METASPACE-ML: Context-specific metabolite annotation for imaging mass spectrometry using machine learning

METASPACE-ML: Context-specific metabolite annotation for imaging mass spectrometry using machine learning

Blog Article

Abstract Imaging mass spectrometry not-on-sale is a powerful technology enabling spatial metabolomics, yet metabolites can be assigned only to a fraction of the data generated.METASPACE-ML is a machine learning-based approach addressing this challenge which incorporates new scores and computationally-efficient False Discovery Rate estimation.For training and evaluation, we use a comprehensive set of 1710 datasets from 159 researchers from 47 labs encompassing both BUTTERBUR animal and plant-based datasets representing multiple spatial metabolomics contexts derived from the METASPACE knowledge base.Here we show that, METASPACE-ML outperforms its rule-based predecessor, exhibiting higher precision, increased throughput, and enhanced capability in identifying low-intensity and biologically-relevant metabolites.