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Related Concept Videos

¹H NMR: Interpreting Distorted and Overlapping Signals01:02

¹H NMR: Interpreting Distorted and Overlapping Signals

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 slanted or...
NMR Spectrometers: Resolution and Error Correction01:14

NMR Spectrometers: Resolution and Error Correction

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...
NMR Spectrometers: Overview01:20

NMR Spectrometers: Overview

NMR spectrometers consist of a strong magnet, a radiofrequency transmitter, and a detector attached to a computer console for recording spectra of samples containing NMR-active nuclei. In first-generation NMR instruments called continuous-wave spectrometers, the resonance frequencies of the nuclei are determined by frequency-sweep or field-sweep methods. The magnetic field strength is fixed and the rf signal is swept in the former, while the radiofrequency signal is fixed and the magnetic field...
NMR Spectroscopy: Spin–Spin Coupling01:08

NMR Spectroscopy: Spin–Spin Coupling

The spin state of an NMR-active nucleus can have a slight effect on its immediate electronic environment. This effect propagates through the intervening bonds and affects the electronic environments of NMR-active nuclei up to three bonds away; occasionally, even farther. This phenomenon is called spin–spin coupling or J-coupling. Coupling interactions are mutual and result in small changes in the absorption frequencies of both nuclei involved. While nuclei of the same element are involved in...
¹H NMR of Conformationally Flexible Molecules: Temporal Resolution00:52

¹H NMR of Conformationally Flexible Molecules: Temporal Resolution

At room temperature, the chair conformer of cyclohexane undergoes rapid ring flipping between two equivalent chair conformers at a rate of approximately 105 times per second. These two chair conformers are in equilibrium. The rapid ring flipping results in the interconversion of the axial proton to an equatorial proton and an equatorial to the axial proton. Such interconversions are too rapid and cannot be detected on the NMR timescale. Hence, the NMR spectrometer cannot distinguish between the...
Double Resonance Techniques: Overview01:12

Double Resonance Techniques: Overview

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 15N Relaxation Experiments for the Investigation of Picosecond to Nanoseconds Structural Dynamics of Proteins
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Optimal control in NMR spectroscopy: numerical implementation in SIMPSON.

Zdenek Tosner1, Thomas Vosegaard, Cindie Kehlet

  • 1Center for Insoluble Protein Structures (inSPIN), Interdisciplinary Nanoscience Center (iNANO), University of Aarhus, Aarhus C, Denmark. tosner@natur.cuni.cz

Journal of Magnetic Resonance (San Diego, Calif. : 1997)
|January 3, 2009
PubMed
Summary
This summary is machine-generated.

We integrated optimal control into the SIMPSON software for designing advanced nuclear magnetic resonance (NMR) experiments. This allows for precise optimization of complex pulse sequences across various NMR applications.

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Area of Science:

  • Physics
  • Chemistry
  • Computer Science

Background:

  • Nuclear Magnetic Resonance (NMR) experiments require precise control over pulse sequences for optimal performance.
  • Existing methods for NMR experiment design can be limited in handling complex pulse sequences and experimental variations.

Purpose of the Study:

  • To implement optimal control within the open-source SIMPSON simulation package for NMR experiment development.
  • To enhance the optimization capabilities for a wide range of NMR applications, including liquid- and solid-state NMR, MRI, and quantum computation.

Main Methods:

  • Integration of optimal control algorithms into the SIMPSON simulation package.
  • Development of computational interfaces for optimizing state-to-state transfer and effective Hamiltonians.
  • Application of the method to representative examples in liquid- and solid-state NMR spectroscopy.

Main Results:

  • Demonstrated efficient optimization of NMR experiments by controlling pulse amplitudes, phases, and offsets for complex pulse sequences.
  • Enabled robust experimental design that accounts for experimental imperfections like field inhomogeneities and parameter variations.
  • Facilitated the design of experiments with specific properties not easily achievable with standard procedures.

Conclusions:

  • The integration of optimal control into SIMPSON provides a powerful tool for advancing NMR experiment design and optimization.
  • This approach significantly enhances the ability to tailor NMR experiments to specific applications and experimental conditions.
  • The developed framework supports a broad spectrum of NMR research, from basic spectroscopy to advanced imaging and quantum computing.