Beyond the SNR-resolution uncertainty principle: Optimized derivative fast Fourier transform for NMR diagnostics in medicine

IF 2 3区化学 Q3 CHEMISTRY, MULTIDISCIPLINARY

Journal of Mathematical Chemistry Pub Date : 2025-05-14 DOI:10.1007/s10910-025-01733-w

Dževad Belkić, Karen Belkić

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引用次数: 0

Abstract

The present study is on proton magnetic resonance spectroscopy (MRS), as it applies to tumor diagnostics in cancer precision medicine. The goal with the employed patients’ data, subjected to shape estimations alone with no fitting, is to reconstruct self-contained quantitative information of diagnostic relevance. This can be accomplished by proper evaluation of physical metabolites, especially cancer biomarkers (lactates, cholines, citrates,...). Such information is completely opaque in the encoded time signals, but can be transparent in the frequency domain. The optimized derivative fast Fourier transform (dFFT) can meet the challenge. The thorniest stumbling blocks in MRS are abundant overlapping resonances of low resolution and poor signal-to-noise ratio (SNR). Attempts to increase resolution are marred by decreased SNR. The long-sought strategy of MRS, simultaneous improvement of resolution and SNR, is achievable by the optimized dFFT. With the implied aid to decision-making, this is illustrated for ovarian MRS data encoded from benign and malignant human biofluid samples.

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超越信噪比分辨率不确定原理：用于医学核磁共振诊断的优化导数快速傅立叶变换

质子磁共振波谱（MRS）技术在肿瘤精准医学中的应用前景十分广阔。目标与受雇患者的数据，受形状估计单独没有拟合，是重建诊断相关性的自包含的定量信息。这可以通过适当评估身体代谢物，特别是癌症生物标志物（乳酸盐、胆碱、柠檬酸盐等）来实现。这些信息在编码的时间信号中是完全不透明的，但在频域可以是透明的。优化后的导数快速傅里叶变换（dFFT）可以应对这一挑战。磁共振成像最棘手的障碍是大量低分辨率的重叠共振和较差的信噪比。提高分辨率的尝试会受到信噪比降低的影响。优化后的dFFT实现了MRS长期追求的策略，即同时提高分辨率和信噪比。与隐含的辅助决策，这是说明从良性和恶性人类生物液样本编码卵巢MRS数据。

本文章由计算机程序翻译，如有差异，请以英文原文为准。

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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.