Connect spin physics, predicted spectra, and measured results.

MRSpinDynamics is Resonance Signatures’ research software for reproducible magnetic-resonance simulation, quadrupolar analysis, and NQR data curation.

Explore on GitHub ↗Citable archive ↗

MRSpinDynamicsv0.3.0

simulate → compare → validate

NMR / NQR / MRI / ESR
pulse sequences + relaxation
DFT quadrupolar parameters
provenance-aware NQR data

PythonSpinDynamics

Simulate NMR, NQR, MRI, and ESR/EPR experiments with pulse sequences, relaxation, imaging, and powder averaging.

QuadrupolarDFT

Convert first-principles electric-field-gradient outputs into quadrupolar parameters and candidate NQR frequencies.

NQRDatabase

Work with machine-readable spectra, source provenance, literature links, review state, and exportable datasets.

MATLAB reference

Compare against established reference implementations and integrate with existing magnetic-resonance workflows.

Software specifications

Built for traceable scientific work.

The release brings calculation, comparison, and reference data into one documented workspace.

Documented release	0.3.0
License	GNU General Public License v3.0
Supported modalities	NMR, NQR, MRI, ESR/EPR
Primary components	PythonSpinDynamics, QuadrupolarDFT, NQRDatabase, MATLAB reference/integration
Database coverage	184 compounds and 923 NQR line records in the documented release
Data exports	SQLite and JSON Lines (JSONL)
Reproducibility	Source provenance, literature links, review workflow, and citable archive
Repository	github.com/supertjhok/MRSpinDynamics
Citable archive	doi.org/10.5281/zenodo.21016178

Reference-data validation

Measured lines, predicted frequencies, visible residuals.

The documented NQR workflow includes six lines across cocaine, cocaine hydrochloride, and heroin, with prediction-to-measurement residuals spanning 31–776 Hz. The point is not a black box: it is a traceable path from source data to calculation and comparison.

184compounds923line records