Fast Diffusion-Based Metabolomics Profiling by 3D Pure Shift HSQC-DOSY NMR with COLMARvista
Year: 2026
Type: article
Abstract: Peak overlap is a major obstacle for comprehensive metabolite profiling in NMR-based metabolomics. It is most severe for 1D 1H NMR spectra but can also persist for 2D NMR. Here, we demonstrate how metabolite-specific translational diffusion coefficients obtained from a pure shift pseudo-3D HSQC-DOSY experiment can resolve metabolite ambiguities caused by (near-)degenerate chemical shifts. In addition to the NMR pulse sequence, a novel pseudo-3D processing module implemented in COLMARvista is presented, which is a JavaScript-based standalone software for the automated processing, peak picking, quantification, and visualization of pseudo-3D HSQC-DOSY data sets. As is demonstrated for mouse urine, Pseudomonas aeruginosa biofilm, and a carbohydrate mixture, the pseudo-3D real-time pure shift HSQC-DOSY experiment is an effective tool for analyzing complex NMR metabolomics samples. Moreover, it is shown how the increased sensitivity and resolution of this experiment, compared to standard pseudo-3D-DOSY, yield more precise diffusion coefficients of the metabolomic mixture components even when using a minimal set of 2D planes.
Source: UNC Libraries
DOI: 10.17615/bhtv-yd80
Institution: University of North Carolina at Chapel Hill
Subfield: Molecular Biology
Domain: Life Sciences
Open Access status: green
Funders: Salomon Family Foundation, Welch Foundation, Gordon and Betty Moore Foundation, Alexander von Humboldt-Stiftung, Virginia Space Grant Consortium, Princeton University, George Washington University, University of Washington, Georgia Research Alliance, Arkansas Biosciences Institute, Electric Power Research Institute, Georgia State University, McGill University, Wellcome Trust, Maudsley Charity, Ministerio de Ciencia, Innovación y Universidades, Bloomberg Philanthropies, Hillman Foundation, Jiangsu Commission of Health, Environmental Defense Fund, Royal Society, Kidney Research UK, European Commission, European Cooperation in Science and Technology, Agence Nationale de la Recherche, Ministry of Education, Culture, Sports, Science and Technology, National Natural Science Foundation of China, Fundacja na rzecz Nauki Polskiej, Ministry of Science and Technology of the People's Republic of China, Research Grants Council, University Grants Committee, Eusko Jaurlaritza, Nederlandse Organisatie voor Wetenschappelijk Onderzoek, Bulgarian National Science Fund, Gaelic Athletic Association, Ministry of Oceans and Fisheries, National Research Foundation of Korea, University of Hong Kong, Narodowe Centrum Nauki, Vetenskapsrådet, Lietuvos Mokslo Taryba, China Scholarship Council, Ministerstwo Edukacji i Nauki, Taipei Medical University, Ministerio de Ciencia e Innovación, Nantong University, Agentúra na Podporu Výskumu a Vývoja, Norges Forskningsråd, National Taiwan University, Natural Science Foundation of Shandong Province, Changzhou Science and Technology Bureau, Universidad del Valle, Environment and Conservation Fund, Uniwersytet Medyczny im. Piastów Slaskich we Wroclawiu, Novo Nordisk Fonden, Conseil régional de Bourgogne-Franche-Comté, Bayerische Staatsministerium für Wirtschaft, Landesentwicklung und Energie, Ministero dell'Università e della Ricerca, National Institutes of Health, Defense Advanced Research Projects Agency, National Nuclear Security Administration, Key Research and Development Program of Ningxia, Andlinger Center for Energy and the Environment, Princeton University, Natural Sciences and Engineering Research Council of Canada, Engineering and Physical Sciences Research Council, Natural Environment Research Council, Australian Research Council, Agentúra Ministerstva Školstva, Vedy, Výskumu a Športu SR, National Institute for Materials Science, School of Physics, University of Bristol, Innovate UK, European Regional Development Fund, General Research Fund of Shanghai Normal University, Nemzeti Kutatási, Fejlesztési és Innovaciós Alap, Philippine Council for Agriculture, Aquatic and Natural Resources Research and Development, Clarendon Fund, National Natural Science Foundation of China-Guangdong Joint Fund, National Institute on Drug Abuse, National Institute of General Medical Sciences, National Institute of Diabetes and Digestive and Kidney Diseases, Division of Materials Research, Division of Chemistry, Laboratory Directed Research and Development, National Center for Special Education Research, Institute of Education Sciences, Precursory Research for Embryonic Science and Technology, Fusion Oriented REsearch for disruptive Science and Technology, HORIZON EUROPE Marie Sklodowska-Curie Actions, HORIZON EUROPE European Innovation Council, HORIZON EUROPE Widening participation and spreading excellence, Natural Science Foundation of Zhejiang Province, Zhejiang Provincial Outstanding Youth Science Foundation, NextGenerationEU
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