Automatic alignment of individual peaks in large high-resolution spectral data sets

Radka Stoyanova, Andrew W. Nicholls, Jeremy K. Nicholson, John C. Lindon, Truman R. Brown

Research output: Contribution to journalArticlepeer-review

85 Scopus citations


Pattern recognition techniques are effective tools for reducing the information contained in large spectral data sets to a much smaller number of significant features which can then be used to make interpretations about the chemical or biochemical system under study. Often the effectiveness of such approaches is impeded by experimental and instrument induced variations in the position, phase, and line width of the spectral peaks. Although characterizing the cause and magnitude of these fluctuations could be important in its own right (pH-induced NMR chemical shift changes, for example) in general they obscure the process of pattern discovery. One major area of application is the use of large databases of 1H NMR spectra of biofluids such as urine for investigating perturbations in metabolic profiles caused by drugs or disease, a process now termed metabonomics. Frequency shifts of individual peaks are the dominant source of such unwanted variations in this type of data. In this paper, an automatic procedure for aligning the individual peaks in the data set is described and evaluated. The proposed method will be vital for the efficient and automatic analysis of large metabonomic data sets and should also be applicable to other types of data.

Original languageEnglish (US)
Pages (from-to)329-335
Number of pages7
JournalJournal of Magnetic Resonance
Issue number2
StatePublished - Oct 2004
Externally publishedYes


  • Metabonomics
  • Pattern recognition
  • Principal component analysis
  • Spectral correction
  • Spectroscopy

ASJC Scopus subject areas

  • Molecular Biology
  • Physical and Theoretical Chemistry
  • Spectroscopy
  • Radiology Nuclear Medicine and imaging
  • Condensed Matter Physics


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