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Related Concept Videos

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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2D NMR: Overview of Homonuclear Correlation Techniques01:16

2D NMR: Overview of Homonuclear Correlation Techniques

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

2D NMR: Overview of Heteronuclear Correlation Techniques

905
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...
905
2D NMR: Heteronuclear Single-Quantum Correlation Spectroscopy (HSQC)01:19

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

1.3K
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...
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NMR Spectrometers: Radiofrequency Pulses and Pulse Sequences01:17

NMR Spectrometers: Radiofrequency Pulses and Pulse Sequences

1.8K
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.
1.8K
¹H NMR: Interpreting Distorted and Overlapping Signals01:02

¹H NMR: Interpreting Distorted and Overlapping Signals

1.3K
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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Updated: May 3, 2026

Measuring Interactions of Globular and Filamentous Proteins by Nuclear Magnetic Resonance Spectroscopy NMR and Microscale Thermophoresis MST
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Simultaneous Phase and Scatter Correction for NMR Datasets.

Bradley Worley1, Robert Powers1

  • 1Department of Chemistry, University of Nebraska-Lincoln, Lincoln, NE 68588-0304.

Chemometrics and Intelligent Laboratory Systems : an International Journal Sponsored by the Chemometrics Society
|February 4, 2014
PubMed
Summary
This summary is machine-generated.

Nuclear magnetic resonance (NMR) spectroscopy is vital for chemometrics. Correcting phase and dilution errors in NMR data improves principal component analysis (PCA) for metabolomics, even with significant initial errors.

Keywords:
MSCNMRPCAPLSPhase-scatter correctionSNV

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Area of Science:

  • Analytical Chemistry
  • Chemometrics
  • Metabolomics

Background:

  • Nuclear magnetic resonance (NMR) spectroscopy provides rich data for analyzing complex mixtures.
  • Chemometric techniques like principal component analysis (PCA) are used for NMR data analysis.
  • Preprocessing NMR data is challenging due to phase offsets and dilution errors.

Purpose of the Study:

  • To investigate the impact of simultaneously correcting phase and dilution errors in NMR datasets.
  • To assess the improvement in data quality for metabolomics analysis using PCA.

Main Methods:

  • Development of a method for simultaneous correction of phase and dilution errors in NMR spectra.
  • Application of the correction method to metabolomics NMR datasets.
  • Analysis of corrected data using principal component analysis (PCA).

Main Results:

  • Simultaneous correction of phase and dilution errors significantly improved data quality.
  • Enhanced cluster quality was observed in PCA scores space after correction.
  • The method proved effective even with substantial initial phase errors in the NMR data.

Conclusions:

  • Simultaneous phase and dilution error correction is crucial for robust NMR data preprocessing in chemometrics.
  • Improved data quality leads to better analytical outcomes in metabolomics studies.
  • This approach enhances the reliability of PCA in analyzing complex NMR datasets.