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

Overview

Journal Metabolites

Publisher MDPI

Date 2014 Jan 10

PMID 24404440

Citations 21

Authors

William J Carreer

Robert M Flight

Hunter N B Moseley

Affiliations

Soon will be listed here.

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.

Citing Articles

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