SmartPeak Automates Targeted and Quantitative Metabolomics Data Processing | Zendy

Svetlana Kutuzova | Zendy; Pasquale Colaianni | Zendy; Hannes Röst | Zendy; Timo Sachsenberg | Zendy; Oliver Alka | Zendy; Oliver Kohlbacher | Zendy; Bo Burla | Zendy; Federico Torta | Zendy; Lars Schrübbers | Zendy; Mette Kristensen | Zendy; Lars K. Nielsen | Zendy; Markus J. Herrgård | Zendy; Douglas McCloskey | Zendy

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SmartPeak Automates Targeted and Quantitative Metabolomics Data Processing

Author(s) -

Svetlana Kutuzova,

Pasquale Colaianni,

Hannes Röst,

Timo Sachsenberg,

Oliver Alka,

Oliver Kohlbacher,

Bo Burla,

Federico Torta,

Lars Schrübbers,

Mette Kristensen,

Lars K. Nielsen,

Markus J. Herrgård,

Douglas McCloskey

Publication year - 2020

Publication title -

analytical chemistry

Language(s) - English

Resource type - Journals

SCImago Journal Rank - 2.117

H-Index - 332

eISSN - 1520-6882

pISSN - 0003-2700

DOI - 10.1021/acs.analchem.0c03421

Subject(s) - chemistry , bottleneck , metabolomics , data processing , chromatography , reproducibility , throughput , mass spectrometry , capillary electrophoresis , lipidomics , computer science , database , embedded system , telecommunications , biochemistry , wireless

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.

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