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Related Concept Videos

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 Spectroscopy: Chemical Shift Overview01:15

NMR Spectroscopy: Chemical Shift Overview

The position of the absorption signal of a sample is reported relative to the position of the signal of tetramethylsilane (TMS), which is added as an internal reference while recording spectra. The difference between the absorption frequencies of the sample and TMS (in Hz) is divided by the spectrometer operating frequency (in MHz) to obtain a dimensionless quantity called the chemical shift. It is reported on the δ (delta) scale and expressed in parts per million.
For instance, the proton...
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...
Chemical Shift: Internal References and Solvent Effects01:17

Chemical Shift: Internal References and Solvent Effects

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

2D NMR: Overview of Heteronuclear Correlation Techniques

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 axis.

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Related Experiment Video

Updated: Jul 3, 2026

Identification and Quantification of Deranged Metabolites in Critically Ill Patients Using NMR-Based Metabolomics
11:02

Identification and Quantification of Deranged Metabolites in Critically Ill Patients Using NMR-Based Metabolomics

Published on: November 29, 2024

Baseline correction for NMR spectroscopic metabolomics data analysis.

Yuanxin Xi1, David M Rocke

  • 1Department of Applied Science, University of California, Davis, One Shields Avenue, Davis, CA 95616, USA. yxi@bcm.edu

BMC Bioinformatics
|July 31, 2008
PubMed
Summary

This study introduces a new statistical baseline correction method for NMR spectra. The technique effectively corrects distortions in both standard and complex metabolomics spectra, offering improved accuracy.

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A Strategy for Sensitive, Large Scale Quantitative Metabolomics
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A Strategy for Sensitive, Large Scale Quantitative Metabolomics

Published on: May 27, 2014

Area of Science:

  • Nuclear Magnetic Resonance (NMR) Spectroscopy
  • Chemometrics
  • Data Processing

Background:

  • Baseline distortions are common artifacts in NMR spectra, complicating analysis.
  • Existing methods may struggle with complex spectral features, particularly in metabolomics.
  • A statistically principled approach is needed for robust baseline correction.

Purpose of the Study:

  • To develop and validate a novel parametric smoothing-based method for NMR spectral baseline correction.
  • To address limitations of existing methods in handling complex and crowded NMR spectra.
  • To provide an automated and accurate baseline correction solution.

Main Methods:

  • A parametric smoothing model utilizing a score function to characterize baseline distortion.
  • Optimization of the baseline curve by maximizing the score function.
  • Automatic parameter determination using Locally Weighted Scatterplot Smoothing (LOWESS) regression for noise variance estimation.

Main Results:

  • The proposed method demonstrated effectiveness on 1D NMR spectra with various baseline distortions.
  • Successful application to both regular 1D NMR and metabolomics spectra, even with over-crowded peaks.
  • Validation of the method's performance across different spectral complexities.

Conclusions:

  • The penalized smoothing method offers superior baseline correction accuracy compared to XWINNMR 3.5 for high-signal density metabolomics spectra.
  • The developed method provides a statistically sound and automated approach to NMR spectral baseline correction.
  • This technique enhances the reliability of NMR data analysis, particularly in metabolomics.