title: Direct infusion mass spectrometry metabolomics dataset: a benchmark for data processing and quality control.
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.
authors.affiliation: School of Biosciences, University of Birmingham , Edgbaston, Birmingham, B15 2TT, UK.
authors.forename: Jennifer A
authors.initials: JA
authors.lastname: Kirwan
authors.affiliation: School of Biosciences, University of Birmingham , Edgbaston, Birmingham, B15 2TT, UK.
authors.forename: Ralf J M
authors.initials: RJ
authors.lastname: Weber
authors.affiliation: Department of Medicine, University of Alberta , Edmonton, AB, Canada T6G 2EI.
authors.forename: David I
authors.initials: DI
authors.lastname: Broadhurst
authors.affiliation: School of Biosciences, University of Birmingham , Edgbaston, Birmingham, B15 2TT, UK ; NERC Biomolecular Analysis Facility - Metabolomics Node (NBAF-B), University of Birmingham , Edgbaston, Birmingham, B15 2TT, UK.
authors.forename: Mark R
authors.initials: MR
authors.lastname: Viant
mesh_terms: D000818:Animals; D019985:Benchmarking; D002417:Cattle; D013058:Mass Spectrometry; D055432:Metabolomics; D009206:Myocardium / Q000737:chemistry*; D015203:Reproducibility of Results; D012756:Sheep; D014020:Tissue Extracts
chemical_list: D014020:Tissue Extracts