Analytical ChemistryBioinformaticsPeer-reviewed journal article
SmartPeak automates targeted and quantitative metabolomics data processing
Svetlana KutuzovaiD, Pasquale ColaianniiD, Hannes Luc RöstiD, Timo T. SachsenbergiD, Oliver AlkaiD, Oliver KohlbacheriD, Bo BurlaiD, Federico Tesio TortaiD, Lars C. SchrübbersiD, Mette KristenseniD, Lars Keld NielseniD, Markus J. HerrgårdiD, Douglas McCloskeyiD
Abstract
SmartPeak is an application that encapsulates advanced algorithms to enable fast, accurate, and automated processing of CE-, GC- and LC-MS(/MS) data, and HPLC data for targeted and semi-targeted metabolomics, lipidomics, and fluxomics experiments. HighlightsO_LINovel algorithms for retention time alignment, calibration curve fitting, and peak integration C_LIO_LIEnables reproducibility by reducing operator bias and ensuring high QC/QA C_LIO_LIAutomated pipeline for high throughput targeted and/or quantitative metabolomics, lipidomics, and fluxomics data processing from multiple analytical instruments C_LIO_LIManually curated data set of LC-MS/MS, GC-MS, and HPLC integrated peaks for further algorithm development and benchmarking C_LI
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- top 16%
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