Journal
ANALYTICA CHIMICA ACTA
Volume 663, Issue 1, Pages 98-104Publisher
ELSEVIER SCIENCE BV
DOI: 10.1016/j.aca.2010.01.038
Keywords
Metabolic profiling; Biomarker discovery; Trend analysis; Autocorrelation; Gut fermentation; Polyphenols
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A new strategy for biomarker discovery is presented that uses time-series metabolomics data. Data sets from samples analysed at different time points after an intervention are searched for compounds that show a meaningful trend following the intervention. Obviously, this requires new data-analytical tools to distinguish such compounds from those showing only random variation. Two univariate methods, autocorrelation and curve-fitting, are used either as stand-alone methods or in combination to discover unknown metabolites in data sets originating from target-compound analysis. Both techniques reduce the long list of detected compounds in the kinetic sample set to include only those having a pre-defined interesting time profile. Thus, new metabolites may be discovered within data structures that are usually only used for target-compound analysis. The new strategy is tested on a sample set obtained from a gut fermentation study of a polyphenol-rich diet. For this study, the initial list of over 9000 potentially interesting features was reduced to less than 150, thus significantly reducing the expensive and time-consuming manual examination. (C) 2010 Elsevier B.V. All rights reserved
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