SmartPeak Automates Targeted and Quantitative Metabolomics Data Processing

Svetlana Kutuzova, Pasquale Domenico Colaianni, Hannes Röst, Timo Sachsenberg, Oliver Alka, Oliver Kohlbacher, Bo Burla, Federico Torta, Lars Schrübbers, Mette Kristensen, Lars Nielsen, Markus J Herrgård, Douglas McCloskey*

*Corresponding author for this work

Research output: Contribution to journalJournal articleResearchpeer-review

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Abstract

Technological advances in high-resolution mass spectrometry (MS) vastly increased the number of samples that can be processed in a life science experiment, as well as volume and complexity of the generated data. To address the bottleneck of high-throughput data processing, we present SmartPeak (https://github.com/AutoFlowResearch/SmartPeak), an application that encapsulates advanced algorithms to enable fast, accurate, and automated processing of capillary electrophoresis-, gas chromatography-, and liquid chromatography (LC)-MS(/MS) data and high-pressure LC data for targeted and semitargeted metabolomics, lipidomics, and fluxomics experiments. The application allows for an approximate 100-fold reduction in the data processing time compared to manual processing while enhancing quality and reproducibility of the results.
Original languageEnglish
JournalAnalytical chemistry
Volume94
Issue number24
Pages (from-to)15968–15974
ISSN0003-2700
DOIs
Publication statusPublished - 2020

Keywords

  • Algorithms
  • Peptides and proteins
  • Metabolism
  • Chromatography
  • Calibration

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