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2D NMR: Overview of Homonuclear Correlation Techniques01:16

2D NMR: Overview of Homonuclear Correlation Techniques

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Homonuclear correlation spectroscopy (COSY) is a powerful technique used in Nuclear Magnetic Resonance (NMR) spectroscopy to study the correlations between nuclei of the same type within a molecule. It provides information about scalar couplings between adjacent nuclei, which helps determine connectivity and structural information. There are several COSY variants, each with its unique strengths and experimental parameters.
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Irradiation of a spin-active nucleus causes an increase or decrease in the signal intensity of neighboring nuclei that are not necessarily chemically bonded or involved in J-coupling.  This phenomenon, called the Nuclear Overhauser Enhancement (NOE), results from through-space interactions between the nuclear spins. The NOE effect decreases with increasing internuclear distance and is generally not observed beyond 4 angstroms. In NOE, dipole-dipole interactions between neighboring...
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2D NMR: Homonuclear Correlation Spectroscopy (COSY)01:06

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Homonuclear correlation spectroscopy, or COSY, is a 2-dimensional NMR technique that provides information about coupled protons. Typically, the geminal and vicinal coupling are observed. For example, consider the COSY spectrum of ethyl acetate, where its 1D proton NMR spectrum is plotted along the vertical and horizontal axes with their corresponding chemical shift scale. Three spots on the diagonal corresponding to the three peaks in the 1D proton spectrum are called diagonal peaks. The COSY...
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2D NMR: Heteronuclear Single-Quantum Correlation Spectroscopy (HSQC)01:19

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Heteronuclear single-quantum correlation spectroscopy (HSQC) is a 2D NMR technique that reveals one-bond correlations between hydrogen and a heteronucleus. The HSQC experiment is similar to the heteronuclear correlation experiment (HETCOR) but is more sensitive. In the HSQC spectrum, the proton chemical shift is plotted on the horizontal F2 axis, while the 13C chemical shift is plotted on the vertical F1 axis. The corresponding proton and 13C spectra are also shown. The HSQC contour plot does...
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2D NMR: Overview of Heteronuclear Correlation Techniques01:18

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Heteronuclear correlation spectroscopy is an analytical technique that investigates the coupling between different types of nuclei, often a proton and an X-nucleus, such as carbon-13 or nitrogen-15. This method is commonly used in nuclear magnetic resonance (NMR) spectroscopy to gain insights into complex chemical compounds' structural and compositional aspects. A typical heteronuclear correlation spectrum displays X-nucleus chemical shifts on one axis and a proton spectrum on the other...
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Spin systems where the difference in chemical shifts of the coupled nuclei is greater than ten times J are called first-order spin systems. These nuclei are weakly coupled, and their chemical shifts and coupling constant can generally be estimated from the well-separated signals in the spectrum.
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Non-Uniform Sampling for Quantitative NOESY.

William T P Darling1,2, Sven G Hyberts3, Mate Erdelyi1,2

  • 1Department of Chemistry - BMC, Uppsala University, Uppsala, Sweden.

Magnetic Resonance in Chemistry : MRC
|May 16, 2025
PubMed
Summary
This summary is machine-generated.

Optimized Poisson-gap sampling schemes improve Nuclear Magnetic Resonance (NMR) spectral fidelity for quantitative analysis. Hybrid schemes combining uniform and non-uniform sampling (NUS) offer superior interproton distance accuracy, enhancing NOESY experiments.

Keywords:
NOESYNUSnon‐uniform samplingquantitative NOE

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Area of Science:

  • Nuclear Magnetic Resonance (NMR) spectroscopy
  • Quantitative analysis
  • Biophysical chemistry

Background:

  • Non-uniform sampling (NUS) accelerates NMR data acquisition but raises concerns regarding spectral fidelity, especially for high-dynamic-range experiments like NOESY.
  • Limited quantitative applications of NUS are attributed to potential compromises in spectral accuracy.

Purpose of the Study:

  • To assess optimized Poisson-gap sampling schemes for high-fidelity NMR spectra suitable for quantitation.
  • To evaluate the effectiveness of NUS ranking tools (NUSscore and nus-tool) in identifying optimal sampling strategies.
  • To investigate the performance of hybrid uniform/non-uniform sampling (US-NUS) schemes.

Main Methods:

  • Generated and ranked 25,000 Poisson-gap sampling schemes using NUSscore.
  • Compared selected Poisson-gap schemes, random-shuffle schemes, and US-NUS hybrids with 50% sampling coverage.
  • Evaluated spectral fidelity based on interproton distance accuracy against uniformly sampled reference spectra.

Main Results:

  • NUSscore strongly correlated with spectral fidelity.
  • Poisson-gap schemes outperformed random-shuffle schemes.
  • US-NUS hybrid schemes demonstrated superior interproton distance conservation compared to traditional Poisson-gap schemes.
  • NUS ranking tools like nus-tool (peak-to-sidelobe ratio, relative sensitivity) showed limited correlation with spectral fidelity.

Conclusions:

  • Optimized Poisson-gap sampling, particularly US-NUS hybrids, can achieve high spectral fidelity for quantitative NMR.
  • NUSscore is a reliable metric for selecting effective sampling schemes.
  • US-NUS hybrid schemes present a promising approach for quantitative NOESY analysis with reduced seed dependence.