Leveraging Signal Deconvolution to Enable Reaction Monitoring using Bench-top Nuclear Magnetic Resonance

实时可视化化学反应的能力是一个非常强大的过程，它使研究人员能够做出明智的决定，从而总体上加快研究、提高过程安全性和/或提高反应效率。在现代实验室中，有许多过程分析工具(PAT)能够提供此类信息，每个工具都有一组独特的优点和局限性。核磁共振波谱是其中一个独特的工具，因为它可以提供对正在研究的系统的详细结构和定量洞察，而不需要外部校准。尽管具有这些优点，但传统的高场核磁共振仪器存在物理占地面积大和购买/维护成本高的问题，总体上限制了其在合成实验室中的方便应用能力。另一方面，低场(LF)台式核磁共振光谱仪避免了这些物理和金钱限制，允许在这些设置下访问和常规访问实时反应监控。然而，台式核磁共振并不是一种广泛应用的工具，因为生成的数据比高频仪器收集的数据更难解释和分析常见原子核(如1H，因为信号重叠的倾向更高，灵敏度降低)。该项目将利用新开发的软件解决方案开发和验证新的数据处理和分析工作流程，从而使定量反应监测更容易通过LF台式核磁共振实现。这将通过Nanalysis Corp.(NaN)和不列颠哥伦比亚大学(UBC)Hein实验室的合作完成。该项目的目标是使台式核磁共振成为更可靠的PATS，用于工业和学术界的反应监测。

The ability to visualize a chemical reaction in real-time is a very powerful process which allows for researchers to make informed decisions which can overall expedite research, enhance process safety, and/or promote reaction efficiency. In the modern laboratory, there are many process analytical tools (PATs) capable of providing such information, each with a unique set of benefits and limitations. Nuclear magnetic resonance (NMR) spectroscopy is a unique tool among them, as it can provide both detailed structural and quantitative insights into the system under study, without the need for external calibration. Despite having these advantages, traditional high-field (HF) NMR instrumentation suffers from large physical footprint and high purchase/maintenance cost, overall limiting its abilities to conveniently be applied in a synthetic laboratory. Low-field (LF) benchtop NMR spectrometers, on the other hand, avoid these physical and monetary limitations, allowing for real-time reaction monitoring to be accessible and routinely accessed in these settings. However, benchtop NMR is not a widely applied tool as the resultant data is harder to interpret and analyze for common nuclei (such as 1H, due to higher propensity for signal overlap and decrease in sensitivity) than data collected with HF instruments. This project will develop and validate new data processing and analysis workflow, utilizing a newly developed software solution, resulting in quantitative reaction monitoring to be more readily achieved with LF benchtop NMR. This will be done through a partnership between Nanalysis Corp. (NAN), and the Hein lab at the University of British Columbia (UBC). The goal of the project is to make benchtop NMR a more reliable PATs for reaction monitoring in both industry and academia settings.