Increasing rigor in NMR-based metabolomics through validated and open source tools. (February 2017)

• Record Type: Journal Article
• Authors: Eghbalnia, Hamid R; Romero, Pedro R; Westler, William M; Baskaran, Kumaran; Ulrich, Eldon L; Markley, John L
• Is Part Of: Current opinion in biotechnology. Volume 43(2017)
• Page Start: 56
• Page End: 61
• Publication Date: 2017-02
• Subjects: Biotechnology -- Periodicals; 660.6
• DOI: 10.1016/j.copbio.2016.08.005
• Languages: English
• ISSNs: 0958-1669

Abstract

Graphical abstract: Opportunities and challenges ahead for NMR-based metabolomics. Highlights: Curated and validated publically accessible databases are essential to progress in metabolomics. Interoperable and open access software tools are highly desirable. The adoption of a common data format and uniform reporting requirements are needed to spur reproducible and extensible research. Abstract : The metabolome, the collection of small molecules associated with an organism, is a growing subject of inquiry, with the data utilized for data-intensive systems biology, disease diagnostics, biomarker discovery, and the broader characterization of small molecules in mixtures. Owing to their close proximity to the functional endpoints that govern an organism's phenotype, metabolites are highly informative about functional states. The field of metabolomics identifies and quantifies endogenous and exogenous metabolites in biological samples. Information acquired from nuclear magnetic spectroscopy (NMR), mass spectrometry (MS), and the published literature, as processed by statistical approaches, are driving increasingly wider applications of metabolomics. This review focuses on the role of databases and software tools in advancing the rigor, robustness, reproducibility, and validation of metabolomics studies.