55. Multi-objective optimization for an automated and simultaneous phase and baseline correction of NMR spectral data
Mathias Sawall, Erik von Harbou, Annekathrin Moog, Richard Behrens, Henning Schröder, Joël Simoneau, Ellen Steimers, Klaus Neymeyr, Journal of Magnetic Resonance, (2018) DOI: 10.1016/j.jmr.2018.02.012
A new method is suggested that applies the phase and the baseline corrections simultaneously in an automated form without manual input, which distinguishes this work from other approaches. The underlying multi-objective optimization or Pareto optimization provides improved results compared to consecutively applied correction steps. The optimization process uses an objective function which applies strong penalty constraints and weaker regularization conditions. The new method includes an approach for the detection of zero baseline regions. The baseline correction uses a modified Whittaker smoother. The functionality of the new method is demonstrated for experimental NMR spectra. The results are verified against gravimetric data. The method is compared to alternative preprocessing tools. Additionally, the simultaneous correction method is compared to a consecutive application of the two correction steps.