Dataset Information

Using Deep Neural Networks to Reconstruct Non-uniformly Sampled NMR Spectra.

ABSTRACT: Non-uniform and sparse sampling of multi-dimensional NMR spectra has over the last decade become an important tool to allow for fast acquisition of multi-dimensional NMR spectra with high resolution. The success of non-uniform sampling NMR hinge on both the development of algorithms to accurately reconstruct the sparsely sampled spectra and the design of sampling schedules that maximise the information contained in the sampled data. Traditionally, the reconstruction tools and algorithms have aimed at reconstructing the full spectrum and thus 'fill out the missing points' in the time-domain spectrum, although other techniques are based on multi-dimensional decomposition and extraction of multi-dimensional shapes. Also over the last decade, machine learning, deep neural networks, and artificial intelligence have seen new applications in an enormous range of sciences, including analysis of MRI spectra. As a proof-of-principle, it is shown here that simple deep neural networks can be trained to reconstruct sparsely sampled NMR spectra. For the reconstruction of two-dimensional NMR spectra, reconstruction using a deep neural network performs as well, if not better than, the currently and widely used techniques. It is therefore anticipated that deep neural networks provide a very valuable tool for the reconstruction of sparsely sampled NMR spectra in the future to come.

SUBMITTER: Hansen DF

PROVIDER: S-EPMC6859195 | biostudies-literature | 2019 Nov

REPOSITORIES: biostudies-literature

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Publications

Using Deep Neural Networks to Reconstruct Non-uniformly Sampled NMR Spectra.

Hansen D Flemming DF

Journal of biomolecular NMR 20190710 10-11

Non-uniform and sparse sampling of multi-dimensional NMR spectra has over the last decade become an important tool to allow for fast acquisition of multi-dimensional NMR spectra with high resolution. The success of non-uniform sampling NMR hinge on both the development of algorithms to accurately reconstruct the sparsely sampled spectra and the design of sampling schedules that maximise the information contained in the sampled data. Traditionally, the reconstruction tools and algorithms have aim ...[more]

PMID: 31292846

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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.

Dataset Information

Using Deep Neural Networks to Reconstruct Non-uniformly Sampled NMR Spectra.

Publications

Using Deep Neural Networks to Reconstruct Non-uniformly Sampled NMR Spectra.

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