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Abstract
In situ 1D NMR spectroscopic reaction monitoring allows detailed investigation of chemical kinetics and mechanism. Concentration versus time data are derived from a time series of NMR spectra. Each spectrum in the series is obtained by Fourier transform of the corresponding FID. When the spectrometer outputs FIDs recorded from multiple scans, the spectra benefit from an increase in signal-to-noise (S/N). However, this reduces the number of FIDs and, thus, kinetic data points. We report a simple alternative in which the same number of scans is acquired by the spectrometer, but each scan is saved independently. Signal averaging is then conducted by postacquisition processing. This leads to an increase in both the S/N and the number of kinetic data points and can avoid “overaveraging” effects. The entire series of single-scan FIDs spanning the reaction lifetime can be summed to yield a “total reaction spectrum” in which intermediates can be identified. The method can be applied in coherence with phase cycling to minimize spectral distortion during solvent signal suppression. Overall, the approach simplifies the preacquisition parameters to the estimation of the reaction duration and T1max and then the selection of the pulse angle, θ, and scan repetition time, τR, without the need to set the signal averaging before the experiment.
Original language | English |
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Pages (from-to) | 16586-16593 |
Journal | Journal of Organic Chemistry |
Volume | 89 |
Issue number | 22 |
Early online date | 1 Nov 2024 |
DOIs | |
Publication status | E-pub ahead of print - 1 Nov 2024 |
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Dive into the research topics of 'Simple Parameters and Data Processing for Better Signal-to-Noise and Temporal Resolution in In Situ 1D NMR Reaction Monitoring'. Together they form a unique fingerprint.Projects
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Boron: Beyond the Reagent
Engineering and Physical Sciences Research Council
1/05/23 → 30/04/28
Project: Research