Resources

Large-scale MS/MS spectral matching against 40,000 authenticated reference standards improves annotation rates in untargeted metabolomics

A hybrid deep learning model for retention time prediction in reversed-phase LC-MS using molecular fingerprints and graph neural networks

Three-gate verification: integrating accurate mass, retention time, and MS/MS spectral similarity for MSI Level 1a metabolite identification

Automated high-throughput metabolomics workflows: from raw feature extraction to authenticated compound identification

Spectral networking reveals structural families in plant metabolomics: bridging known and unknown chemical space

Building the world's largest measured LC-MS/MS library: strategies for authentic standard acquisition, curation, and quality control

ESI polarity switching expands coverage in authenticated metabolomics: a systematic evaluation of 40,000 standards in positive and negative ionization modes

Benchmarking MS/MS similarity metrics for metabolite identification: comparing cosine, entropy, and deep embedding approaches against authenticated reference data