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Bioinformatics Advance Access originally published online on August 7, 2006
Bioinformatics 2006 22(20):2562-2564; doi:10.1093/bioinformatics/btl428
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© The Author 2006. Published by Oxford University Press. All rights reserved. For Permissions, please email: journals.permissions@oxfordjournals.org

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

Qi Zhao 1, Radka Stoyanova 2, Shuyan Du 3, Paul Sajda 3 and Truman R. Brown 1,3,*

1 Hatch Center for MR Research, Department of Radiology, Columbia University New York, NY 10032 USA
2 Department of Radiation Oncology, Fox Chase Cancer Center Philadelphia, PA 19111 USA
3 Department of Biomedical Engineering, Columbia University New York, NY 10027 USA

*To whom correspondence should be addressed.

Summary: 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 non-negative 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.

Availability: HiRes is freely available for research purposes at http://hatch.cpmc.columbia.edu/highresmrs.html

Contact: qz2106{at}columbia.edu

Received on April 10, 2006; revised on June 14, 2006; accepted on August 1, 2006

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