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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 |
| ISSN: | 2052-4463 |
| Publisher: | Nature Publishing Group |
| Volume: | 1 |
| 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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