New F-19 NMR methodology reveals structures of molecules in complex mixtures of fluorinated compounds

Although the number of natural fluorinated compounds is very small, fluorinated pharmaceuticals and agrochemicals are numerous. (19)F NMR spectroscopy has a great potential for the structure elucidation of fluorinated organic molecules, starting with their production by chemical or chemoenzymatic reactions, through monitoring their structural integrity, to their biotic and abiotic transformation and ultimate degradation in the environment. Additionally, choosing to incorporate (19)F into any organic molecule opens a convenient route to study reaction mechanisms and kinetics. Addressing limitations of the existing (19)F NMR techniques, we have developed methodology that uses (19)F as a powerful spectroscopic spy to study mixtures of fluorinated molecules. The proposed (19)F-centred NMR analysis utilises the substantial resolution and sensitivity of (19)F to obtain a large number of NMR parameters, which enable structure determination of fluorinated compounds without the need for their separation or the use of standards. Here we illustrate the (19)F-centred structure determination process and demonstrate its power by successfully elucidating the structures of chloramination disinfectant by-products of a single mono-fluorinated phenolic compound, which would have been impossible otherwise. This novel NMR approach for the structure elucidation of molecules in complex mixtures represents a major contribution towards the analysis of chemical and biological processes involving fluorinated compounds

Peatland core domain sets: building consensus on what should be measured in research and monitoring

It is often difficult to compile and synthesise evidence across multiple studies to inform policy and practice because different outcomes have been measured in different ways or datasets and models have not been fully or consistently reported. In the case of peatlands, a critical terrestrial carbon store, this lack of consistency hampers the evidence-based decisions in policy and practice that are needed to support effective restoration and conservation. This study adapted methods pioneered in the medical community to reach consensus over peatland outcomes that could be consistently measured and reported to improve the synthesis of data and reduce research waste. Here we report on a methodological framework for identifying, evaluating and prioritising the outcomes that should be measured. We discuss the subsequent steps to standardise methods for measuring and reporting outcomes in peatland research and monitoring. The framework was used to identify and prioritise sets of key variables (known as core domain sets) for UK blanket and raised bogs, and for tropical peat swamps. Peatland experts took part in a structured elicitation and prioritisation process, comprising two workshops and questionnaires, that focused on climate (32 and 18 unique outcomes for UK and tropical peats, respectively), hydrology (26 UK and 16 tropical outcomes), biodiversity (8 UK and 22 tropical outcomes) and fire-related outcomes (13, for tropical peatlands only). Future research is needed to tackle the challenges of standardising methods for data collection, management, analysis, reporting and re-use, and to extend the approach to other types of peatland. The process reported here is a first step towards creating datasets that can be synthesised to inform evidence-based policy and practice, and contribute towards the conservation, restoration and sustainable management of this globally significant carbon store. evidence-based policy and practice, evidence synthesis, outcomes, standardisationpublishedVersio

Peatland core domain sets: building consensus on what should be measured in research and monitoring

It is often difficult to compile and synthesise evidence across multiple studies to inform policy and practice because different outcomes have been measured in different ways or datasets and models have not been fully or consistently reported. In the case of peatlands, a critical terrestrial carbon store, this lack of consistency hampers the evidence-based decisions in policy and practice that are needed to support effective restoration and conservation. This study adapted methods pioneered in the medical community to reach consensus over peatland outcomes that could be consistently measured and reported to improve the synthesis of data and reduce research waste. Here we report on a methodological framework for identifying, evaluating and prioritising the outcomes that should be measured. We discuss the subsequent steps to standardise methods for measuring and reporting outcomes in peatland research and monitoring. The framework was used to identify and prioritise sets of key variables (known as core domain sets) for UK blanket and raised bogs, and for tropical peat swamps. Peatland experts took part in a structured elicitation and prioritisation process, comprising two workshops and questionnaires, that focused on climate (32 and 18 unique outcomes for UK and tropical peats, respectively), hydrology (26 UK and 16 tropical outcomes), biodiversity (8 UK and 22 tropical outcomes) and fire-related outcomes (13, for tropical peatlands only). Future research is needed to tackle the challenges of standardising methods for data collection, management, analysis, reporting and re-use, and to extend the approach to other types of peatland. The process reported here is a first step towards creating datasets that can be synthesised to inform evidence-based policy and practice, and contribute towards the conservation, restoration and sustainable management of this globally significant carbon store. evidence-based policy and practice, evidence synthesis, outcomes, standardisatio