Enhancing metabolomic data analysis with Progressive Consensus Alignment of NMR Spectra (PCANS)

Background: Nuclear magnetic resonance spectroscopy is one of the primary tools in metabolomics analyses, where it is used to track and quantify changes in metabolite concentrations or profiles in response to perturbation through disease, toxicants or drugs. The spectra generated through such analyses are typically confounded by noise of various types, obscuring the signals and hindering downstream statistical analysis. Such issues are becoming increasingly significant as greater numbers of large-scale systems or longitudinal studies are being performed, in which many spectra from different conditions need to be compared simultaneously. Results: We describe a novel approach, termed Progressive Consensus Alignment of Nmr Spectra (PCANS), for the alignment of NMR spectra. Through the progressive integration of many pairwise comparisons, this approach generates a single consensus spectrum as an output that is then used to adjust the chemical shift positions of the peaks from the original...

• Type: Journal
• Year: 2010
• Where: BMCBI
• Authors: Jennifer M. Staab, Thomas M. O'Connell, Shawn M. Gomez
• Keywords: BMCBI 2010, Chemical Shift, NMR Spectra, Nuclear Magnetic Resonance Spectroscopy