Fast MinMax energy-based phase correction method for NMR spectra with linear phase distortion.

Area of Science:

• Analytical Chemistry
• Spectroscopy
• Computational Chemistry

Background:

• Nuclear Magnetic Resonance (NMR) spectroscopy is crucial for molecular structure elucidation.
• Phase correction is essential for accurate interpretation of dense NMR spectra.
• Existing methods for linear phase correction have limitations in speed and robustness.

Purpose of the Study:

• To develop a novel, efficient, and robust method for linear phase correction of dense NMR spectra.
• To improve upon the min-max (minimization of maximum errors) approach for phase correction.
• To validate the new method's performance against state-of-the-art algorithms.

Main Methods:

• Proposed a new estimation method for linear phase correction coefficients, extending the min-max approach.
• Applied an energy-based criterion to select discrete Fourier transform (DFT) bins near spectral peaks.
• Utilized two one-parameter optimizations for phase correction coefficient determination.
• Validated using laboratory-recorded and simulated 5,6,10b-triazaacephenanthrylene (TAAP-OEt) NMR data and noise robustness tests.

Main Results:

• The new method demonstrated high precision, speed, and robustness against additive noise.
• Outperformed existing Chen et al. (2002) and Bao et al. (2013) algorithms in accuracy and speed.
• Achieved over 100x speed improvement compared to the Bao method for large datasets (2^16 samples).

Conclusions:

• The proposed phase correction method offers significant advantages in speed and accuracy for dense NMR spectra.
• This advancement is particularly beneficial for analyzing complex heterocyclic compounds like TAAP-OEt.
• The method provides a robust and efficient tool for NMR spectral processing.