SmartPeak Automates Targeted and Quantitative Metabolomics Data Processing
| Autor: | Markus J. Herrgård, Bo Burla, Lars Schrübbers, Douglas McCloskey, Pasquale Colaianni, Lars K. Nielsen, Oliver Kohlbacher, Timo Sachsenberg, Federico Torta, Mette Kristensen, Hannes L. Röst, Svetlana Kutuzova, Oliver Alka |
|---|---|
| Rok vydání: | 2020 |
| Předmět: |
Time Factors
Computer science Peptides and proteins Computational biology 010402 general chemistry Mass spectrometry computer.software_genre 01 natural sciences Analytical Chemistry Automation Metabolomics Capillary electrophoresis Tandem Mass Spectrometry Lipidomics Fluxomics Electronic Data Processing Chromatography Reproducibility Data processing Chemistry 010401 analytical chemistry Electrophoresis Capillary Metabolomics data 0104 chemical sciences Metabolism Calibration Data mining Gas chromatography computer Algorithms Chromatography Liquid |
| Zdroj: | Kutuzova, S, Colaianni, P D, Röst, H, Sachsenberg, T, Alka, O, Kohlbacher, O, Burla, B, Torta, F, Schrübbers, L, Kristensen, M, Nielsen, L, Herrgård, M J & McCloskey, D 2020, ' SmartPeak Automates Targeted and Quantitative Metabolomics Data Processing ', Analytical Chemistry, vol. 94, no. 24, pp. 15968–15974 . https://doi.org/10.1021/acs.analchem.0c03421 |
| ISSN: | 1520-6882 0003-2700 |
| Popis: | SmartPeak is an application that encapsulates advanced algorithms to enable fast, accurate, and automated processing of CE-, GC- and LC-MS(/MS) data, and HPLC data for targeted and semi-targeted metabolomics, lipidomics, and fluxomics experiments.HighlightsNovel algorithms for retention time alignment, calibration curve fitting, and peak integrationEnables reproducibility by reducing operator bias and ensuring high QC/QAAutomated pipeline for high throughput targeted and/or quantitative metabolomics, lipidomics, and fluxomics data processing from multiple analytical instrumentsManually curated data set of LC-MS/MS, GC-MS, and HPLC integrated peaks for further algorithm development and benchmarking |
| Databáze: | OpenAIRE |
| Externí odkaz: |
|