pymatgen.analysis.nmr module

class NMRChemicalShiftNotation(sigma_1, sigma_2, sigma_3)[source]

Bases: monty.json.MSONable

Helper class to convert between different chemical shift conventions internally using the Mehring notation. Note that this is different than the default notion adopted by VASP which is the Maryland notation.

Three notations to describe chemical shift tensor (RK Harris; Magn. Reson. Chem. 2008, 46, 582–598; DOI: 10.1002/mrc.2225) are supported.

Parameters:
  • sigma_1 (float) – chemical shift tensor principle component 1
  • sigma_2 (float) – chemical shift tensor principle component 2
  • sigma_3 (float) – chemical shift tensor principle component 3
sigma_11, simga_22, sigma33
principle components in Mehring notation

Authors: Xiaohui Qu

HaeberlenNotation

alias of HaeberlenNotion

class MarylandNotation(sigma_iso, omega, kappa)

Bases: tuple

Create new instance of MarylandNotation(sigma_iso, omega, kappa)

kappa

Alias for field number 2

omega

Alias for field number 1

sigma_iso

Alias for field number 0

class NMRChemicalShiftNotation.MehringNotation(sigma_iso, sigma_11, sigma_22, sigma_33)

Bases: tuple

Create new instance of MehringNotation(sigma_iso, sigma_11, sigma_22, sigma_33)

sigma_11

Alias for field number 1

sigma_22

Alias for field number 2

sigma_33

Alias for field number 3

sigma_iso

Alias for field number 0

NMRChemicalShiftNotation.as_dict()[source]
classmethod NMRChemicalShiftNotation.from_dict(d)[source]
classmethod NMRChemicalShiftNotation.from_maryland_notation(sigma_iso, omega, kappa)[source]
NMRChemicalShiftNotation.haeberlen_values

Returns – the Chemical shift tensor in Haeberlen Notation

NMRChemicalShiftNotation.maryland_values

Returns – the Chemical shift tensor in Maryland Notation

NMRChemicalShiftNotation.mehring_values

Returns – the Chemical shift tensor in Mehring Notation