An evaluation methodology for machine learning-based tandem mass spectra similarity prediction

An evaluation methodology for machine learning-based tandem mass spectra similarity prediction

Abstract Background Untargeted tandem mass spectrometry serves as a scalable solution for the organization of small molecules. One of the most prevalent techniques for analyzing the acquired tandem mass spectrometry data (MS/MS) - called molecular networking - organizes and visualizes putatively str...

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Bibliographic Details
Main Authors: Michael Strobel, Alberto Gil-de-la-Fuente, Mohammad Reza Zare Shahneh, Yasin El Abiead, Roman Bushuiev, Anton Bushuiev, Tomáš Pluskal, Mingxun Wang
Format: Article
Language:English
Published: BMC 2025-07-01
Series:BMC Bioinformatics
Subjects:
Mass spectrometry
Metabolomics
Spectral similarity measure
Machine learning
Benchmark
Online Access:https://doi.org/10.1186/s12859-025-06194-1
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