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SmartPeak Automates Targeted and Quantitative Metabolomics Data Processing.
Kutuzova, Svetlana; Colaianni, Pasquale; Röst, Hannes; Sachsenberg, Timo; Alka, Oliver; Kohlbacher, Oliver; Burla, Bo; Torta, Federico; Schrübbers, Lars; Kristensen, Mette; Nielsen, Lars; Herrgård, Markus J; McCloskey, Douglas.
Afiliação
  • Kutuzova S; Novo Nordisk Foundation Center for Biosustainability, Technical University of Denmark, Kemitorvet 220, Lyngby 2800, Denmark.
  • Colaianni P; Novo Nordisk Foundation Center for Biosustainability, Technical University of Denmark, Kemitorvet 220, Lyngby 2800, Denmark.
  • Röst H; Donnelly Centre for Cellular & Biomolecular Research, University of Toronto, 160 College Street, Toronto, Ontario M5S 3E1, Canada.
  • Sachsenberg T; Department of Molecular Genetics, University of Toronto, 1 King's College Circle, Toronto M5S 1A8, Canada.
  • Alka O; Department of Computer Science, University of Toronto, 40 St. George Street, Toronto M5T 3A1, Canada.
  • Kohlbacher O; Applied Bioinformatics, Department of Computer Science, University of Tübingen, Geschwister-Scholl-Platz, Tübingen 72076, Germany.
  • Burla B; Institute for Bioinformatics and Medical Informatics, University of Tübingen, Tübingen 72074, Germany.
  • Torta F; Applied Bioinformatics, Department of Computer Science, University of Tübingen, Geschwister-Scholl-Platz, Tübingen 72076, Germany.
  • Schrübbers L; Institute for Bioinformatics and Medical Informatics, University of Tübingen, Tübingen 72074, Germany.
  • Kristensen M; Applied Bioinformatics, Department of Computer Science, University of Tübingen, Geschwister-Scholl-Platz, Tübingen 72076, Germany.
  • Nielsen L; Institute for Bioinformatics and Medical Informatics, University of Tübingen, Tübingen 72074, Germany.
  • Herrgård MJ; Biomolecular Interactions, MPI for Developmental Biology, Tübingen 72076, Germany.
  • McCloskey D; Institute for Translational Bioinformatics, University Hospital Tübingen, Tübingen 72076, Germany.
Anal Chem ; 92(24): 15968-15974, 2020 12 15.
Article em En | MEDLINE | ID: mdl-33269929
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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Texto completo: 1 Coleções: 01-internacional Base de dados: MEDLINE Assunto principal: Processamento Eletrônico de Dados / Metabolômica Idioma: En Ano de publicação: 2020 Tipo de documento: Article
Texto completo
Imprimir
XML
PubMed Links
Buscar no Google

Texto completo: 1 Coleções: 01-internacional Base de dados: MEDLINE Assunto principal: Processamento Eletrônico de Dados / Metabolômica Idioma: En Ano de publicação: 2020 Tipo de documento: Article