A Machine Learning and Benchmarking Approach for Molecular Formula Assignment of Ultra High-Resolution Mass Spectrometry Data from Complex Mixtures
Bilal Shabbir, Pablo Batista Oliveira, Francisco Alberto Fernandez-Lima, Fahad Saeed
This paper applies machine learning to improve molecular formula assignment in UHRMS data, achieving higher annotation rates and accuracy compared to traditional methods.
bioRxiv · Feb 19, 2026 · PreprintBioinformatics