A new general-purpose fully automatic baseline-correction procedure for 1D and 2D NMR data.
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).
Cobas
J Carlos
JC
MESTRELAB RESEARCH, Xosé Pasín, 6-5C, 15706, Santiago de Compostela, Spain. carlos@mestrec.com
Bernstein
Michael A
MA
Martín-Pastor
Manuel
M
Tahoces
Pablo García
PG
D000465:Algorithms; D016477:Artifacts; D002138:Calibration; D003198:Computer Simulation; D019544:Equipment Failure Analysis / Q000379:methods* / Q000592:standards*; D009682:Magnetic Resonance Spectroscopy / Q000379:methods* / Q000592:standards*; D008956:Models, Chemical; D008958:Models, Molecular; D015203:Reproducibility of Results; D012680:Sensitivity and Specificity; D012815:Signal Processing, Computer-Assisted