nmr_sims.experiments.hsqc

Module for simulating HSQC experiments.

Pulse Sequence:

../../../_images/hsqc.png

The result of this pulse sequence is a pair of amplitude-modulated FIDs.

class nmr_sims.experiments.hsqc.HSQCSimulation(spin_system, points, sweep_widths, offsets, channels, tau, decouple_f2=True)[source]

Initialise an instance of the class.

Parameters

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

  • points (Tuple[int, int]) – The number of points sampled in each dimension.

  • sweep_widths (Tuple[Union[str, float, int], Union[str, float, int]]) – The sweep widths in each dimension.

  • offsets (Tuple[Union[str, float, int], Union[str, float, int]]) – The transmitter offsets for each channel

  • channels (Tuple[Union[str, Nucleus], Union[str, Nucleus]]) – The nucelus targeted with each channel.

fid(lb=None)[source]

Return the FID associated with a simulation.

Parameters

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

Return type

Tuple[Tuple[ndarray, ndarray], ndarray, Tuple[str, str]]

Returns

  • timepoints – The timepoints sampled.

  • fid – The FID sampled.

  • labels – Axis labels for plotting purposes.

simulate()

Simulate the NMR experiment.

Return type

None

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

Return the spectrum associated with a simulation.

Parameters

  • zf_factor (Tuple[float, 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, 1.0] (default) means no zero-filling is applied. Each value should be >= 1.0.

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

Return type

Tuple[Tuple[ndarray, ndarray], ndarray, Tuple[float, float]]

Returns

  • shifts – The chemical shifts sampled.

  • spectrum – The spectrum generated from the FID.

  • labels – Axis labels for plotting purposes.