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MDPI, Metabolites, 4(3), p. 853-866, 2013

DOI: 10.3390/metabo3040853

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A Computational Framework for High-Throughput Isotopic Natural Abundance Correction of Omics-Level Ultra-High Resolution FT-MS Datasets

Journal article published in 2013 by William J. Carreer, Robert M. Flight ORCID, Hunter N. B. Moseley
This paper is made freely available by the publisher.
This paper is made freely available by the publisher.

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Data provided by SHERPA/RoMEO

Abstract

New metabolomics applications of ultra-high resolution and accuracy mass spectrometry can provide thousands of detectable isotopologues, with the number of potentially detectable isotopologues increasing exponentially with the number of stable isotopes used in newer isotope tracing methods like stable isotope-resolved metabolomics (SIRM) experiments. This huge increase in usable data requires software capable of correcting the large number of isotopologue peaks resulting from SIRM experiments in a timely manner. We describe the design of a new algorithm and software system capable of handling these high volumes of data, while including quality control methods for maintaining data quality. We validate this new algorithm against a previous single isotope correction algorithm in a two-step cross-validation. Next, we demonstrate the algorithm and correct for the effects of natural abundance for both (13)C and (15)N isotopes on a set of raw isotopologue intensities of UDP-N-acetyl-D-glucosamine derived from a (13)C/(15)N-tracing experiment. Finally, we demonstrate the algorithm on a full omics-level dataset.