Feature selection and classification of high-resolution NMR spectra in the complex wavelet transform domain

Seoung Bum Kim, Zhou Wang, Soontorn Oraintara, Chivalai Temiyasathit, Yodchanan Wongsawat

Research output: Contribution to journalArticlepeer-review

17 Citations (Scopus)


Successful identification of the important metabolite features in high-resolution nuclear magnetic resonance (NMR) spectra is a crucial task for the discovery of biomarkers that have the potential for early diagnosis of disease and subsequent monitoring of its progression. Although a number of traditional features extraction/selection methods are available, most of them have been conducted in the original frequency domain and disregarded the fact that an NMR spectrum comprises a number of local bumps and peaks with different scales. In the present study a complex wavelet transform that can handle multiscale information efficiently and has an energy shift-insensitive property is proposed as a method to improve feature extraction and classification in NMR spectra. Furthermore, a multiple testing procedure based on a false discovery rate (FDR) was used to identify important metabolite features in the complex wavelet domain. Experimental results with real NMR spectra showed that classification models constructed with the complex wavelet coefficients selected by the FDR-based procedure yield lower rates of misclassification than models constructed with original features and conventional wavelet coefficients.

Original languageEnglish
Pages (from-to)161-168
Number of pages8
JournalChemometrics and Intelligent Laboratory Systems
Issue number2
Publication statusPublished - 2008 Feb 15
Externally publishedYes

Bibliographical note

Funding Information:
We thank the referee for the constructive comments and suggestions, which greatly improved the quality of the paper. We are grateful to Dean P. Jones and Thomas R. Zeigler in the Emory University Medical School for their useful comments. We also thank the nursing and laboratory staff of the Emory General Clinical Research Center for their valuable helps in collecting samples. This work was supported in part by NSF Grant ECS-0528964.


  • Classification tree
  • Complex wavelet transforms
  • False discovery rates
  • Gabor coefficients
  • High-resolution NMR spectra
  • Metabolomics

ASJC Scopus subject areas

  • Software
  • Analytical Chemistry
  • Process Chemistry and Technology
  • Spectroscopy
  • Computer Science Applications


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