Emma Schymanski

The paper develops MassBank Human, a curated metabolomics resource that improves structural annotation of the human metabolome, doubling coverage in colorectal cancer cells and identifying acetylated polyamines as metabolic markers.

The paper develops a multidimensional bile acid reference library and evaluates workflows for accurate bile acid measurement in biological samples.

An audit of 38 PFAS non-targeted studies from 2023 found confidence levels often missing or misapplied; a five-level, sublevel-free checklist with predefined platform tolerances is proposed for ion mobility workflows.

The paper creates a database of IMS-MS data for 4,685 xenobiotic chemicals to enable rapid suspect screening of environmental contaminants.

BioTransformer4.0 predicts small molecule metabolites using integrated knowledge-based and machine learning approaches, achieving high recall on benchmark datasets.

fluxTrAM automates processing of tracer-based metabolomics data and integrates it with genome-scale metabolic models for flux analysis.

This study shows dopamine affects iron homeostasis and mitochondrial function in healthy cells and can restore these processes in Parkinson's disease neurons.

This study shows that CLN3 deficiency in zebrafish leads to metabolic changes, including GPD accumulation and BMP reduction, and confirms these findings in human stem cell models.

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

LC-MS2Struct improves small molecule structural annotation by combining retention order and MS2 data with a structured prediction model, achieving higher accuracy than existing methods.

A web service renders tandem mass spectra held in metabolomics repositories as publication-ready figures and consistent exports, addressed through Universal Spectrum Identifiers extended to metabolomics.