Abstract
Nuclear magnetic resonance (NMR) spectroscopy, also known as magnetic resonance spectroscopy, is a preeminent and noninvasive analytical technique that provides detailed information about the structure, dynamics, reaction state, and chemical environment of molecules. The development of NMR spectroscopy has led to the awarding of many Nobel Prizes, and today NMR spectroscopy serves as an important and irreplaceable tool in physics and chemistry. Two-dimensional (2D) NMR is effective at separating resonances which have similar chemical shifts, although the interpretation of 2D spectra can be challenging. A systematic density operator-based derivation will aid the understanding of the quantitative mechanism of 2D NMR spectroscopy and the interpreting of outcomes of 2D NMR experiments. Therefore, in this study, we systematically analyzed and compared the quantitative basis of 2D and 1D NMR. Meanwhile, as a proof of principle, simulations using the FID Appliance software toolkit were performed and interpreted using a brain phantom, a popular model for studying brain metabolites. The scheme shown in this paper will facilitate the understanding of quantitative 2D NMR spectroscopic analyses in chemistry and biology.
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Acknowledgements
This work was supported by the National Natural Science Foundation of China under Grant 11705068, the Natural Science Foundation of Fujian Province of China under Grant 2017J05011, 2016J01674, and the Young-Teacher-Oriented Education and Scientific Research Foundation of Fujian Province of China under Grant JAT160542.
Funding
This work was supported by the National Natural Science Foundation of China under Grant 11705068 (study and collection), the Natural Science Foundation of Fujian Province of China under Grant 2017J05011 (writing), 2016J01674 (writing), and the Young-Teacher-Oriented Education and Scientific Research Foundation of Fujian Province of China under Grant JAT160542 (analysis and interpretation of data).
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FC and SL involved in manuscript writing and revision work. HC took part in manuscript writing, correction, project setup, and management. ZW involved in NMR experiment measurement. HK took part in project setup and management. LC and LL involved in manuscript correction.
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Fengfang Chen declares that she has no conflict of interest, Shengrong Lai declares that he has no conflict of interest, and Honghao Cai declares that he has no conflict of interest. Zhiliang Wei declares that he has no conflict of interest. Hanping Ke declares that he has no conflict of interest. Lin Chen declares that he has no conflict of interest; Liangjie Lin declares that he has no conflict of interest.
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Chen, F., Lai, S., Cai, H. et al. Quantitative density operator analysis of correlation spectroscopy NMR experiments. Chem. Pap. 74, 3641–3649 (2020). https://doi.org/10.1007/s11696-020-01197-z
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DOI: https://doi.org/10.1007/s11696-020-01197-z