Methodology article

Baseline Correction for NMR Spectroscopic Metabolomics Data Analysis

Yuanxin Xi¹ and David M Rocke^1,2

¹Department of Applied Science, University of California, Davis, One Shields Avenue, Davis, CA 95616, USA

²Division of Biostatistics, School of Medicine, University of California, Davis, One Shields Avenue, Davis, CA 95616, USA

author email corresponding author email

BMC Bioinformatics 2008, 9:324doi:10.1186/1471-2105-9-324

Published:	29 July 2008

Abstract

Background

We propose a statistically principled baseline correction method, derived from a parametric smoothing model. It uses a score function to describe the key features of baseline distortion and constructs an optimal baseline curve to maximize it. The parameters are determined automatically by using LOWESS (locally weighted scatterplot smoothing) regression to estimate the noise variance.

Results

We tested this method on 1D NMR spectra with different forms of baseline distortions, and demonstrated that it is effective for both regular 1D NMR spectra and metabolomics spectra with over-crowded peaks.

Conclusion

Compared with the automatic baseline correction function in XWINNMR 3.5, the penalized smoothing method provides more accurate baseline correction for high-signal density metabolomics spectra.