Application of a new method for simultaneous phase and baseline correction of NMR signals (SINC)

Abstract

Recently, we presented a new approach for simultaneous phase and baseline correction of nuclear magnetic resonance (NMR) signals (SINC) that is based on multiobjective optimization. The algorithm can automatically correct large sets of NMR spectra, which are commonly acquired when reactions and processes are monitored with NMR spectroscopy. The aim of the algorithm is to provide spectra that can be evaluated quantitatively, for example, to calculate the composition of a mixture or the extent of reaction. In this work, the SINC algorithm is tested in three different studies. In an in-house comparison study, spectra of different mixtures were corrected both with the SINC method and manually by different experienced users. The study shows that the results of the different users vary significantly and that their average uncertainty of the composition measurement is larger than the uncertainty obtained when the spectra are corrected with the SINC method. By means of a dilution study, we demonstrate that the SINC method is also applicable for the correction of spectra with low signal-to-noise ratio. Furthermore, a large set of NMR spectra that was acquired to follow a reaction was corrected with the SINC method. Even in this system, where the areas of the peaks and their chemical shifts changed during the course of reaction, the SINC method corrected the spectra robustly. The results show that this method is especially suited to correct large sets of NMR spectra and it is thus an important contribution for the automation of the evaluation of NMR spectra.

Polarization transfer methods for quantitative analysis of flowing mixtures with benchtop 13C NMR spectroscopy

“…All spectra were postprocessed with the automatic baseline and phase correction tool SINC 46,47 . The determination of the SNR as well as the integration of the peaks for the quantitative analysis were performed in MestRenova.…”

“…All spectra were postprocessed with the automatic baseline and phase correction tool SINC. 46,47 The determination of the SNR as well as the integration of the peaks for the quantitative analysis were performed in MestRenova. The overlapping peaks in the 1 H NMR spectrum in System 2 were analyzed with the Global Spectral Deconvolution (GSD) tool included in MestRenova.…”

Applications of Solution NMR Spectroscopy in Quality Assessment and Authentication of Bovine Milk

“…Nowadays, spectral processing methods are applied automatically to minimize the influence of the operator on the results and simplify the processing of large sets of NMR spectra [81]. A plethora of software packages are available for spectral processing and further data analysis.…”