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

Published in:	BMC Bioinformatics
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
Subjects:	Mass spectrometry Metabolomics Spectral similarity measure Machine learning Benchmark
Online Access:	https://doi.org/10.1186/s12859-025-06194-1