289. Model-based signal tracking in the quantitative analysis of time series of NMR spectra
Denise Meinhardt, Henning Schröder, Jan Hellwig, Ellen Steimers, Anne Friebel, Torsten Beweries, Mathias Sawall, Erik von Harbou and Klaus Neymeyr; Journal of Magnetic Resonance; (2022); DOI: 10.1016/j.jmr.2022.107212
Hard modeling of NMR spectra by Gauss-Lorentz peak models is an effective way for dimensionality reduction. In this manner high-dimensional measured data are reduced to low-dimensional information as peak centers, amplitudes or peak widths. For time series of spectra these parameters can be assumed to be smooth functions in time. We suggest to model these time-dependent parameter functions by cubic spline functions, which makes a stable quantitative analysis of NMR series possible even for crossing, highly overlapping peaks. Applications are presented for the batch distillation of methanol and diethylamine, and the reaction of acetic anhydride with 2-propanol.