Pure anisotropic Nuclear Shielding Kernel¶

Generalized Class¶

class mrinversion.kernel.nmr.ShieldingPALineshape(anisotropic_dimension, inverse_dimension, channel, magnetic_flux_density='9.4 T', rotor_angle='54.735 deg', rotor_frequency='14 kHz', number_of_sidebands=1)[source]

Bases: mrinversion.kernel.base.LineShape

A generalized class for simulating the pure anisotropic NMR nuclear shielding line-shape kernel.

Parameters
• anisotropic_dimension – A Dimension object, or an equivalent dictionary object. This dimension must represent the pure anisotropic dimension.

• inverse_dimension – A list of two Dimension objects, or equivalent dictionary objects representing the x-y coordinate grid.

• channel – The channel is an isotope symbol of the nuclei given as the atomic number followed by the atomic symbol, for example, 1H, 13C, and 29Si. This nucleus must correspond to the recorded frequency resonances.

• magnetic_flux_density – The magnetic flux density of the external static magnetic field. The default value is 9.4 T.

• rotor_angle – The angle of the sample holder (rotor) relative to the direction of the external magnetic field. The default value is 54.735 deg (magic angle).

• rotor_frequency – The effective sample spin rate. Depending on the NMR sequence, this value may be less than the physical sample rotation frequency. The default is 14 kHz.

• number_of_sidebands – The number of sidebands to simulate along the anisotropic dimension. The default value is 1.

kernel(supersampling=1)[source]

Return the NMR nuclear shielding anisotropic line-shape kernel.

Parameters

supersampling – An integer. Each cell is supersampled by the factor supersampling along every dimension.

Returns

A numpy array containing the line-shape kernel.

Specialized Classes¶

Magic Angle Flipping¶

class mrinversion.kernel.nmr.MAF(anisotropic_dimension, inverse_dimension, channel, magnetic_flux_density='9.4 T')[source]

Bases: mrinversion.kernel.csa_aniso.ShieldingPALineshape

A specialized class for simulating the pure anisotropic NMR nuclear shielding line-shape kernel resulting from the 2D MAF spectra.

Parameters
• anisotropic_dimension – A Dimension object, or an equivalent dictionary object. This dimension must represent the pure anisotropic dimension.

• inverse_dimension – A list of two Dimension objects, or equivalent dictionary objects representing the x-y coordinate grid.

• channel – The isotope symbol of the nuclei given as the atomic number followed by the atomic symbol, for example, 1H, 13C, and 29Si. This nucleus must correspond to the recorded frequency resonances.

• magnetic_flux_density – The magnetic flux density of the external static magnetic field. The default value is 9.4 T.

Assumptions: The simulated line-shapes correspond to an infinite speed spectrum spinning at $$90^\circ$$.

kernel(supersampling=1)

Return the NMR nuclear shielding anisotropic line-shape kernel.

Parameters

supersampling – An integer. Each cell is supersampled by the factor supersampling along every dimension.

Returns

A numpy array containing the line-shape kernel.

Spinning Sidebands¶

class mrinversion.kernel.nmr.SpinningSidebands(anisotropic_dimension, inverse_dimension, channel, magnetic_flux_density='9.4 T')[source]

Bases: mrinversion.kernel.csa_aniso.ShieldingPALineshape

A specialized class for simulating the pure anisotropic spinning sideband amplitudes of the nuclear shielding resonances resulting from a 2D sideband separation spectra.

Parameters
• anisotropic_dimension – A Dimension object, or an equivalent dictionary object. This dimension must represent the pure anisotropic dimension.

• inverse_dimension – A list of two Dimension objects, or equivalent dictionary objects representing the x-y coordinate grid.

• channel – The isotope symbol of the nuclei given as the atomic number followed by the atomic symbol, for example, 1H, 13C, and 29Si. This nucleus must correspond to the recorded frequency resonances.

• magnetic_flux_density – The magnetic flux density of the external static magnetic field. The default value is 9.4 T.

Assumption: The simulated line-shapes correspond to a finite speed spectrum spinning at the magic angle, $$54.735^\circ$$, where the spin rate is the increment along the anisotropic dimension.

kernel(supersampling=1)

Return the NMR nuclear shielding anisotropic line-shape kernel.

Parameters

supersampling – An integer. Each cell is supersampled by the factor supersampling along every dimension.

Returns

A numpy array containing the line-shape kernel.