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Issue 4, 2020
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Multivariate analysis of inline benchtop NMR data enables rapid optimization of a complex nitration in flow

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Abstract

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.

Graphical abstract: Multivariate analysis of inline benchtop NMR data enables rapid optimization of a complex nitration in flow

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Supplementary files

Article information


Submitted
05 Feb 2020
Accepted
21 Feb 2020
First published
21 Feb 2020

This article is Open Access

React. Chem. Eng., 2020,5, 677-684
Article type
Paper

Multivariate analysis of inline benchtop NMR data enables rapid optimization of a complex nitration in flow

P. Sagmeister, J. Poms, J. D. Williams and C. O. Kappe, React. Chem. Eng., 2020, 5, 677
DOI: 10.1039/D0RE00048E

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