Alexey V. Melnik

Real-time repository-scale spectral search and global molecular networking with HNSW-MS

HNSW-MS enables fast and accurate spectral search in large metabolomics repositories, allowing rapid integration of new spectra into global molecular networks.

Ordering molecular diversity in untargeted metabolomics via molecular community networking

This paper introduces molecular community networking to organize metabolite data, revealing hidden connections and discovering novel dipeptide-conjugated bile acids.

S'Wipe: User-Friendly Stool Collection for High-Throughput Gut Metabolomics

The paper introduces SWipe, a low-cost stool collection method for gut metabolomics that enables accurate, reproducible, and convenient sample collection for large-scale studies.

Spatial chemistry of citrus reveals molecules bactericidal to Candidatus Liberibacter asiaticus

This study uses spatial metabolomics to identify bactericidal compounds in citrus plants infected with Candidatus Liberibacter asiaticus, suggesting potential alternatives to antibiotics for HLB treatment.

S-Wipe: stool sample collection for metabolomic gut health tracking

S-Wipe is a low-cost stool collection method for metabolomic gut health tracking that enables reproducible, stable, and convenient sample collection for diagnostic and longitudinal studies.

Open Access Repository-Scale Propagated Nearest Neighbor Suspect Spectral Library for Untargeted Metabolomics

The paper creates a suspect spectral library for untargeted metabolomics by propagating annotations from public MS/MS spectra to improve interpretation of unannotated spectra.

Algorithmic Learning for Auto-deconvolution of GC-MS Data to Enable Molecular Networking within GNPS.

The paper develops a machine learning workflow for auto-deconvolution of GC-MS data within GNPS, enabling molecular networking and applications in breathomics and volatilome mapping.

Repository-scale Co- and Re-analysis of Tandem Mass Spectrometry Data

The paper develops ReDU, a tool for discovering and re-analyzing metabolomics data in GNPS, following FAIR principles.

MASST: A Web-based Basic Mass Spectrometry Search Tool for Molecules to Search Public Data.

MASST enables querying of public small-molecule tandem MS data to discover molecular relationships in metabolomics and natural product datasets.

Untargeted Mass Spectrometry-Based Metabolomics Tracks Molecular Changes in Raw and Processed Foods and Beverages

This paper uses untargeted mass spectrometry to analyze chemical changes in foods during preparation and storage, finding that some processes alter molecular composition while others primarily involve extraction.