Denoising NMR time-domain signal by singular-value decomposition accelerated by graphics processing units.

We present a post-processing method that decreases the NMR spectrum noise without line shape distortion. As a result the signal-to-noise (S/N) ratio of a spectrum increases. This method is called Cadzow enhancement procedure that is based on the singular-value decomposition of time-domain signal. We also provide software whose execution duration is a few seconds for typical data when it is executed in modern graphic-processing unit. We tested this procedure not only on low sensitive nucleus (29)Si in hybrid materials but also on low gyromagnetic ratio, quadrupole nucleus (87)Sr in reference sample Sr(NO3)2. Improving the spectrum S/N ratio facilitates the determination of T/Q ratio of hybrid materials. It is also applicable to simulated spectrum, resulting shorter simulation duration for powder averaging. An estimation of the number of singular values needed for denoising is also provided.

NMR cogwheel phase cycling determination with web tools: amplitude-modulated z-filter MQMAS sequence.

Our recent method based on the use of web tools (XML and XSLT) for constructing cogwheel phase cycles is extended to the selection of two symmetrical coherence transfer pathways in the case of an amplitude-modulated z-filter MQMAS sequence. For all spins (I=3/2, 5/2, 7/2 and 9/2) and all MQ experiments we compare cogwheel phase cycling with the traditional "nested" phase cycling. The principal difference in the number of phase cycling steps lies in the use of digitizer phase. For nested phase cycling, this number depends on the use of reference receiver phase or digitizer phase, while cogwheel phase cycling does not. As an illustration we consider the case of a+/-3QMAS experiment for spin I=7/2 system applied to cobalt-59 in [Co(NH3)6]Cl3 powder. We also explore the selection of two non-symmetrical coherence transfer pathways in the case of an amplitude-modulated shifted-echo MQMAS sequence.

Determination of NMR cogwheel phase cycle with XML.

The selection of correct coherence transfer pathways is an essential component of an NMR pulse sequence. This article describes a new method based on the use of web tools (eXtensible Markup Language and eXtensible Stylesheet Language Transformation) to generate a cogwheel phase cycle for selecting coherence transfer pathways. We illustrate this method with the three-pulse phase-modulated shifted-echo or split-t(1) MQMAS sequences for triple-quantum spin-3/2 systems. After generalization to the different half-integer quadrupole spins, we use the SIMPSON program to confirm our results. Finally, we apply our method to the case of the z-filter 3QMAS sequence for I=3/2 systems.

Procedures for labeling the high-resolution axis of two-dimensional MQ-MAS NMR spectra of half-integer quadrupole spins.

The increasing development and application of the multiple-quantum MAS NMR for half-integer quadrupole spins has led to various RF pulse sequences for improving the excitation of multiple-quantum coherences and their conversion to single-quantum coherences. As a result, several conventions for labeling the Fl dimension of a 2D MQ-MAS spectrum appear in the literature. The corresponding relations for extracting the isotropic chemical shift, the quadrupole coupling constant, and the asymmetry parameter from experimental data are not always provided. We analyze these various conventions systematically and propose a new one, similar to that introduced by J.-P. Amoureux and C. Fernandez (2000, Solid State NMR 10, 339-343). These various conventions are illustrated with 27Al (I = 5/2) nuclei in aluminum acetylacetonate Al(CH3COCHCOCH3)3. Another experimental problem often met, the aliasing of peaks in the 2D spectrum, is analyzed and illustrated with 27Al (I = 5/2) in NH4Y zeolite and 23Na (I = 3/2) in sodium pyrophosphate Na4P2O7.