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##### General Discussion / Re: Zero Field NMR

« Last post by**janicke**on

*November 07, 2016, 10:35:13 PM*»

Thanks a ton. I will check it out.

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Thanks a ton. I will check it out.

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sorry for the slow reply -- this has slipped between the cracks somehow. Yes, Spinach returns the optimal waveform. If you would like to run a gate optimisation, specify multiple initial states and multiple destination states as cell arrays.

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It is possible, and examples that we did in collaboration with Dima Budker's group are already in the example set. See examples/nmr_zerofield folder.

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I'm am super new to very low field/zero field NMR. I would like to be able to take NMR measurements from high fields and calculate zero field spectrum. Is this possible with SPINACH?

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The paper

J. Rantaharju and J. Vaara,*Liquid-state paramagnetic relaxation from first principles*, Physical Review A** 94**, 043413:1-10 (2016). [https://doi.org/10.1103/PhysRevA.94.043413]

uses SpinDynamica as a platform for the spin dynamics simulations.

J. Rantaharju and J. Vaara,

uses SpinDynamica as a platform for the spin dynamics simulations.

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Dear all,

In our paper:

"Transverse interference peaks in chirp FT-EPR correlated three-pulse ESEEM spectra", Stephan Pribitzer, Takuya F. Segawa, Andrin Doll, Gunnar Jeschke, Journal of Magnetic Resonance, Volume 272, November 2016, Pages 37–45

we have used SpinDynamica to calculate the spin dynamics of an electron/nuclear spin system under a chirp pulse.

http://authors.elsevier.com/a/1Tm253u0yj7tot

In our paper:

"Transverse interference peaks in chirp FT-EPR correlated three-pulse ESEEM spectra", Stephan Pribitzer, Takuya F. Segawa, Andrin Doll, Gunnar Jeschke, Journal of Magnetic Resonance, Volume 272, November 2016, Pages 37–45

we have used SpinDynamica to calculate the spin dynamics of an electron/nuclear spin system under a chirp pulse.

http://authors.elsevier.com/a/1Tm253u0yj7tot

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Thanks Stuart,

bug report noted. I'm on the case.

malcolm

bug report noted. I'm on the case.

malcolm

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Thank you Prof. Kuprov for the reply. I have a unitary matrix which I need to implement using NMR in an optimized manner. For example in current version of SPINACH, in example section, optimal_control, state_transfer_grape_hcf() function transfer the z-magnetization from proton to fluorine i.e. state changes from I_1z to I_3z. Correspond to this operation there is a unitary matrix. So while executing state_transfer_grape_hcf() the optimization is effectively reproducing the same unitary. And I am expecting that we can implement the optimization results to Bruker spectrometer (I am still trying to find the that how optimization results can be converted to a shape file to be used by spectrometer).

Now query is: Is it possible that I supply the unitary and other system parameters (e.g. required by sys, inter ... etc) and SPINACH can give me the optimized shape pulse? Or alternatively, I have to specify the Initial state and Desired target state ( I mean there is no option for specifying unitary...!)?

Amandeep

Now query is: Is it possible that I supply the unitary and other system parameters (e.g. required by sys, inter ... etc) and SPINACH can give me the optimized shape pulse? Or alternatively, I have to specify the Initial state and Desired target state ( I mean there is no option for specifying unitary...!)?

Amandeep

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OK, tracked it down to a stray rotation sign convention. The patch is below -- unzip and put into the corresponding kernel directories, overwirting the pre-existing files. Rotations are now all syncronised to Brink and Satchler - Equation 2.13 and the preceding paragraph. Note that "rotation around Y" means that Z axis is tilting towards X, hence the the different sign pattern in the middle rotation matrix in euler2dcm(). The attached test file is now passed successfully, as well as all the other tests that we typically run for release.

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Investigating...

The most likely answer is that the lectures are wrong -- rotations in Spinach kernel are extensively tested against a dozen different calculation types.

The most likely answer is that the lectures are wrong -- rotations in Spinach kernel are extensively tested against a dozen different calculation types.