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bioRxiv · 10.1101/2020.07.14.202002

SmartPeak automates targeted and quantitative metabolomics data processing

Kutuzova, S.·Colaianni, P.·Rost, H.·Sachsenberg, T.·Alka, O.·Kohlbacher, O.·Burla, B.·Torta, F.·Schrubbers, L.·Kristensen, M.·Nielsen, L. K.·Herrgard, M.·McCloskey, D.
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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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Kutuzova, S., Colaianni, P., Rost, H., Sachsenberg, T., Alka, O., Kohlbacher, O., Burla, B., Torta, F., Schrubbers, L., Kristensen, M., Nielsen, L. K., Herrgard, M., McCloskey, D.. 2020-07-15. SmartPeak automates targeted and quantitative metabolomics data processing. https://doi.org/10.1101/2020.07.14.202002

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