4.7 Review

Recent advances in metabolomics for studying heavy metal stress in plants

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Quantum Chemistry Calculations for Metabolomics

Ricardo M. Borges et al.

Summary: The primary goal of metabolomics studies is to fully characterize the small-molecule composition of complex samples, but the immense structural and chemical diversity present within the metabolome makes most small molecules difficult to identify. Computational quantum chemistry methods offer an alternative route for building reference libraries without standards. This review discusses the application of quantum chemistry calculations in various analytical methods and provides an outlook for future use in metabolomics studies.

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