NMR for Mixture Analysis: Concentration-Ordered Spectroscopy
Bin Yuan1,2, Zhiming Zhou1,2, Bin Jiang1,2
1State Key Laboratory of Magnetic Resonance and Atomic and Molecular Physics, National Center for Magnetic Resonance in Wuhan, Wuhan Institute of Physics and Mathematics, Innovation Academy for Precision Measurement Science and Technology, Chinese Academy of Sciences-Wuhan National Laboratory for Optoelectronics, Huazhong University of Science and Technology, Wuhan 430071, China.
Abstract:
A novel approach, concentration-ordered NMR spectroscopy (CORDY), is being proposed based on the principle that the ratio of the NMR peak area to its associated number of spins is proportional to the concentration of the assigned compound. Besides, prior information of chemical shift distribution and line shape characteristics of different chemical groups is utilized to shrink the solution space. CORDY generates a pseudo-two-dimensional NMR spectrum with chemical shifts in one axis and concentrations in the other, resulting in both separation and quantitation of components in complex samples. The method was validated by application to three samples-a model mixture containing six amino acids, sugar-free Red Bull, and human urine. It was demonstrated that CORDY could successfully separate the components with up to 2 orders of magnitude in the concentration dimension for the samples used in the current study. In addition, a combination of CORDY and DOSY (CORDY-DOSY) has been found to be more efficient in resolving the molecules with similar concentrations or self-diffusion coefficients.
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