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Related Concept Videos

NMR Spectrometers: Overview01:20

NMR Spectrometers: Overview

1.0K
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...
1.0K
NMR Spectrometers: Resolution and Error Correction01:14

NMR Spectrometers: Resolution and Error Correction

658
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...
658
¹H NMR: Interpreting Distorted and Overlapping Signals01:02

¹H NMR: Interpreting Distorted and Overlapping Signals

1.0K
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...
1.0K
2D NMR: Overview of Homonuclear Correlation Techniques01:16

2D NMR: Overview of Homonuclear Correlation Techniques

166
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...
166
NMR Spectroscopy: Spin–Spin Coupling01:08

NMR Spectroscopy: Spin–Spin Coupling

1.2K
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...
1.2K
Chemical Shift: Internal References and Solvent Effects01:17

Chemical Shift: Internal References and Solvent Effects

599
In an NMR sample, precise measurement of the absolute absorption frequencies of nuclei is difficult. A standard internal reference compound is added, and the frequency difference between the reference signal and sample signals is measured.
The internal reference compound generally used in NMR spectroscopy is tetramethylsilane (TMS). TMS is preferred because it is chemically inert, soluble in NMR solvents, and easily removable. Also, the highly shielded methyl protons in TMS yield an intense...
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NMR-Based Fragment Screening in a Minimum Sample but Maximum Automation Mode
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OPTO: Automated Optimization for Solid-State NMR Spectroscopy.

Collin G Borcik1,2, Barry DeZonia1,2, Thirupathi Ravula1,2

  • 1Department of Biochemistry, University of Wisconsin-Madison, Madison, Wisconsin 53706, United States.

Journal of the American Chemical Society
|January 15, 2025
PubMed
Summary
This summary is machine-generated.

OPTO software simplifies solid-state NMR (SSNMR) experiments by automating parameter optimization. This enhances data quality and accessibility for researchers studying complex biological and material systems.

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Area of Science:

  • Solid-state Nuclear Magnetic Resonance (SSNMR) spectroscopy
  • Biophysical chemistry
  • Materials science

Background:

  • SSNMR provides unique insights into biological and material systems.
  • Complex multidimensional pulse sequences are crucial for site-resolved measurements in large biomolecules.
  • Obtaining reproducible, high-quality SSNMR data is challenging due to extensive user training and difficult parameter optimization.

Purpose of the Study:

  • To present OPTO, a software operating environment designed to overcome SSNMR challenges.
  • To enhance the performance and accessibility of commonly used SSNMR experiments.
  • To enable reliable optimization of experimental conditions and improve data quality.

Main Methods:

  • Development of OPTO, a software environment with a graphical user interface.
  • Integration of optimization algorithms (simplex, grid searches) for automated parameter tuning.
  • Compatibility with Varian OpenVnmrJ and Bruker Topspin software platforms.
  • Demonstration of automated optimization for shimming, cross-polarization, and other experimental parameters.

Main Results:

  • Achieved a 12 parts per billion line width through automated global search of 21 shimming parameters, improving resolution.
  • Enhanced sensitivity in triple resonance experiments by optimizing 16 parameters for cross-polarization conditions.
  • Demonstrated robustness and reproducibility of results across multiple spectrometers, magnetic field strengths, and magic-angle spinning rates using protein samples.

Conclusions:

  • OPTO software effectively addresses the bottlenecks in SSNMR data acquisition and analysis.
  • The software leverages instrument time and empowers operators to reliably find optimal experimental conditions.
  • OPTO facilitates the generation of high-quality, reproducible SSNMR data, advancing research in biomolecular structure, dynamics, and function.