Química medicinal

SmartPeak Automates Metabolomics, Fluxomic, and Lipidomic Data Processing

Abstract

Douglas McCloskey

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 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.