2D NMR metabonomic analysis: a novel method for automated peak alignment

• DOI: 10.1093/bioinformatics/btm427
• Publication Date: 2007-09-11T00:13:52Z
• Authors: Ming Zheng; Peng Lu; Yanzhou Liu; Joseph Pease; Jonathan Usuka; Guochun Liao; Gary Peltz
• Keywords: Similarity (geometry); Proton NMR

Abstract Motivation: Comparative metabolic profiling by nuclear magnetic resonance (NMR) is showing increasing promise for identifying inter-individual differences to drug response. Two dimensional (2D) 1H13C NMR can reduce spectral overlap, a common problem of 1D 1H NMR. However, the peak alignment tools spectra are not well suited 2D An automated and statistically robust method aligning peaks required enable comparative metabonomic analysis using Results: A novel statistical was developed align that represent same chemical groups across multiple spectra. The degree local pattern match among in different assessed similarity measure, heuristic algorithm maximizes measure whole spectrum. This used endogenous metabolites liver extracts obtained from four inbred mouse strains study acetaminophen-induced toxicity. validated manual examination top 50 as ranked signal intensity. Manual inspection 1872 39 demonstrated correctly aligned 1810 (96.7%) peaks. Availability: Algorithm available upon request. Contact: [e-mail]