Spinning sideband correlation method

class mrsimulator.methods.SSB2D(**kwargs)

A specialized method for simulating 2D finite speed to infinite speed MAS correlation spectum. For spin I=1/2, the infinite speed MAS is the isotropic dimension. The resulting spectrum is sheared.

Parameters

  • channels – A list of isotope symbols over which the method will be applied.

  • spectral_dimensions –

    A list of python dict. Each dict is contains keywords that describe the coordinates along a spectral dimension. The keywords along with its definition are:

    • count:

      An optional integer with the number of points, \(N\), along the dimension. The default value is 1024.

    • spectral_width:

      An optional float with the spectral width, \(\Delta x\), along the dimension in units of Hz. The default is 25 kHz.

    • reference_offset:

      An optional float with the reference offset, \(x_0\) along the dimension in units of Hz. The default value is 0 Hz.

    • origin_offset:

      An optional float with the origin offset (Larmor frequency) along the dimension in units of Hz. The default value is None.

  • rotor_frequency – An optional float containing the sample spinning frequency \(\nu_r\), in units of Hz. The default value is 0.

  • magetic_flux_density – An optional float containing the macroscopic magnetic flux density, \(H_0\), of the applied external magnetic field in units of T. The default value is 9.4.

  • rotor_angle – An optional float containing the angle between the sample rotation axis and the applied external magnetic field, \(\theta\), in units of rad. The default value is 0.9553166, i.e. the magic angle.

Returns

A Method instance.

Example

>>> method = SSB2D(
...     channels=["13C"],
...     magnetic_flux_density=7,  # in T
...     rotor_frequency=1500, # in Hz
...     spectral_dimensions=[
...         {
...             "count": 16,
...             "spectral_width": 16*1500,  # in Hz (= count * rotor_frequency)
...             "reference_offset": -5e3,  # in Hz
...             "label": "Sideband dimension",
...         },
...         {
...             "count": 512,
...             "spectral_width": 1e4,  # in Hz
...             "reference_offset": -4e3,  # in Hz
...             "label": "Isotropic dimension",
...         },
...     ],
... )
>>> sys = SpinSystem(sites=[Site(isotope='13C')])
>>> method.get_transition_pathways(sys)
[TransitionPathway(|-0.5⟩⟨0.5|, |-0.5⟩⟨0.5|)]