A simple data post-processing method for axial peaks free 2D PSYCHEDELIC NMR spectra

Homonuclear scalar coupling plays an important role in the elucidation of molecular structure and dynamics. However, complex multiplets due to H-1-H-1 scalar coupling splittings complicate the assignment of peaks in overcrowded spectral regions. Although many methods focusing on disentangling couplings have been proposed in recent years, some defects like intense axial peaks and dispersive components still exist. Herein, a simple data post-processing method based on the interleaved acquisition mode PSYCHEDELIC (Pure Shift Yielded by CHirp Excitation to DELiver Individual Couplings) is designed to acquire absorption-mode 2D J spectrum while eradicating axial peaks. This approach provides a high resolution and pure absorptive spectrum, permitting unambiguous and accurate measurement of scalar coupling constants involving a given proton. (C) 2021 Elsevier Inc. All rights reserved.

Automated summary

Homonuclear scalar coupling is important for molecular structure elucidation, but complex multiplets from H-1-H-1 scalar coupling splittings complicate spectral peak assignment. Despite various methods proposed, issues like axial peaks and dispersive components persist. A new data post-processing method based on PSYCHEDELIC is designed to eradicate axial peaks, providing high resolution and pure absorptive spectra for accurate scalar coupling constant measurement.