A new general-purpose fully automatic baseline-correction procedure for 1D and 2D NMR data

• Published in: Journal of magnetic resonance (1997) Vol. 183; no. 1; pp. 145 - 151
• Main Authors: Carlos Cobas, J., Bernstein, Michael A., Martín-Pastor, Manuel, Tahoces, Pablo García
• Format: Journal Article
• Language: English
• Published: United States Elsevier Inc 01-11-2006
• Subjects: Algorithms; Automatic baseline correction; Calibration; Computer Simulation; Derivative; Equipment Failure Analysis - methods; Equipment Failure Analysis - standards; Magnetic Resonance Spectroscopy - methods; Magnetic Resonance Spectroscopy - standards; Models, Chemical; Models, Molecular; NMR; Penalized least squares; Reproducibility of Results; Sensitivity and Specificity; Signal Processing, Computer-Assisted; Wavelet transform; Whittaker smoother; Automatic baseline correction; Derivative; NMR; Wavelet transform; Penalized least squares; Whittaker smoother
• ISSN: 1090-7807; 1096-0856
• DOI: 10.1016/j.jmr.2006.07.013

A new procedure for automatic baseline correction of NMR data sets is presented. It is based on an improved automatic recognition of signal-free regions that uses a Continuous Wavelet transform derivative calculation, followed by a baseline modelling procedure based on the Whittaker smoother algorithm. The method has been proven to automatically flatten 1D and 2D NMR spectra with large baseline distortions arising from different sources, is tolerant to low signal-to-noise ratio spectra, and to signals of varying widths in a single spectrum. Even though this procedure has so far only been applied to NMR spectra, we believe it to also be applicable to other spectroscopies having relatively narrow peaks (e.g., mass spectrometry), and potentially to those with broad peaks (e.g., near infrared or ultraviolet).