v2022.2.0

[gbouvignies]

What's changed

Add models using temperature coefficients

Chemical shifts are now temperature-dependant. In addition, in
temperature dependant models, such as 2st_eyring, it is now possible
to use temperature coefficient by adding the extension .tc to the
model name, eg 2st_eyring.tc.

When temperature coefficients are used, the following relationship
holds:

DW_AB = DWM_AB * T + DWP_AB

where DWM_AB is the temperature coefficient in ppm/ºC, DWP_AB is the
chemical shift difference between A and B at 0ºC in ppm, and T is the
temperature in Celsius. DWM_AB and DWP_AB are fitted and
temperature-independant.

Correct the simulation module

The simulation module was broken: depending on the values given in the
fake profiles, that are necessary to run the simulation, the
back-calculated R2 values were offset differently. This is now fixed.

The calculated profiles are also available in the Data directory.

Correct incorrect 'kij' calculation

Full Changelog: v2022.1.0...v2022.2.0

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This discussion was created from the release v2022.2.0.