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Quality assessment software tools | Mass spectrometry-based untargeted metabolomics

Metabolomics experiments often comprise large numbers of biological samples resulting in huge amounts of data. This data needs to be inspected for plausibility before data evaluation to detect putative sources of error e.g. retention time or mass accuracy shifts. Especially in liquid chromatography-high resolution mass spectrometry (LC-HRMS) based metabolomics research, proper quality control checks (e.g. for precision, signal drifts or offsets) are crucial prerequisites to achieve reliable and comparable results within and across experimental measurement sequences. Software tools can support this process.

Source text:
(Simader et al., 2015) QCScreen: a software tool for data quality control in LC-HRMS based metabolomics. Mol Biosyst.

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