Steady spectra of supreme resolution and lowest noise in high-order optimized derivative fast Fourier transform for ovarian NMR spectroscopy

IF 1.7 3区化学 Q3 CHEMISTRY, MULTIDISCIPLINARY

Journal of Mathematical Chemistry Pub Date : 2024-06-28 DOI:10.1007/s10910-024-01643-3

Dževad Belkić, Karen Belkić

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Abstract

The optimized derivative fast Fourier transform (dFFT) simultaneously increases resolution and reduces noise in spectra reconstructed from encoded time signals. The pertinent applications have recently been published for time signals encoded with and without water suppression by in vitro and in vivo magnetic resonance spectroscopy (MRS). Even with the employed lower derivative orders, genuine resonances were narrowed, their intensities enhanced and the background baselines flattened. This unequivocally separated many overlapped peaks that are the thorniest problem in data analysis by signal processing. However, it has been common knowledge that higher-order derivative spectra quickly deteriorate with the increased derivative order. The optimized dFFT can challenge such findings. An unprecedented resilience of this processor to derivative-induced distortions is presently demonstrated for high derivative orders (up to 20). The salient illustrations are given for the water residual, lactate quartet and lactate doublet alongside their close surroundings. These applications of diagnostic relevance for patients with cancer are reported for time signals encoded with water suppression by in vitro proton MRS of human ovary.

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用于卵巢核磁共振波谱的高阶优化导数快速傅立叶变换具有最高分辨率和最低噪声的稳定光谱

优化的导数快速傅里叶变换（dFFT）可同时提高分辨率并降低编码时间信号重建光谱的噪声。相关应用最近已发表在体外和体内磁共振波谱（MRS）上，用于有水抑制和无水抑制的时间编码信号。即使采用较低的导数阶数，真正的共振也被缩小，其强度增强，背景基线变平。这明确分离了许多重叠峰，而这些重叠峰是信号处理数据分析中最棘手的问题。然而，众所周知，高阶导数光谱会随着导数阶数的增加而迅速恶化。经过优化的 dFFT 可以挑战这一结论。目前，该处理器对高导数阶（最多 20 阶）导数引起的失真具有前所未有的适应能力。突出的例子包括水残留、乳酸四元组和乳酸二元组以及它们周围的环境。这些应用对癌症患者的诊断具有重要意义，并通过人体卵巢的体外质子 MRS 对水抑制的时间信号进行了编码。

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来源期刊

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.