v0.3.1

What's Changed

• Adds T1, T2 relaxation inversion kernel.
• Simplified plot_3d function
• Replace fortran code with numba jit python version

New Contributors

• @pjgrandinetti made their first contribution in #35
• @mgiammar made their first contribution in #50

Full Changelog: v0.2.0...v0.3.1

v0.2.0

What's new!

• Added to_Haeberlen_grid function to convert the 3D ρ(δ, x, y) distribution to ρ(δ, ζ, η) distribution.

Changes

• Update code to comply with updated csdmpy==0.4.0 library.

v0.1.0

The mrinversion python package is based on the statistical learning technique for determining the distribution of the magnetic resonance (NMR) tensor parameters from two-dimensional NMR spectra correlating the isotropic to anisotropic frequencies. The library utilizes the mrsimulator package for generating solid-state NMR spectra and scikit-learn package for statistical learning.

The mrinversion package includes the inversion of a two-dimensional solid-state NMR spectrum of dilute spin-systems to a three-dimensional distribution of tensor parameters. At present, we support the inversion of 2D isotropic/anisotropic correlation spectrum such as Magic angle turning (MAT), Phase adjusted spinning sidebands (PASS), and Magic angle flipping (MAF).

v0.1.0.dev0

Development release