Baseline correction for NMR spectroscopic metabolomics data analysis

Yuanxin Xi, David M Rocke

Research output: Contribution to journalArticlepeer-review

57 Scopus citations


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 inXWINNMR 3.5, the penalized smoothing method provides more accurate baseline correction for high-signal density metabolomics spectra.

Original languageEnglish (US)
Article number324
JournalBMC Bioinformatics
StatePublished - Jul 29 2008

ASJC Scopus subject areas

  • Medicine(all)
  • Structural Biology
  • Applied Mathematics
  • Biochemistry
  • Molecular Biology
  • Computer Science Applications


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