HNSW-MS: Hierarchical Graph Indexing Enables Accurate Real-Time Mass Spectral Similarity Search at Repository Scale (opens in new tab)

Spectral similarity search is the basis of mass spectrometry-based metabolomics, underpinning library matching, molecular networks construction, and repository searches such as MASST. Until recently, dataset sizes were limited, making exhaustive pairwise comparison tractable. This is no longer true. Public repositories such as GNPS now exceed one billion of spectra, and the emerging paradigm of reverse metabolomics (placing experimental spectra into the context of all existing public data to ...