Picture of athlete cycling

Open Access research with a real impact on health...

The Strathprints institutional repository is a digital archive of University of Strathclyde's Open Access research outputs. Strathprints provides access to thousands of Open Access research papers by Strathclyde researchers, including by researchers from the Physical Activity for Health Group based within the School of Psychological Sciences & Health. Research here seeks to better understand how and why physical activity improves health, gain a better understanding of the amount, intensity, and type of physical activity needed for health benefits, and evaluate the effect of interventions to promote physical activity.

Explore open research content by Physical Activity for Health...

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

Full text not available in this repository. Request a copy from the Strathclyde author

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.