Elena Chekmeneva

Polyethylene glycol in human biofluids can mark drug exposure rather than contamination; it is oxidized to acid metabolites and appears in 2.3% of public metabolomics files.

MS2DeepScore 2.0 predicts chemical similarity between tandem mass spectra across ionization modes, improving metabolite annotation and data exploration in untargeted metabolomics.

MS2Query improves metabolite annotation by combining mass spectral embeddings and precursor masses to rank analogues and exact matches more reliably and scalably.