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Related Concept Videos

¹H NMR: Interpreting Distorted and Overlapping Signals01:02

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

Two-Dimensional (2D) NMR: Overview

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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....
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Double Resonance Techniques: Overview01:12

Double Resonance Techniques: Overview

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Double resonance techniques in Nuclear Magnetic Resonance (NMR) spectroscopy involve the simultaneous application of two different frequencies or radiofrequency pulses to manipulate and observe two distinct nuclear spins. One important application of double resonance is spin decoupling, which selectively suppresses coupling with one type of nucleus while observing the NMR signal from another nucleus, simplifying the spectrum and enhancing resolution.
Spin decoupling is usually achieved by...
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NMR Spectrometers: Resolution and Error Correction01:14

NMR Spectrometers: Resolution and Error Correction

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When magnetic nuclei in a sample achieve resonance and undergo relaxation, the signal detected in NMR is an approximately exponential free induction decay. Fourier transform of an exponential decay yields a Lorentzian peak in the frequency domain. Lorentzian peaks in an NMR spectrum are defined by their amplitude, full width at half maximum, and position, where the peak width is governed by the spin-spin relaxation time alone. In real experiments, however, the applied magnetic field is rendered...
1.1K
Interpreting ¹H NMR Signal Splitting: The (n + 1) Rule01:10

Interpreting ¹H NMR Signal Splitting: The (n + 1) Rule

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In the AX proton spin system, proton A can sense the two spin states of a coupled proton X, resulting in a doublet NMR signal with two peaks of equal (1:1) intensity. When proton A is coupled to two equivalent protons (AX2 spin system), the spin states of each X can be aligned with or against the external field, creating three possible scenarios. This results in a 1:2:1  triplet signal, where the central peak corresponds to the chemical shift of A and is twice as large or intense as the...
2.7K
¹H NMR: Complex Splitting01:13

¹H NMR: Complex Splitting

1.9K
A proton M that is coupled to a proton X results in doublet signals for M. However, NMR-active nuclei can be simultaneously coupled to more than one nonequivalent nucleus. When M is coupled to a second proton A, such as in styrene oxide, each peak in the doublet is split into another doublet.
Splitting diagrams or splitting tree diagrams are routinely used to depict such complex couplings. While drawing splitting diagrams, the splitting with the larger coupling constant is usually applied...
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Paramagnetic Relaxation Enhancement for Detecting and Characterizing Self-Associations of Intrinsically Disordered Proteins
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Automatic differential analysis of NMR experiments in complex samples.

Laure Margueritte1, Petar Markov2, Lionel Chiron3

  • 1Laboratoire d'Innovation Thérapeutique (LIT) UMR CNRS 7200, LabEx Medalis, Faculté de Pharmacie, Université de Strasbourg, Strasbourg, France.

Magnetic Resonance in Chemistry : MRC
|November 21, 2017
PubMed
Summary
This summary is machine-generated.

This study introduces Plasmodesma, an automated program for processing nuclear magnetic resonance (NMR) data from complex mixtures. It enables efficient analysis of diverse NMR experiments for applications in metabolomics and natural product discovery.

Keywords:
automatic processingmixture analysisrecursive feature eliminationspectral fingerprint

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Area of Science:

  • Analytical Chemistry
  • Spectroscopy
  • Natural Product Chemistry

Background:

  • Liquid-state nuclear magnetic resonance (NMR) is crucial for analyzing complex mixtures of unknown molecules.
  • Applications include metabolomics, natural product identification, and species characterization, often requiring numerous NMR measurements.
  • The increasing volume of NMR data necessitates automated processing and analysis.

Purpose of the Study:

  • To develop an autonomous and unsupervised program for processing large datasets of 1D, 2D, and diffusion-ordered spectroscopy (DOSY) experiments.
  • To facilitate the analysis of NMR data from series of samples acquired under varying conditions.
  • To support the deciphering of complex mixtures, particularly in natural product discovery and metabolomics.

Main Methods:

  • Implementation of a software program, Plasmodesma, for automated NMR data processing.
  • Inclusion of signal processing, peak-picking, and bucketing for 1D and 2D spectra.
  • Utilizing the program for autonomous, unsupervised analysis of diverse NMR experiments.

Main Results:

  • Plasmodesma successfully processed large corpora of NMR data, including 1D, 2D, and DOSY experiments.
  • The program demonstrated capability in automatic detection of small amounts of compounds, such as artemisinin in plant extracts.
  • Generation of spectral fingerprints for identified molecules was achieved automatically.

Conclusions:

  • Plasmodesma is a novel, fully available tool for autonomous processing and analysis of extensive NMR datasets.
  • It is particularly valuable for deciphering complex mixtures in natural product discovery from plant extracts.
  • The program also shows utility in drug discovery and metabolomics studies involving complex samples.