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An iterative phase correction program for nuclear magnetic resonance (NMR) spectra.

C N Chen1, L S Kan

  • 1Biomedical Engineering and Instrumentation Branch, National Institutes of Health, Bethesda, MD 20892.

Computer Methods and Programs in Biomedicine
|January 1, 1988
PubMed
Summary

This study introduces an iterative algorithm to automatically correct phase errors in Nuclear Magnetic Resonance (NMR) spectroscopy. The method optimizes spectral parameters without prior error knowledge, maximizing the area ratio above and below the spectrum for accurate phasing.

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Area of Science:

  • Analytical Chemistry
  • Spectroscopy
  • Computational Chemistry

Background:

  • Phase errors in Nuclear Magnetic Resonance (NMR) spectroscopy can distort spectral data.
  • Accurate spectral phasing is crucial for reliable data interpretation and quantitative analysis.
  • Manual phase correction can be subjective and time-consuming.

Purpose of the Study:

  • To develop an automated, iterative algorithm for correcting zeroth and first-order phase errors in NMR spectra.
  • To provide a computational tool (FORTRAN program) for implementing the phase correction algorithm.
  • To validate the algorithm's performance through sample runs without requiring prior knowledge of phase errors.

Main Methods:

  • An iterative algorithm was designed to optimize spectral parameters.

Related Experiment Videos

  • The algorithm assumes maximum ratio of spectral area above to below the baseline for correct phasing.
  • A FORTRAN computer program was developed and is provided.
  • Main Results:

    • The iterative algorithm effectively corrects zeroth and first-order phase errors.
    • Two sample runs demonstrated the algorithm's practical application and efficacy.
    • The method does not require a priori knowledge of the phase errors present in the NMR spectra.

    Conclusions:

    • The developed iterative algorithm provides an objective and automated approach to NMR spectral phasing.
    • The FORTRAN program facilitates the implementation of this phase correction technique.
    • This method enhances the accuracy and reliability of NMR spectroscopic data analysis.