Let your metabolites shine: new NMR experiments and hardware for enhanced studies of metabolites

“核磁共振波谱（NMR）越来越多地应用于代谢物的研究，因为它可以说是在复杂混合物中获得结构和动态信息的最有效方法之一。全面监测代谢物的模式可用于分析潜在代谢物网络（例如，对变化的环境或存在的压力、虫害或疾病的反应）和代谢物指纹识别方法（例如，确认食品的真实性或证明缺乏潜在的有毒掺假bbb）。一个令人兴奋的可能性是进一步提高基于核磁共振的代谢组学的价值——与传统的质谱方法相比，它仍然缺乏灵敏度——是利用光化学诱导的动态核极化（photocidnp[2]），在光敏剂存在的情况下，观察到的芳香化合物的核磁共振信号强度被调制，并且在光照下通常显着增加。我们最近提出并申请了使用led原位照亮NMR样品的新方法（NMRtorch方法[3,4]）的专利，导致光- cidnp增强超过使用激光获得的增强，同时允许潜在的更高的样品吞吐量，甚至自动化。拟议项目的目的是探索将photocidnp用于芳香代谢物的研究，最初用于植物性液体食品（如葡萄汁或葡萄酒）的指纹识别和认证，然后将其扩展到其他代谢组学系统，如生物流体，例如用于识别和监测与健康和疾病相关的代谢物生物标志物。”

"Nuclear magnetic resonance spectroscopy (NMR) is increasingly applied in studies of metabolites because it is arguably one of the most powerful methods for obtaining structural and dynamic information in complex mixtures. Comprehensively monitoring the patterns of metabolites can be useful to both the analysis of underlying metabolite networks (e.g. the responses to the changing environment or the presence of stress, pest or disease) and as metabolite fingerprinting approaches (e.g., to confirm a food product's authenticity or to demonstrate lack of potentially toxic adulteration [1]). One exciting possibility to further improve the value of NMR-based metabolomics - which is still lacking sensitivity compared to conventional mass spectrometry approaches - is to take advantage of photo-chemically induced dynamic nuclear polarisation (photo-CIDNP [2]), where observed NMR signal intensities of aromatic compounds in the presence of a photosensitiser are modulated and often significantly increased upon illumination. We recently proposed and patented the new way of illuminating NMR samples in situ using LEDs (NMRtorch approach [3,4]), leading to photo-CIDNP enhancements exceeding those obtained using lasers, while allowing for potentially much higher sample throughput, and even automation. The aim of the proposed project is to explore the use of photo-CIDNP for studies of aromatic metabolites, initially for the purpose of fingerprinting and authentication of plant-based liquid food products, such as grape juice or wine, and then extending it to other metabolomics systems such as biological fluids, for example for identifying and monitoring metabolite biomarkers associated with health and disease. "