SmartPeak Automates Targeted and Quantitative Metabolomics Data Processing

Anal Chem. 2020 Dec 15;92(24):15968-15974. doi: 10.1021/acs.analchem.0c03421. Epub 2020 Dec 3.

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.

Publication types

  • Research Support, Non-U.S. Gov't

MeSH terms

  • Automation
  • Chromatography, Liquid
  • Electronic Data Processing / methods*
  • Electrophoresis, Capillary
  • Metabolomics / methods*
  • Tandem Mass Spectrometry
  • Time Factors