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A simple approach for reconstruction of non-uniformly sampled pseudo-3D NMR data for accurate measurement of spin relaxation parameters.

ABSTRACT: We explain how to conduct a pseudo-3D relaxation series NUS measurement so that it can be reconstructed by existing 3D NUS reconstruction methods to give accurate relaxation values. We demonstrate using reconstruction algorithms IST and SMILE that this 3D approach allows lower sampling densities than for independent 2D reconstructions. This is in keeping with the common finding that higher dimensionality increases signal sparsity, enabling lower sampling density. The approach treats the relaxation series as ordinary 3D time-domain data whose imaginary part in the pseudo-dimension is zero, and applies any suitably linear 3D NUS reconstruction method accordingly. Best results on measured and simulated data were achieved using acquisitions with 9 to 12 planes and exponential spacing in the pseudo-dimension out to ~ 2 times the inverse decay time. Given these criteria, in typical cases where 2D reconstructions require 50% sampling, the new 3D approach generates spectra reliably at sampling densities of 25%.

SUBMITTER: East KW

PROVIDER: S-EPMC8686007 | biostudies-literature | 2021 Jul

REPOSITORIES: biostudies-literature

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A simple approach for reconstruction of non-uniformly sampled pseudo-3D NMR data for accurate measurement of spin relaxation parameters.

East Kyle W KW Delaglio Frank F Lisi George P GP

Journal of biomolecular NMR 20210507 6-7

We explain how to conduct a pseudo-3D relaxation series NUS measurement so that it can be reconstructed by existing 3D NUS reconstruction methods to give accurate relaxation values. We demonstrate using reconstruction algorithms IST and SMILE that this 3D approach allows lower sampling densities than for independent 2D reconstructions. This is in keeping with the common finding that higher dimensionality increases signal sparsity, enabling lower sampling density. The approach treats the relaxati ...[more]

PMID: 33961178

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Project description:It is well established that non-uniform sampling (NUS) allows acquisition of multi-dimensional NMR spectra at a resolution that cannot be obtained with traditional uniform acquisition through the indirect dimensions. However, the impact of NUS on the signal-to-noise ratio (SNR) and sensitivity are less well documented. SNR and sensitivity are essential aspects of NMR experiments as they define the quality and extent of data that can be obtained. This is particularly important for spectroscopy with low concentration samples of biological macromolecules. There are different ways of defining the SNR depending on how to measure the noise, and the distinction between SNR and sensitivity is often not clear. While there are defined procedures for measuring sensitivity with high concentration NMR standards, such as sucrose, there is no clear or generally accepted definition of sensitivity when comparing different acquisition and processing methods for spectra of biological macromolecules with many weak signals close to the level of noise. Here we propose tools for estimating the SNR and sensitivity of NUS spectra with respect to sampling schedule and reconstruction method. We compare uniformly acquired spectra with NUS spectra obtained in the same total measuring time. The time saving obtained when only 1/k of the Nyquist grid points are sampled is used to measure k-fold more scans per increment. We show that judiciously chosen NUS schedules together with suitable reconstruction methods can yield a significant increase of the SNR within the same total measurement time. Furthermore, we propose to define the sensitivity as the probability to detect weak peaks and show that time-equivalent NUS can considerably increase this detection sensitivity. The sensitivity gain increases with the number of NUS indirect dimensions. Thus, well-chosen NUS schedules and reconstruction methods can significantly increase the information content of multidimensional NMR spectra of challenging biological macromolecules.

Project description:Clays, hydrous aluminous phyllosilicates, have a significant impact on the interpretation of physical measurements and properties of porous media. In particular, the presence of paramagnetic and/or ferromagnetic ions like iron, nickel, and magnesium in clays can complicate the analysis of nuclear magnetic resonance (NMR) data for porous media characterization. This is due to the internal magnetic field gradient induced by the clay minerals. In this study, we aim to investigate the impact of clay content on spin-spin relaxation time (T 2), which is strongly influenced by the pore surface chemistry. Seven rock core plugs, characterized with variable clay content, were used for this purpose. The clay mineralogy and volume were determined by means of quantitative evaluation of minerals by scanning electron microscopy (QEMSCAN). The T 2 relaxation time was measured using a Carr-Purcell-Meiboom-Gill (CPMG) sequence with variable echo spacing (T E). The maximum percentage difference in dominant T 2 values (MRDT 2) between shortest and longest echo spacing was subsequently correlated with clay content obtained from QEMSCAN. Our results show that the reduction in T 2 distribution with increasing echo time T E is more significant in samples characterized by higher clay contents. The MRDT 2 was found to be strongly correlated with clay content. An analytical equation is presented expressing MRDT 2 as a function of clay content providing a quick and non-destructive approach for clay content estimation. Moreover, the MRDT 2-clay content relationship showed a nonlinear behavior: MRDT 2 increases drastically as the clay content increases up to 15%, beyond which the rate of MRDT 2 change with clay content diminishes. This behavior could be attributed to the clay distribution. At higher clay contents (above 15%), it is more likely for clay to form clusters (structural clays), which will not significantly increase the clay surface in contact with the pore fluid. Further, experimental data suggests that ignoring the impact of clay on internal magnetic gradients and T 2 signal may result in considerable underestimation of the actual pore size distribution.

Dataset Information

A simple approach for reconstruction of non-uniformly sampled pseudo-3D NMR data for accurate measurement of spin relaxation parameters.

Publications

A simple approach for reconstruction of non-uniformly sampled pseudo-3D NMR data for accurate measurement of spin relaxation parameters.

Similar Datasets

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