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The Strathprints institutional repository is a digital archive of University of Strathclyde research outputs.

Strathprints serves world leading Open Access research by the University of Strathclyde, including research by the Strathclyde Institute of Pharmacy and Biomedical Sciences (SIPBS), where research centres such as the Industrial Biotechnology Innovation Centre (IBioIC), the Cancer Research UK Formulation Unit, SeaBioTech and the Centre for Biophotonics are based.

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Simple data-reduction method for high-resolution LC-MS data in metabolomics

Scheltema, R. A. and Decuypere, S. and Dujardin, J. C. and Watson, D. G. and Jansen, R. C. and Breitling, R. (2009) Simple data-reduction method for high-resolution LC-MS data in metabolomics. Bioanalysis, 1 (9). pp. 1551-1557. ISSN 1757-6180

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Abstract

Metabolomics LC-MS experiments yield large numbers of peaks, few of which can be identified by database matching. Many of the remaining peaks correspond to derivatives of identified peaks (e.g., isotope peaks, adducts, fragments and multiply charged molecules). In this article, we present a data-reduction approach that automatically identifies these derivative peaks. Results: Using data-driven clustering based on chromatographic peak shape correlation and intensity patterns across biological replicates, derivative peaks can be reliably identified. Using a test data set obtained from Leishmania donovani extracts, we achieved a 60% reduction of the number of peaks. After quality control filtering, almost 80% of the peaks could putatively be identified by database matching. Automated peak filtering substantially speeds up the data-interpretation process.