and a run_gui() function to launch the application. Expects isotope data in ‘sub/isotopedata.txt’ relative to this script’s location or the current working directory.

epyr.isotope_gui.rgb_to_hex(rgb_tuple)[source]

Converts an RGB tuple (values 0-255) to a Tkinter hex color string.

epyr.isotope_gui.element_class(atomic_number)[source]

Determines the period, group, and class of an element.

Parameters:

atomic_number (int) – The atomic number (Z) of the element.

Returns:

(period, group, element_category)

element_category: 0=main, 1=transition, 2=rare earth

Return type:

tuple

class epyr.isotope_gui.ToolTip(widget, text='widget info')[source]

Bases: object

Simple tooltip implementation for Tkinter widgets.

__init__(widget, text='widget info')[source]
enter(event=None)[source]

Display the tooltip window.

leave(event=None)[source]

Destroy the tooltip window.

class epyr.isotope_gui.IsotopesGUI(root)[source]

Bases: object

GUI application to display nuclear isotope data.

__init__(root)[source]

Initializes the Isotopes GUI.

Parameters:

root – The root Tkinter window (tk.Tk).

Raises:

  • FileNotFoundError – If the isotope data file cannot be found.

  • Exception – If there’s an error reading or processing the data file.

epyr.isotope_gui.run_gui()[source]

Creates the main Tkinter window and runs the IsotopesGUI application.

The GUI is built using:

  • Tkinter: Cross-platform GUI framework

  • Canvas widgets: Interactive periodic table display

  • Event handling: Mouse clicks and keyboard input

  • Data binding: Real-time calculation updates

Complete API

A Tkinter GUI module for displaying nuclear isotope data from a file.

Provides the IsotopesGUI class and a run_gui() function to launch the application. Expects isotope data in ‘sub/isotopedata.txt’ relative to this script’s location or the current working directory.

epyr.isotope_gui.rgb_to_hex(rgb_tuple)[source]

Converts an RGB tuple (values 0-255) to a Tkinter hex color string.

epyr.isotope_gui.element_class(atomic_number)[source]

Determines the period, group, and class of an element.

Parameters:

atomic_number (int) – The atomic number (Z) of the element.

Returns:

(period, group, element_category)

element_category: 0=main, 1=transition, 2=rare earth

Return type:

tuple

class epyr.isotope_gui.ToolTip(widget, text='widget info')[source]

Bases: object

Simple tooltip implementation for Tkinter widgets.

__init__(widget, text='widget info')[source]
enter(event=None)[source]

Display the tooltip window.

leave(event=None)[source]

Destroy the tooltip window.

class epyr.isotope_gui.IsotopesGUI(root)[source]

Bases: object

GUI application to display nuclear isotope data.

__init__(root)[source]

Initializes the Isotopes GUI.

Parameters:

root – The root Tkinter window (tk.Tk).

Raises:

  • FileNotFoundError – If the isotope data file cannot be found.

  • Exception – If there’s an error reading or processing the data file.

epyr.isotope_gui.run_gui()[source]

Creates the main Tkinter window and runs the IsotopesGUI application.