bioRxiv Science⌕ Search

Biology subjects

Wangikar, P.

Publications and source records attributed to Wangikar, P..

2 recordsLinked to original sources

Ontology-guided harmonization enables unified discovery of public metabolomics studies within and across repositories

Public metabolomics repositories contain thousands of studies, but differences in metadata structure, vocabulary, and repository-specific terms still limit reliable search, comparison, and reuse within and across databases. Here we present HARMONY, an ontology-based framework and web platform that harmonizes study-level metadata and metabolite information across Metabolomics Workbench and MetaboLights studies. HARMONY resolves eight biological and analytical metadata nodes, including species, sample source, disease, analytical technique, separation method, ion polarity, ionization source, and mass analyzer type, while preserving the original deposited terms as evidence. A ninth node, metabolite identity, maps metabolite entities to RefMet across both repositories. HARMONY uses a two-step workflow: Multi-source extraction retrieves records missed by single-field lookups, and ontology mapping then converts repository-specific labels into shared query terms, substantially closing the cross-repository retrieval gap relative to raw matching. Across the full corpus, HARMONY increased cross-repository retrievability from 75.5% to 89.6%, yielding thousands of study-node retrievals and reconnecting studies that raw-text search would have left unreachable within their own repositories. Approximately 91% of Metabolomics Workbench and 85% of MetaboLights studies had at least six of the eight nodes harmonized. The resulting platform, available at https://omicsinharmony.in, supports ontology-aware search, metadata filtering, within- and cross-repository study comparison, and metabolite-level querying, with retrieval backed by machine learning encoders that map study metadata into shared representations of biological and analytical context. HARMONY provides the metabolomics community with a shared, traceable search interface for study discovery and comparison within and across public repositories.

bioinformatics↗

DuReS: An R package for denoising experimental tandem mass spectrometry-based metabolomics data

Mass spectrometry-based untargeted metabolomics is a powerful technique for profiling small molecules in biological samples, yet accurate metabolite identification remains challenging. One of the primary obstacles in processing tandem mass spectrometry data is the prevalence of random noise peaks, which can result in false annotations and necessitate labor-intensive verification. A common method for removing noise from MS/MS spectra is intensity thresholding, where low-intensity peaks are discarded based on a user-defined cutoff or by analyzing the top "N" most intense peaks. However, determining an optimal threshold is often dataset-specific and may retain many noisy peaks. In this study, we hypothesize that true signal peaks consistently recur across replicate MS/MS spectra generated from the same precursor ion, unlike random noise. An optimal recurrence frequency of 0.12 (95% CI: 0.087-0.15) was derived using an open-source metabolomics dataset, which enhanced the dot product score between the experimental and library spectra by 66% post-denoising and resulted in a median signal and noise reduction of 5.83% and 99.07%, respectively. Validated across multiple metabolomics datasets, our denoising workflow significantly improved spectral matching metrics, leading to more accurate annotations and fewer false positives. Available freely as an R package, Denoising Using Replicate Spectra (DuReS) (https://github.com/BiosystemEngineeringLab-IITB/dures) is designed to remove noise while retaining diagnostically significant peaks efficiently. It accepts mzML files and feature lists from standard global untargeted metabolomics analysis software as input, enabling users to seamlessly integrate the denoising pipeline into their workflow without additional data manipulation.

bioinformatics↗