nmr_sims.experiments.pa

Module for simulating 1D pulse-acquire experiments.

Pulse Sequence:

../../../_images/pa.png
class nmr_sims.experiments.pa.PulseAcquireSimulation(spin_system, points, sweep_width, offset=0.0, channel='1H', pulse_phase=0.0, reciever_phase=- 1.5707963267948966)[source]

Simulation class for Pulse-acquire experiment.

Initialise a simulaion object.

Parameters

  • spin_system (SpinSystem) – The spin system to perform the simulation on.

  • points (int) – The number of points sampled.

  • sweep_width (Union[str, float, int]) – The sweep width.

  • offset (Union[str, float, int]) – The transmitter offset.

  • channel (Union[str, Nucleus]) – The nucelus targeted by the channel.

  • pulse_phase (float) – The phase of the 90 degree pulse.

  • reciever_phase (float) –

    The phase of the reciever. Common values are:

    • 0.0 : x

    • np.pi / 2 : y

    • np.pi : -x

    • -np.pi / 2 : -y

fid(lb=None)[source]

Return the FID associated with a simulation.

Parameters

lb (Optional[float]) – Line-broadening factor for exponential window function. Default option (None), will apply an exponential window such that the final point will be shrunk to 1/1000 of its original value.

Return type

Tuple[ndarray, ndarray, str]

Returns

  • timepoints – The timepoints sampled.

  • fid – The FID sampled.

  • labels – Axis label for plotting purposes.

simulate()

Simulate the NMR experiment.

Return type

None

spectrum(zf_factor=1.0, lb=None)[source]

Return the spectrum associated with a simulation.

Parameters

  • zf_factor (float) – The ratio between the number of points in the final spectrum, generated by zero-filling the FID, and the FID itself in each dimension. 1.0 (default) means no zero-filling is applied. Should be >= 1.0.

  • lb (Optional[float]) – Line-broadening factor for exponential window function. Default option (None), will apply an exponential window such that the final point will be shrunk to 1/1000 of its original value.

Return type

Tuple[ndarray, ndarray]

Returns

  • shifts – The chemical shifts sampled.

  • spectrum – The spectrum generated from the FID.

  • labels – Axis label for plotting purposes.