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PeakPerformance - A software tool for fitting LC-MS/MS peaks including uncertainty quantification by Bayesian inference
by
Osthege, Michael
, Wiechert, Wolfgang
, Nießer, Jochen
, Noack, Stephan
, Eric Von Lieres
in
Bayesian analysis
/ Liquid chromatography
/ Mass spectroscopy
2024
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PeakPerformance - A software tool for fitting LC-MS/MS peaks including uncertainty quantification by Bayesian inference
by
Osthege, Michael
, Wiechert, Wolfgang
, Nießer, Jochen
, Noack, Stephan
, Eric Von Lieres
in
Bayesian analysis
/ Liquid chromatography
/ Mass spectroscopy
2024
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PeakPerformance - A software tool for fitting LC-MS/MS peaks including uncertainty quantification by Bayesian inference
Paper
PeakPerformance - A software tool for fitting LC-MS/MS peaks including uncertainty quantification by Bayesian inference
2024
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Overview
A major bottleneck of chromatography-based analytics has been the elusive fully automated identification and integration of peak data without the need of extensive human supervision. The presented Python package PeakPerformance applies Bayesian inference to chromatographic peak fitting, and provides an automated approach featuring model selection and uncertainty quantification. Currently, its application is focused on data from targeted liquid chromatography tandem mass spectrometry (LC-MS/MS), but its design allows for an expansion to other chromatographic techniques. Availability and implementation: PeakPerformance is implemented in Python and the source code is available on https://github.com/JuBiotech/peak-performance. It is unit-tested on Linux and Windows and accompanied by general introductory documentation, as well as example notebooks. Contact: s.noack@fz-juelich.deCompeting Interest StatementThe authors have declared no competing interest.
Publisher
Cold Spring Harbor Laboratory Press
Subject
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