TY - JOUR
T1 - Quantitative density operator analysis of correlation spectroscopy NMR experiments
AU - Chen, Fengfang
AU - Lai, Shengrong
AU - Cai, Honghao
AU - Wei, Zhiliang
AU - Ke, Hanping
AU - Chen, Lin
AU - Lin, Liangjie
N1 - Funding Information:
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). Acknowledgements
Funding Information:
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.
Publisher Copyright:
© 2020, Institute of Chemistry, Slovak Academy of Sciences.
PY - 2020/10/1
Y1 - 2020/10/1
N2 - 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.
AB - 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.
KW - Correlation spectroscopy
KW - Density operator
KW - Nuclear magnetic resonance spectroscopy
KW - Quantification
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U2 - 10.1007/s11696-020-01197-z
DO - 10.1007/s11696-020-01197-z
M3 - Article
AN - SCOPUS:85085567583
SN - 0366-6352
VL - 74
SP - 3641
EP - 3649
JO - Chemical Papers
JF - Chemical Papers
IS - 10
ER -