spinguin.core.nmr_isotopes

This module contains a dictionary of NMR isotopes with the following properties:

• Spin quantum number

• Gyromagnetic ratio (gamma) in MHz/T

• Quadrupole moment (Q) in barns

Source: https://www.kherb.io/docs/nmr_table.html

If your isotope is not listed, you can add it by following the format of the existing entries.

TODO: Mahdollista oman isotoopin lisääminen suoraan paketista? TODO: Tarkista kvadrupolimomentit?

gamma(isotope: str, unit: Literal['Hz', 'rad/s'])

Returns the gyromagnetic ratio of the requested isotope.

Parameters:

• isotope (str) – Nucleus symbol (e.g. ‘1H’) used to select the gyromagnetic ratio.

• unit ({'Hz', 'rad/s'}) – Specifies in which unit the gyromagnetic ratio is returned.

Returns:

gamma – Gyromagnetic ratio in the requested units.

Return type:

float

quadrupole_moment(isotope: str)

Returns the quadrupole moments in the units of m^2.

Parameters:

isotope (str) – Nucleus symbol (e.g. ‘1H’) used to select the quadrupole moment.

Returns:

quadrupole_moment – Quadrupole moment in the units of m^2.

Return type:

float

spin(isotope: str) → float

Returns the spin quantum number of the requested isotope.

Parameters:

isotope (str) – Nucleus symbol (e.g. ‘1H’) used to select the spin quantum number.

Returns:

spin – Spin quantum number.

Return type:

float