title: HiRes--a tool for comprehensive assessment and interpretation of metabolomic data.
abstract: 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.
  
  
  BACKGROUND
  HiRes is freely available for research purposes at http://hatch.cpmc.columbia.edu/highresmrs.html
authors.affiliation: Hatch Center for MR Research, Department of Radiology, Columbia University, New York, NY 10032 USA. qz2106@columbia.edu
authors.forename: Qi
authors.initials: Q
authors.lastname: Zhao
authors.forename: Radka
authors.initials: R
authors.lastname: Stoyanova
authors.forename: Shuyan
authors.initials: S
authors.lastname: Du
authors.forename: Paul
authors.initials: P
authors.lastname: Sajda
authors.forename: Truman R
authors.initials: TR
authors.lastname: Brown
mesh_terms: D000465:Algorithms; D003196:Computer Graphics; D003628:Database Management Systems; D030562:Databases, Protein; D020869:Gene Expression Profiling / Q000379:methods; D016247:Information Storage and Retrieval / Q000379:methods; D013058:Mass Spectrometry / Q000379:methods*; D010449:Peptide Mapping / Q000379:methods*; D020543:Proteome / Q000032:analysis / Q000378:metabolism*; D012984:Software; D014584:User-Computer Interface
chemical_list: D020543:Proteome