Inline benchtop NMR analysis is established as a powerful tool for reaction monitoring, but its capabilities are somewhat limited by low spectral resolution, often leading to overlapping peaks and difficulties in quantification. Using a multivariate analysis (MVA) statistical approach to data processing these hurdles can be overcome, enabling accurate quantification of complex product mixtures. By employing rapid data acquisition (2.0 s recording time per spectrum), we demonstrate the use of inline benchtop NMR to guide the optimization of a complex nitration reaction in flow. Accurate quantification of four overlapping species was possible, enabling generation of a robust DoE model along with accurate evaluation of dynamic experiments.

中文翻译：

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在线台式NMR数据的多变量分析可快速优化流动中的复杂硝化作用

在线台式NMR分析已被确立为反应监测的强大工具，但其功能在一定程度上受到光谱分辨率低的限制，常常导致峰重叠和定量困难。使用多变量分析（MVA）统计方法进行数据处理可以克服这些障碍，从而可以对复杂的产品混合物进行准确的定量。通过采用快速数据采集（每个光谱记录时间为2.0 s），我们证明了在线台式NMR可以指导流动中复杂硝化反应的优化。可以对四个重叠物种进行准确定量，从而能够生成可靠的DoE模型以及对动态实验进行准确评估。