SmartPeak Automates Targeted and Quantitative Metabolomics Data Processing

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

doi:10.1021/acs.analchem.0c03421

SmartPeak Automates Targeted and Quantitative Metabolomics Data Processing

Svetlana Kutuzova
, Pasquale Domenico Colaianni
, Hannes Röst
, Timo Sachsenberg
, Oliver Alka
, Oliver Kohlbacher
, Bo Burla
, Federico Torta
, Lars Schrübbers
, Mette Kristensen
, Lars Nielsen
, Markus J Herrgård
, Douglas McCloskey^*

^*Corresponding author for this work

Research output: Contribution to journal › Journal article › Research › peer-review

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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.

Original language	English
Journal	Analytical Chemistry
Volume	94
Issue number	24
Pages (from-to)	15968–15974
ISSN	0003-2700
DOIs	https://doi.org/10.1021/acs.analchem.0c03421
Publication status	Published - 2020

Keywords

Algorithms
Peptides and proteins
Metabolism
Chromatography
Calibration

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10.1021/acs.analchem.0c03421

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title = "SmartPeak Automates Targeted and Quantitative Metabolomics Data Processing",

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.",

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doi = "10.1021/acs.analchem.0c03421",

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T1 - SmartPeak Automates Targeted and Quantitative Metabolomics Data Processing

AU - Kutuzova, Svetlana

AU - Colaianni, Pasquale Domenico

AU - Röst, Hannes

AU - Sachsenberg, Timo

AU - Alka, Oliver

AU - Kohlbacher, Oliver

AU - Burla, Bo

AU - Torta, Federico

AU - Schrübbers, Lars

AU - Kristensen, Mette

AU - Nielsen, Lars

AU - Herrgård, Markus J

AU - McCloskey, Douglas

PY - 2020

Y1 - 2020

N2 - 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.

AB - 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.

KW - Algorithms

KW - Peptides and proteins

KW - Metabolism

KW - Chromatography

KW - Calibration

U2 - 10.1021/acs.analchem.0c03421

DO - 10.1021/acs.analchem.0c03421

M3 - Journal article

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SN - 0003-2700

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SP - 15968

EP - 15974

JO - Analytical Chemistry

JF - Analytical Chemistry

IS - 24

ER -

SmartPeak Automates Targeted and Quantitative Metabolomics Data Processing

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Keywords

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