HiRes—a tool for comprehensive assessment and interpretation of metabolomic data

Q. Zhao, R. Stoyanova, S. Du, Paul Sajda, Truman R. Brown

The increasing role of metabolomics in system biology is driving the development of tools for comprehensive analysis of high-resolution NMR spectral datasets. This task is quite challenging since unlike the datasets resulting from other ‘omics’, a substantial preprocessing of the data is needed to allow successful identification of spectral patterns associated with relevant biological variability. HiRes is a unique stand-alone software tool that combines standard NMR spectral processing functionalities with techniques for multi-spectral dataset analysis, such as principal component analysis and nonnegative matrix factorization. In addition, HiRes contains extensive abilities for data cleansing, such as baseline correction, solvent
peak suppression, removal of frequency shifts owing to experimental conditions as well as auxiliary information management. Integration of these components together with multivariate analytical procedures
makes HiRes very capable of addressing the challenges for assessment and interpretation of large metabolomic datasets, greatly simplifying this otherwise lengthy and difficult process and assuring optimal
information retrieval.

Accepted 15 October 2006
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