Evidence map›Paper›PMID 42749860›Full record

ArticleMetabolomics : Official journal of the Metabolomic Society2026

Network propagation in bipartite metabolite-reaction graphs for metabolomic data exploration.

Julia Kuligowski, Marta Moreno-Torres, David Pérez-Guaita, Francesc Albert Esteve-Turrillas, Guillermo Quintás

Abstract read
In one paragraph

Article in Metabolomics : Official journal of the Metabolomic Society, 2026. The graph could read no effect estimate from its abstract, so it casts no vote on the map. Not yet cited in PubMed.

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1 · What the graph read from it

What it found

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2 · The registry

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3 · Its place in the literature

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4 · The record

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5 · Who and what money

Authors and funding

5 authors.

Julia KuligowskiSpanish Network in Maternal, Neonatal, Child and Developmental Health Research (RICORS- SAMID) (RD24/0013/0014), Neonatal Research Group, Health Research Institute La Fe, Valencia, Spain.
Marta Moreno-TorresDepartment of Biochemistry and Molecular Biology, University of Valencia, Valencia, Spain.
David Pérez-GuaitaDepartment of Analytical Chemistry, University of Valencia, Burjassot, Spain.
Francesc Albert Esteve-TurrillasDepartment of Analytical Chemistry, University of Valencia, Burjassot, Spain.
Guillermo QuintásCIBER of Hepatic and Digestive Diseases, CIBER-EHD, 28029, Madrid, Spain. gquintas@leitat.org.

Funding

Generalitat Valenciana CIAICO/2026/207Instituto de Salud Carlos III PI23/00202Ministerio de Ciencia y Tecnología CNS2024-154299NextGenerationEU PI24/00215
6 · The paper itself

Abstract

introductionInterpretation of metabolomic data is frequently limited by incomplete metabolite coverage and the predefined representation of biochemical organization provided by pathway-based approaches.

objectivesThis study describes and evaluates a graph-based network propagation method designed to faciitate metabolomic data exploration by diffusing node-level statistical relevance scores across a metabolic network.

methodsAn undirected bipartite metabolite-reaction network was reconstructed using the KEGG database, comprising 8236 nodes (1601 metabolites and 6635 reactions). Simulated datasets with 75% sparsity mimicking two metabolic perturbations and two no-effect control groups, and real data from a previous study were used to test the strategy. Node-level statistical signal scores were distributed across the network topology using a random walk-based diffusion operator combined with a supervised clamping procedure to preserve initially observed measurements. A topological distance mask was subsequently applied to restrict propagation to nodes located within a predefined network distance from experimentally measured metabolites.

resultsNetwork propagation redistributed statistical relevance across connected subgraphs, expanding the number of metabolic features carrying topology-informed statistical scores beyond experimentally observed metabolites in simulated and real data. In both oxidative stress and mitochondrial dysfunction simulations, significant nodes displayed non-random topological organization consistent with the simulated perturbations. Propagation of real data also identified additional unmeasured metabolites that were topologically connected to experimentally observed metabolites. In multivariate analyses, network propagation expanded the feature space and showed that it could improve clustering performance.

conclusionsThe proposed bipartite metabolite-reaction network propagation provides an exploratory tool for metabolomics. By integrating topological context with statistical relevance, this approach complements established pathway analyses for hypothesis generation and candidate feature recovery in partially observed metabolic systems.

Indexed as

Metabolic Networks and PathwaysMetabolomicsAlgorithmsComputer SimulationData explorationMetabolomicsMultivariate analysisNetwork propagationPartial least squares – discriminant analysis (PLS-DA)

Identifiers

PMID42749860
PMCPMC13582085

What Socratic holds

Textmetadata
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Registered trials

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Read under generation 80e0d062 · epoch 390. Bibliography from PubMed, PubMed Central and OpenAlex; grants from NIH RePORTER; trial links from ClinicalTrials.gov; estimates, votes and beliefs from the Socratic graph.