A comprehensive description of the spin dynamics underlying the formation of Ortho-Deuterium Induced Polarization (ODIP) is presented. ODIP can serve as a tool for enhancing Nuclear Magnetic Resonance (NMR) signals of ²H nuclei, being important probes of molecular structure and dynamics. To produce ODIP, in the first step, the D₂ gas is brought to thermal equilibrium at low temperature, here 30 K, so that the ortho-component, corresponding to the total spin of the ²H nuclei equal to 0 and 2, is enriched, here to 92%. In the second step, the orthodeuterium molecule is attached to a substrate molecule using a suitable hydrogenation catalyst such that the symmetry of the two ²H nuclei is broken. As a result, the non-thermal spin order of orthodeuterium is converted into enhancement of observable NMR signals. In this work, we perform a theoretical study of ODIP and calculate the shape of ODIP spectra and their dependence on the magnetization flip angle. These results are compared with experiments performed for a number of substrates; good agreement between experimental and calculated ODIP spectra is found. We also discuss the performance of NMR techniques for converting anti-phase ODIP spectral patterns into in-phase patterns, which are more suitable for signal detection and for transferring ODIP to heteronuclei, here to ¹³C spins. Experimental procedures reported here allowed us to reach signal enhancement factors of more than 1000 for ²H nuclei in the liquid phase. These results are useful for extending the scope of spin hyperpolarization to the widely used ²H nuclei.

中文翻译：

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在正十二指肠诱发极化（ODIP）实验中的自旋动力学。

自旋动力学的形成底层的全面描述邻-Deuterium激发极化（ODIP）被呈现。ODIP可以用作增强² H核的核磁共振（NMR）信号的工具，是分子结构和动力学的重要探针。为了生产ODIP，第一步是将D ₂气体在低温（这里为30 K）下达到热平衡，以使与² H核的总自旋对应的等于0和2的邻位组分为丰富，这里达到92％。在第二个步骤中，将orthodeuterium分子用合适的氢化催化剂，使得两个的对称附接至底物分子²H核破裂。结果，正十二指肠的非热自旋顺序转化为可观察到的NMR信号的增强。在这项工作中，我们对ODIP进行了理论研究，并计算了ODIP光谱的形状及其对磁化翻转角的依赖性。将这些结果与针对多种底物进行的实验进行了比较。发现实验和计算的ODIP光谱之间具有良好的一致性。我们还讨论了将反相ODIP光谱图转换为同相图的NMR技术的性能，该方法更适合于信号检测以及将ODIP转移到异核（此处转变为¹³ C自旋）。此处报告的实验程序使我们对于^2的信号增强因子达到了1000以上液相中的H核。这些结果对于将自旋超极化的范围扩展到广泛使用的² H核很有用。