Dear Colleagues,

This Special Issue relates to the use of NMR and mass spectroscopy in the field of plant metabolomics and natural product characterisation.

NMR and mass spectrometry are leading techniques that are employed widely in the fields of metabolomics and natural product chemistry. Both techniques are applicable to the study of the small molecule complement of biological systems and as such are able to provide a holistic view of the metabolite complement under varying conditions. For this reason, we find that the techniques are utilised in a growing number of high-throughput screening applications such as chemotaxonomy, substantial equivalence studies, functional genomics, mQTL elucidation, nutritional impact assessment, evaluation of abiotic and biotic stresses as well as more specialist work in labelling studies to elucidate biosynthetic pathways and their regulation. Studies also extend to targeted analyses and both techniques can also provide quantified data, either directly in the case of NMR or via the use of calibration curves for mass spectrometry.

The annotation of metabolomic datasets generally involves the comparison of spectral data to libraries of authentic standards. However, in many cases, it is necessary to structurally characterise peaks that do not appear in such repositories. In these cases, natural products are typically isolated, purified and subjected to an extended suite of NMR and experiments to determine the structural framework of the molecule and to accurately place functional groups or discriminate between isomeric forms. Coupled with high mass accuracy and MSMS fragmentations, the data arising from 1D and 2D NMR experiments are normally required to fully assign the structures of novel molecules. Whilst more time-consuming, this work leads to a more complete metabolomics assessment or, in the case of phytochemical studies, often to the discovery of novel molecules.

Researchers working in the fields of plant metabolomics and natural product chemistry, utilising NMR or mass spectrometry in a significant capacity, are cordially invited to contribute original research papers or reviews to this Special Issue of Molecules.

Dr. Jane Ward
Guest Editor

Manuscript Submission Information

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• NMR
• Mass spectrometry
• Plant metabolomics
• Phytochemistry
• Novel molecules

• NMR and Mass Spectrometry in Plant Metabolomics, Compound Isolation and Characterisation II in Molecules