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231226s2022 xx |||||o 00| ||eng c |
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|a 10.1002/mrc.5300
|2 doi
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|a pubmed24n1147.xml
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|a DE-627
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|a eng
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|a Steimers, Ellen
|e verfasserin
|4 aut
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|a Accurate measurements of self-diffusion coefficients with benchtop NMR using a QM model-based approach
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|c 2022
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|a Text
|b txt
|2 rdacontent
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|a ƒaComputermedien
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|a ƒa Online-Ressource
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|a Date Completed 08.11.2022
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|a Date Revised 04.01.2023
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|a published: Print-Electronic
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|a Citation Status MEDLINE
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|a © 2022 The Authors. Magnetic Resonance in Chemistry published by John Wiley & Sons Ltd.
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|a The measurement of self-diffusion coefficients using pulsed-field gradient (PFG) nuclear magnetic resonance (NMR) spectroscopy is a well-established method. Recently, benchtop NMR spectrometers with gradient coils have also been used, which greatly simplify these measurements. However, a disadvantage of benchtop NMR spectrometers is the lower resolution of the acquired NMR signals compared to high-field NMR spectrometers, which requires sophisticated analysis methods. In this work, we use a recently developed quantum mechanical (QM) model-based approach for the estimation of self-diffusion coefficients from complex benchtop NMR data. With the knowledge of the species present in the mixture, signatures for each species are created and adjusted to the measured NMR signal. With this model-based approach, the self-diffusion coefficients of all species in the mixtures were estimated with a discrepancy of less than 2 % compared to self-diffusion coefficients estimated from high-field NMR data sets of the same mixtures. These results suggest benchtop NMR is a reliable tool for quantitative analysis of self-diffusion coefficients, even in complex mixtures
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|a Journal Article
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|a Research Support, Non-U.S. Gov't
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|a PFG 1H NMR measurements
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|a benchtop NMR spectrometer
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|a quantum mechanical model-based approach
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|a Complex Mixtures
|2 NLM
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1 |
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|a Matviychuk, Yevgen
|e verfasserin
|4 aut
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1 |
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|a Holland, Daniel J
|e verfasserin
|4 aut
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| 700 |
1 |
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|a Hasse, Hans
|e verfasserin
|4 aut
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| 700 |
1 |
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|a von Harbou, Erik
|e verfasserin
|4 aut
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| 773 |
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|i Enthalten in
|t Magnetic resonance in chemistry : MRC
|d 1985
|g 60(2022), 12 vom: 29. Dez., Seite 1113-1130
|w (DE-627)NLM098179667
|x 1097-458X
|7 nnns
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| 773 |
1 |
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|g volume:60
|g year:2022
|g number:12
|g day:29
|g month:12
|g pages:1113-1130
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|u http://dx.doi.org/10.1002/mrc.5300
|3 Volltext
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