State 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.
University of Chinese Academy of Sciences, Beijing 10049, China.
Anal Chem. 2021 Jul 20;93(28):9697-9703. doi: 10.1021/acs.analchem.1c00831. Epub 2021 Jul 6.
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.
一种新的方法，浓度有序 NMR 光谱学（CORDY），是基于这样的原理提出的，即 NMR 峰面积与其相关的自旋数之比与指定化合物的浓度成正比。此外，还利用了不同化学基团的化学位移分布和线形特征的先验信息来缩小解空间。CORDY 生成一个具有化学位移在一个轴和浓度在另一个轴的伪二维 NMR 光谱，从而实现复杂样品中组分的分离和定量。该方法通过应用于三个样品-一个包含六种氨基酸的模型混合物、无糖红牛和人尿进行了验证。结果表明，CORDY 可以成功地分离当前研究中使用的样品中浓度维度上相差 2 个数量级的组分。此外，还发现 CORDY 与 DOSY（CORDY-DOSY）的组合在分辨率具有相似浓度或自扩散系数的分子时更有效。
