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Related Concept Videos

NMR Spectrometers: Overview01:20

NMR Spectrometers: Overview

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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...
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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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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...
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NMR Spectrometers: Radiofrequency Pulses and Pulse Sequences01:17

NMR Spectrometers: Radiofrequency Pulses and Pulse Sequences

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A pulse is a short burst of radio waves distributed over a range of frequencies that simultaneously excites all the nuclei in the sample. Upon passing a radio frequency pulse along the x-axis, the nuclei absorb energy corresponding to their Larmor frequencies and achieve resonance. This shifts the net magnetization vector from the z-axis toward the transverse plane. This angle of rotation of the magnetization vector, or the flip angle, is proportional to the duration and intensity of the pulse.
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NMR Spectroscopy of Aromatic Compounds01:14

NMR Spectroscopy of Aromatic Compounds

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Aromatic compounds can be identified or analyzed using proton NMR and carbon‐13 NMR. Typically, aromatic hydrogens or hydrogens directly bonded to the aromatic rings are strongly deshielded by the aromatic ring current. Therefore, they absorb in the range of 6.5–8.0 ppm in proton NMR spectra. For instance, aromatic hydrogens directly bonded to the benzene ring absorb at 7.3 ppm. However, aromatic hydrogens of larger rings absorb farther upfield or downfield than the ideal range.
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¹H NMR Signal Integration: Overview00:58

¹H NMR Signal Integration: Overview

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The intensity of a signal, which can be represented by the area under the peak, depends on the number of protons contributing to that signal. The area under each peak is shown as a vertical line called an integral, with the integral value listed under it, as seen in the proton NMR spectrum of benzyl acetate. Each integral value is divided by the smallest integral value to obtain the ratio of the number of protons producing each signal. The ratio reveals the relative number of protons and not...
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Updated: Mar 8, 2026

Line Shape Analysis of Dynamic NMR Spectra for Characterizing Coordination Sphere Rearrangements at a Chiral Rhenium Polyhydride Complex
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INFOS: spectrum fitting software for NMR analysis.

Albert A Smith1

  • 1Physical Chemistry, ETH Zürich, Vladimir-Prelog-Weg 2, 8093, Zurich, Switzerland. alsi@nmr.phys.chem.ethz.ch.

Journal of Biomolecular NMR
|February 5, 2017
PubMed
Summary
This summary is machine-generated.

This study introduces MATLAB software for Nuclear Magnetic Resonance (NMR) spectra fitting. It uses experimental parameters for accurate frequency-domain fitting, improving upon standard methods and offering a time-efficient algorithm.

Keywords:
Data analysisMulti-dimensional NMRQuantitative NMRSpectrum fitting

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Area of Science:

  • Analytical Chemistry
  • Spectroscopy
  • Computational Chemistry

Background:

  • Nuclear Magnetic Resonance (NMR) spectroscopy is a powerful tool for molecular structure determination.
  • Accurate fitting of NMR spectra is crucial for extracting quantitative information.
  • Existing spectral fitting methods often rely on simplified lineshapes, limiting accuracy.

Purpose of the Study:

  • To present novel software for NMR spectra fitting in MATLAB.
  • To develop a time-efficient algorithm for spectral analysis.
  • To enhance the accuracy of NMR spectral fitting through advanced methods.

Main Methods:

  • Frequency-domain fitting of NMR spectra using Fourier transformed lineshapes derived from experimental parameters.
  • Development of a time-efficient algorithm for spectral calculation and fitting.
  • Iterative peak picking, fitting, and refinement, including adding/removing peaks.
  • Monte-Carlo approach for estimating errors on fitting parameters.

Main Results:

  • The software provides more accurate spectral fits compared to traditional Lorentzian or Gaussian methods.
  • A highly time-efficient algorithm for spectral fitting has been successfully developed.
  • The software incorporates automated peak picking and refinement for improved overall fit.
  • Error estimation on fitting parameters is reliably performed using a Monte-Carlo approach.

Conclusions:

  • The developed MATLAB software offers a flexible and accurate solution for NMR spectra fitting.
  • The frequency-domain approach using experimental parameters enhances fitting precision.
  • The software's efficiency and automation make it suitable for diverse NMR applications with minimal user input.