Reconstructing Reliable Powder Patterns from Spikelets (Q)CPMG NMR Spectra: Simplification of UWNMR Crystallography Analysis

Abstract

Spikelets NMR spectra are very popular as they enable the shortening of experimental time and give the possibility to obtain required NMR parameters for nuclei with ultrawide NMR patterns. Unfortunately, these resulted ssNMR spectra cannot be fitted directly in common software. For this reason, we developed UWNMRSpectralShape (USS) software which transforms spikelets NMR patterns into single continuous lines. Subsequently, these reconstructed spectral envelopes of the (Q)CPMG spikelets patterns can be loaded into common NMR software and automatically fitted, independently of experimental settings. This allows the quadrupole and chemical shift parameters to be accurately determined. Moreover, it makes fitting of spikelets NMR spectra exact, fast and straightforward.

A Simple and Versatile Approach for the Low‐Temperature Synthesis of Transition Metal Phosphide Nanoparticles from Metal Chloride Complexes and P(SiMe3)3

“…Line-shape simulation [25] following the procedure described in ref. [26] has been achieved using four ambiguous Gaussian/Lorentzian peaks, which indicate different phosphorus species within the NPs (see Figure 6a and Table S4, Supporting Information), as already indicated by the XAS measurements (see above). The broad static 31 P NMR line shape might be dominated by 31 P Knight-shift distributions due to structural and surface electronic effects in the NPs, as reported recently for NiP 2 NPs.…”

Long-chain mercury carboxylates relevant to saponification in oil and tempera paintings: XRPD and ssNMR complementary study of their crystal structures

“…28 All NMR spectra were processed and fitted using the Top Spin 3.5 pl7 software package. In order to obtain NMR parameters of 199 Hg nuclei in the investigated compounds, the initial spectra were handled using USS software 29 prior to fitting in Top Spin.…”