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Journal article

SmartPeak Automates Targeted and Quantitative Metabolomics Data Processing

From

Novo Nordisk Foundation Center for Biosustainability, Technical University of Denmark1

Computational Biology, Novo Nordisk Foundation Center for Biosustainability, Technical University of Denmark2

iLoop, Translational Management, Novo Nordisk Foundation Center for Biosustainability, Technical University of Denmark3

University of Toronto4

University of Tübingen5

National University of Singapore6

Synthetic Biology Tools for Yeast, Novo Nordisk Foundation Center for Biosustainability, Technical University of Denmark7

Quantitative Modeling of Cell Metabolism, Novo Nordisk Foundation Center for Biosustainability, Technical University of Denmark8

Network Reconstruction in Silico Biology, Novo Nordisk Foundation Center for Biosustainability, Technical University of Denmark9

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.

Language: English
Publisher: American Chemical Society
Year: 2020
Pages: 15968-15974
ISSN: 15206882 , 00032700 and 15204782
Types: Journal article
DOI: 10.1021/acs.analchem.0c03421
ORCIDs: 0000-0002-0908-5747 , Colaianni, Pasquale Domenico , 0000-0003-3500-8152 , 0000-0003-1739-4598 , Nielsen, Lars , Schrübbers, Lars , Kristensen, Mette and Herrgård, Markus J

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