Baseline correction for NMR spectroscopic metabolomics data analysis
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Updated: Jul 3, 2026

Identification and Quantification of Deranged Metabolites in Critically Ill Patients Using NMR-Based Metabolomics
Published on: November 29, 2024
1Department of Applied Science, University of California, Davis, One Shields Avenue, Davis, CA 95616, USA. yxi@bcm.edu
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.
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