upgrade to new mddnmr version 2.6

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Vladislav Orekhov

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Jan 31, 2018, 9:47:52 AM1/31/18
to mddnmr
Dear MddNMR users,

We are pleased to announce new mddnmr 2.6.
The main novelty is the introduction of "real dimensions" or dimensions not processed by FT e.g. relaxation pseudo-dimensions. Now, stack of 2D or 3D spectra can be processed by MDD or CS.

Please note, that only MDD co-processes whole set of spectra, which results in superior result comparing to processing each spectrum separately. The CS procedure is equivalent to separate processing of each spectrum. For more details see: Mayzel, M.; Ahlner, A.; Lundström, P.; Orekhov, V. Y. J. Biomol. NMR 2017, 6, 277-12

qMDD, which is an interface for automatic script generation in mddnmr package, does not yet support the real dimensions. Please refer to the manual for the script setup. The NUS schedule, that has to be used includes all ("Fourier" and "non-Fourier") dimensions. In Bruker, this is natural way of acquiring such data. In Varian/Agilent, the user has to make a sampling schedule manually by combining sampling schedules from each of the experiments. Please refer to the mddnmr manual for details of scripts and schedule. Soon, we should be able to provide an example data.

A new parameter, that defines which dimension is "complex" ("Fourier") and which is "real" ("non-Fourier") is called dtype. One can set it by:
setenv dtype rcc  
(e.g. for a series of relaxation 2D HSQCs)
or:
setenv dtype rccc
(e.g. for a series of relaxation 3D HNCOs)

Besides introduction of real dimensions, new mddnmr contains some small bug fixes, so the update is recommended.


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Regards,
Vladislav & Krzysztof

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