Applications of the Whittaker smoother in NMR spectroscopy

Abstract

This review presents a general survey of the main applications of the Whitttaker Smoother in 1D and 2D NMR spectroscopy, including smoothing, interpolation, solvent suppression and baseline correction. Juan Carlos Cobas Gómez, Ph.D. Dr. Carlos Cobas is co-founder, President of Mestrelab Research and director of the Research and Development department at Mestrelab Research. He was born in Santiago de Compostela, Spain, in 1971. He received his B.Sc. in Chemistry from the University of Santiago de Compostela. After spending a year at the University of Leicester (U.K.) under the supervision of Dr. Paul R. Jenkins, he returned to the University of Santiago, where he obtained a M.Sc. degree in 1995 and a Ph.D. in 2000. At the end of 2004, after 8 years working on the MestReC project, he took the decision to spin off from the Universidad de Santiago de Compostela and launch Mestrelab Research. His research activities cover diverse applications of NMR spectroscopy, from signal processing and analysis algorithms to quantum simulation of NMR data, as well as methodology and applications of automatic structure verification systems by NMR and LC/GC/MS. He currently has a particular focus on the application of machine learning techniques in the fields of spectroscopy and chemoinformatics.