Combined orthogonal spectroscopic analysis and chemometrics as PAT tool for calibration and self-optimizing chemical processes (NMRplusX)

实时可视化化学反应的能力是一个非常强大和急需的工具。实时反馈使化学研究人员能够加快研究和发现过程；使他们能够更快地识别新的转化并研究新的催化剂。同时，需要该技术来安全控制生产和制造过程。许多分析技术已经适应于实时探测化学反应，然而，大多数对可以研究的反应类型有严重的限制，或者需要大量的努力来准备可视化的样品。对于核磁共振（NMR）的分析尤其如此。尽管通过该技术可以获得丰富的动力学和结构信息，但采样和分析的技术挑战阻碍了其广泛应用。挑战在于设计和集成一个有效的工作流程，使任何反应都能被快速、准确地探测到，并且对所研究的系统的干扰最小。同样重要的是，该软件允许从多个正交技术的分析数据无缝集成。该项目将通过Nanalysis Corp. （NAN）、Trout GmbH （TRT）、Fraunhofer微工程和微系统研究所（IMM）和英属哥伦比亚大学（UBC）的Hein实验室四部分合作开发新的硬件和软件技术。这个综合的国际团队分别展示了成功构建和部署这一雄心勃勃的技术平台所需的专业知识。

The ability to visualize a chemical reaction in real-time is a very powerful and much needed tool. Real-time feedback allows chemical researchers to expedite the research and discovery process; allowing them to more rapidly identify new transformations and study new catalysts. At the same time, this technology is needed to safely control production and manufacturing processes. Many analytical techniques have been adapted to probe chemical reactions in real-time, however, most have serious restrictions on the kind of reaction that can be investigated, or require significant effort to prepare samples for visualization. This is especially true for analysis by Nuclear Magnetic Resonance (NMR). Despite the wealth of kinetic and structural information available through this technique, broad application has been hampered by the technical challenges of sampling and analysis. The challenge is to design and integrate an efficient workflow that allows any reaction to be probed quickly, accurately and with minimal perturbation of the system under study. Equally important is the software to allow seamless integration of analytical data from multiple orthogonal techniques. This project will develop new hardware and software technology through a four-part partnership between Nanalysis Corp. (NAN), Trout GmbH (TRT), the Fraunhofer Institute for Microengineering and Microsystems (IMM) and the Hein lab at the University of British Columbia (UBC). This comprehensive international team has separately demonstrated the required expertise to successfully build and deploy this ambitions technology platform.