Optimized derivative fast Fourier transform: Splitting singlet-appearing resonances to genuine multiplets in ovarian NMR spectra from encoded time signals

IF 1.7 3区 化学 Q3 CHEMISTRY, MULTIDISCIPLINARY
Dževad Belkić, Karen Belkić
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Abstract

We address the demanding J-spectroscopy part of nuclear magnetic resonance (NMR) for encoded time signals. In the fast Fourier transform (FFT), the J-coupled multiplets are mostly unresolved even with strong magnetic fields (e.g. 600 MHz, 14.1T). The problem is further exacerbated by minuscule chemical shift bands hosting such multiplets. Derivative estimations might be tried as an alternative strategy. However, too tightly overlapped resonances require higher-order derivative estimations. These, in turn, uncontrollably enhance the reconstruction instabilities. Hence, a robust optimizing stabilizer is needed. It is provided by the optimized derivative fast Fourier transform, which simultaneously increases resolution and reduces noise. We presently demonstrate that higher-orders (up to 15) of this processor can accurately resolve the J-coupled multiplets into their genuine components hidden within the singlet-appearing resonances in the FFT spectra. This is exemplified with the challenging two triplets (taurine, myo-inositol lying within only 0.02 ppm) for time signals encoded by ovarian NMR spectroscopy from a patient’s excised cancerous cyst fluid specimen.

优化的导数快速傅立叶变换:从编码的时间信号中分裂卵巢核磁共振光谱中出现的单重共振到真正的多重共振
我们解决了核磁共振(NMR)对编码时间信号要求很高的j谱部分。在快速傅里叶变换(FFT)中,即使在强磁场(例如600 MHz, 14.1T)下,j耦合多态也大多无法解析。承载这种多重态的微小化学位移带进一步加剧了这个问题。可以尝试导数估计作为一种替代策略。然而,过于紧密重叠的共振需要高阶导数估计。这些反过来又不可控制地增加了重建的不稳定性。因此,需要一个鲁棒优化稳定器。通过优化的导数快速傅立叶变换,在提高分辨率的同时降低了噪声。我们目前证明,该处理器的高阶(高达15阶)可以准确地将j耦合多态分解为隐藏在FFT光谱中单线共振中的真实分量。这是具有挑战性的两个三胞胎(牛磺酸,肌醇含量仅为0.02 ppm)的例子,通过卵巢核磁共振光谱从患者切除的癌性囊肿液体标本中编码时间信号。
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来源期刊
Journal of Mathematical Chemistry
Journal of Mathematical Chemistry 化学-化学综合
CiteScore
3.70
自引率
17.60%
发文量
105
审稿时长
6 months
期刊介绍: The Journal of Mathematical Chemistry (JOMC) publishes original, chemically important mathematical results which use non-routine mathematical methodologies often unfamiliar to the usual audience of mainstream experimental and theoretical chemistry journals. Furthermore JOMC publishes papers on novel applications of more familiar mathematical techniques and analyses of chemical problems which indicate the need for new mathematical approaches. Mathematical chemistry is a truly interdisciplinary subject, a field of rapidly growing importance. As chemistry becomes more and more amenable to mathematically rigorous study, it is likely that chemistry will also become an alert and demanding consumer of new mathematical results. The level of complexity of chemical problems is often very high, and modeling molecular behaviour and chemical reactions does require new mathematical approaches. Chemistry is witnessing an important shift in emphasis: simplistic models are no longer satisfactory, and more detailed mathematical understanding of complex chemical properties and phenomena are required. From theoretical chemistry and quantum chemistry to applied fields such as molecular modeling, drug design, molecular engineering, and the development of supramolecular structures, mathematical chemistry is an important discipline providing both explanations and predictions. JOMC has an important role in advancing chemistry to an era of detailed understanding of molecules and reactions.
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