Reproducible MS/MS library cleaning pipeline in matchms

Reproducible MS/MS library cleaning pipeline in matchms

Abstract Mass spectral libraries have proven to be essential for mass spectrum annotation, both for library matching and training new machine learning algorithms. A key step in training machine learning models is the availability of high-quality training data. Public libraries of mass spectrometry d...

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Bibliographic Details
Main Authors: Niek F. de Jonge, Helge Hecht, Michael Strobel, Mingxun Wang, Justin J. J. van der Hooft, Florian Huber
Format: Article
Language:English
Published: BMC 2024-07-01
Series:Journal of Cheminformatics
Subjects:
Library cleaning
Mass spectrometry
Metabolomics
Metadata
Python Package
Online Access:https://doi.org/10.1186/s13321-024-00878-1

Internet

https://doi.org/10.1186/s13321-024-00878-1

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