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Genetic Algorithm Optimized Triply Compensated Pulses in NMR Spectroscopy

机译:遗传算法优化NMR光谱中的三重补偿脉冲

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摘要

Sensitivity and resolution in NMR experiments are affected by magnetic field inhomogeneities (of both external and RF), errors in pulse calibration, and offset effects due to finite length of RF pulses. To remedy these problems, built-in compensation mechanisms for these experimental imperfections are often necessary. Here, we propose a new family of phase-modulated constant-amplitude broadband pulses with high compensation for RF inhomogeneity and heteronuclear coupling evolution. These pulses were optimized using a genetic algorithm (GA), which consists in a global optimization method inspired by Nature’s evolutionary processes. The newly designed π and π/2 pulses belong to the ‘Type A’ (or general rotors) symmetric composite pulses. These GA-optimized pulses are relatively short compared to other general rotors and can be used for excitation and inversion, as well as refocusing pulses in spin-echo experiments. The performance of the GA-optimized pulses was assessed in Magic Angle Spinning (MAS) solid-state NMR experiments using a crystalline U – 13C, 15N NAVL peptide as well as U – 13C, 15N microcrystalline ubiquitin. GA optimization of NMR pulse sequences opens a window for improving current experiments and designing new robust pulse sequences.
机译:NMR实验中的灵敏度和分辨率受(外部和RF的)磁场不均匀性,脉冲校准误差以及由于RF脉冲长度有限而引起的偏移效应的影响。为了解决这些问题,通常需要针对这些实验缺陷的内置补偿机制。在这里,我们提出了一个新系列的相位调制恒定幅度宽带脉冲,它对射频不均匀性和异核耦合演化具有高补偿。这些脉冲是使用遗传算法(GA)进行优化的,该算法包含一种受自然界进化过程启发的全局优化方法。新设计的π和π/ 2脉冲属于“ A型”(或通用转子)对称复合脉冲。与其他普通转子相比,这些经过GA优化的脉冲相对较短,可用于激发和反演以及自旋回波实验中的重新聚焦脉冲。在Magic Angle Spinning(MAS)固态NMR实验中,还使用了结晶的U – 13 C, 15 N NAVL肽,评估了GA优化脉冲的性能。作为U – 13 C, 15 N微晶遍在蛋白。 GA优化NMR脉冲序列为改善当前实验和设计新的稳健脉冲序列打开了一个窗口。

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