nqrduck-spectrometer-simulator 0.0.4

A submodule for the nqrduck-spectrometer module which implements the functionality of a NQR bloch simulator. This should enable easy simulation of NQR experiments.

NQRduck Module: Spectrometer Simulator

This module is a part of the NQRduck project. It is a submodule of the spectrometer module for the NQRduck project. It is designed to be used with the NQRduck project.

The module is used to simulate magnetic resonance experiments. It is based on the Bloch simulator by C. Graf [2].

Installation

Requirements

The requirements for the module are handled by the pyproject.toml file. The user needs to install the NQRduck core. The simulator module uses the nqr-blochsimulator project for simulation of the bloch equation. This module is automatically installed when installing the simulator module.

Setup

To install the module you need the NQRduck core. You can find the installation instructions for the NQRduck core here.

Ideally you should install the module in a virtual environment. You can create a virtual environment by running the following command in the terminal:

python -m venv nqrduck

You can install this module and the dependencies by running the following command in the terminal after cloning the repository and navigating to the root directory of the project:

pip install .

Alternatively you can install the module via PyPI:

pip install nqrduck-spectrometer-simulator

Usage

The pulse sequence is graphically programmed using the nqrduck-pulseprogrammer within the NQRduck program under the 'Spectrometer' tab.

Notes

The simulator is only usable for Nuclear Quadrupole Resonance (NQR) experiments. It is not intended for Nuclear Magnetic Resonance (NMR) experiments at the moment. This is because the signal equation is different for NMR and NQR. The current implementation does not include the (permanent) $B_0$ field or the z-gradient. I hope to implement NMR simulations in the future.

Additionally this simulator has only been verified for one sample (BiPh3 at 300K). The simulator should therefore be used with caution and the results should be verified with a real spectrometer.

License

This project is licensed under the MIT License - see the LICENSE file for details.