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Related Concept Videos

Two-Dimensional (2D) NMR: Overview01:12

Two-Dimensional (2D) NMR: Overview

1.7K
The 1D NMR spectrum of large and complex molecules like natural products has complicated splitting patterns and overlapping signals, which can be easily interpreted using 2-dimensional (2D) NMR. Unlike 1D NMR, 2D NMR has two frequency axes that provide the coupling information between the nucleus A and nucleus B in a molecule. The process from which 2D spectra are obtained has four steps.
The first step is the preparation period, during which nucleus A is excited with a radiofrequency pulse....
1.7K
¹H NMR: Interpreting Distorted and Overlapping Signals01:02

¹H NMR: Interpreting Distorted and Overlapping Signals

1.7K
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.
As Δν decreases and the signals move closer, the doublets appear increasingly distorted. The intensities of the inner lines increase at the cost of those of the outer lines as the signals are...
1.7K
2D NMR: Heteronuclear Single-Quantum Correlation Spectroscopy (HSQC)01:19

2D NMR: Heteronuclear Single-Quantum Correlation Spectroscopy (HSQC)

1.6K
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...
1.6K
2D NMR: Overview of Homonuclear Correlation Techniques01:16

2D NMR: Overview of Homonuclear Correlation Techniques

771
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.
COSY90 is the standard two-dimensional (2D) COSY experiment that...
771
2D NMR: Homonuclear Correlation Spectroscopy (COSY)01:06

2D NMR: Homonuclear Correlation Spectroscopy (COSY)

2.1K
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...
2.1K
2D NMR: Overview of Heteronuclear Correlation Techniques01:18

2D NMR: Overview of Heteronuclear Correlation Techniques

881
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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Line Shape Analysis of Dynamic NMR Spectra for Characterizing Coordination Sphere Rearrangements at a Chiral Rhenium Polyhydride Complex
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Two-Dimensional NMR Lineshape Analysis.

Christopher A Waudby1, Andres Ramos1, Lisa D Cabrita1

  • 1Institute of Structural and Molecular Biology, University College London and Birkbeck College, London WC1E 6BT, UK.

Scientific Reports
|April 26, 2016
PubMed
Summary
This summary is machine-generated.

Nuclear Magnetic Resonance (NMR) titration experiments provide valuable biomolecular interaction data. A new method, TITAN (TITration ANalysis), uses quantum mechanical simulations to overcome peak overlap and improve accuracy for complex systems.

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Area of Science:

  • Biochemistry
  • Structural Biology
  • Computational Chemistry

Background:

  • Nuclear Magnetic Resonance (NMR) titration experiments are crucial for studying biomolecular interactions, yielding insights into structure, mechanism, thermodynamics, and kinetics.
  • Quantitative analysis of NMR resonance lineshapes is key, but often hindered by peak overlap in complex systems.
  • Existing methods may introduce systematic errors when analyzing two-dimensional (2D) NMR data with one-dimensional (1D) frameworks.

Purpose of the Study:

  • To develop a more accurate and convenient method for analyzing NMR titration data from complex biomolecular systems.
  • To address limitations posed by peak overlap and potential systematic errors in current analytical approaches.
  • To provide a robust tool for extracting detailed information on biomolecular interactions.

Main Methods:

  • Introduction of a novel method based on direct quantum mechanical simulation and fitting of entire 2D NMR experiments.
  • Implementation of this method into a new software tool named TITAN (TITration ANalysis).
  • Validation of the approach using diverse protein-protein and protein-ligand interaction studies.

Main Results:

  • The TITAN software enables accurate analysis of 2D NMR titration data, effectively managing peak overlap.
  • The quantum mechanical simulation approach provides a more robust framework compared to traditional methods.
  • Demonstrated successful application across various biomolecular interaction types.

Conclusions:

  • The TITAN software offers a significant advancement for analyzing NMR titration data, enhancing accuracy and convenience.
  • This method is particularly beneficial for studying complex, multi-step, or multi-component biomolecular interactions.
  • The approach is expected to broaden the scope and reliability of NMR-based biomolecular interaction studies.