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Direct infusion mass spectrometry metabolomics dataset: a benchmark for data processing and quality control

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Item Type:Article
Title:Direct infusion mass spectrometry metabolomics dataset: a benchmark for data processing and quality control
Creators Name:Kirwan, J.A., Weber, R.J.M., Broadhurst, D.I. and Viant, M.R.
Abstract:Direct-infusion mass spectrometry (DIMS) metabolomics is an important approach for characterising molecular responses of organisms to disease, drugs and the environment. Increasingly large-scale metabolomics studies are being conducted, necessitating improvements in both bioanalytical and computational workflows to maintain data quality. This dataset represents a systematic evaluation of the reproducibility of a multi-batch DIMS metabolomics study of cardiac tissue extracts. It comprises of twenty biological samples (cow vs. sheep) that were analysed repeatedly, in 8 batches across 7 days, together with a concurrent set of quality control (QC) samples. Data are presented from each step of the workflow and are available in MetaboLights. The strength of the dataset is that intra- and inter-batch variation can be corrected using QC spectra and the quality of this correction assessed independently using the repeatedly-measured biological samples. Originally designed to test the efficacy of a batch-correction algorithm, it will enable others to evaluate novel data processing algorithms. Furthermore, this dataset serves as a benchmark for DIMS metabolomics, derived using best-practice workflows and rigorous quality assessment.
Keywords:Benchmarking, Mass Spectrometry, Metabolomics, Myocardium, Reproducibility of Results, Tissue Extracts, Animals, Cattle, Sheep
Source:Scientific Data
Publisher:Nature Publishing Group
Page Range:140012
Date:10 June 2014
Official Publication:https://doi.org/10.1038/sdata.2014.12
PubMed:View item in PubMed

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