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Perspective: use and reuse of NMR‑based metabolomics data: what works and what remains challenging



Tracey Schock, Goncalo Gouveia, Thomas Head, Leo L. Cheng, Chaevian Clendinen, John Cort, Xiuxia Du, Edison Arthur, Candace Fleischer, Jeffrey C. Hoch, Nathaniel Mercaldo, Wimal Pathmasiri, Daniel Raftery, Lloyd Sumner, Panteleimon Takis, Valerie Copie, Hamid R. Eghbalnia, Robert Powers


The National Cancer Institute (NCI) issued a Request for Information (RFI) in October 2022, soliciting input on using and reusing metabolomics data. This RFI aimed to seek input on best practices for metabolomics data storage, management, and use/reuse. In response, the nuclear magnetic resonance (NMR) Interest Group within the Metabolomics Association of North America (MANA) prepared a set of recommendations regarding the deposition, archiving, use, and reuse of NMR, to a lesser extent, mass spectrometry (MS)-based metabolomics datasets. These recommendations were built on the collective and extensive experiences of metabolomics researchers within MANA who are handling and analyzing diverse metabolomics datasets and with expertise spanning experimental (sample handling and preparation, NMR/MS metabolomics data acquisition, processing, and spectral analyses) to computational studies (automation of spectral processing, univariate and multivariate statistical analysis, metabolite prediction and identification, multi-omics data integration, etc.) studies. Herein, we provide a synopsis of our collective view regarding the use and reuse of metabolomics data and articulate several recommendations regarding best practices, which are aimed at encouraging researchers to strengthen efforts toward maximizing the utility of metabolomics data, multi-omics data integration, and enhancing the overall scientific impact of metabolomics studies.


NMR, mass spectrometry, metabolomics, best practices, use and reuse of metabolomics datasets


Schock, T. , Gouveia, G. , Head, T. , Cheng, L. , Clendinen, C. , Cort, J. , Du, X. , Arthur, E. , Fleischer, C. , Hoch, J. , Mercaldo, N. , Pathmasiri, W. , Raftery, D. , Sumner, L. , Takis, P. , Copie, V. , Eghbalnia, H. and Powers, R. (2024), Perspective: use and reuse of NMR‑based metabolomics data: what works and what remains challenging, Metabolomics, [online],, (Accessed June 17, 2024)


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Created March 13, 2024, Updated May 24, 2024