Advanced NMR Methods for Complex Mixture Analysis Driven by Industrial Challenges

有效药物成分的可靠表征是理解药物配方特性的关键。特别是，在生产的不同阶段评估纯度是至关重要的，因为这是一项要求，为了使新药获得监管批准，需要识别和表征低水平的杂质。核磁共振波谱是分析纯化合物结构的有力工具。然而，目前的核磁共振方法很难以直接和可靠的方式从复杂的混合物中提取所需的信息。这个项目的重点是开发和应用先进的核磁共振方法，最大限度地提高我们识别和表征混合物中存在的低水平物种的能力。在整个项目中，实验、理论和计算机模拟将与包括药物配方在内的化学问题的应用齐头并进，其中监管要求使得有必要量化和表征存在于0.1%以上的物种。

Reliable characterisation of active pharmaceutical ingredients is key to understanding the properties of drug formulations. In particular, assessing purity at various stages in production is essential, as it is a requirement that low-level impurities need to be identified and characterised in order for a new drug to receive regulatory approval. NMR spectroscopy is a powerful tool for structural analysis of pure compounds. However, current NMR methods struggle to extract the required information in a straightforward and reliable manner from complex mixtures. This project is focused on the development and application of advanced NMR methods that maximise our ability to identify and characterise low-level species present in mixtures. Throughout the project, experiment, theory and computer simulation will proceed hand-in-hand with application to chemical problems including pharmaceutical formulations, where regulatory requirements make it necessary to quantify and characterise species present above 0.1%.