论 NMR 光谱连续和离散硬模型的唯一性

IF 1.7 3区化学 Q3 CHEMISTRY, MULTIDISCIPLINARY

Journal of Mathematical Chemistry Pub Date : 2024-09-16 DOI:10.1007/s10910-024-01673-x

Jan Hellwig, Klaus Neymeyr

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引用次数: 0

摘要

洛伦兹函数、高斯函数、沃伊特函数和伪沃伊特函数在核磁共振波谱的硬建模中发挥着重要作用。本文通过证明这些函数的线性独立性，展示了连续 NMR 硬模型在这些函数方面的唯一性。对于光谱由有限维向量表示的离散硬模型，本文给出了模型也是唯一的标准。

本文章由计算机程序翻译，如有差异，请以英文原文为准。

On the uniqueness of continuous and discrete hard models of NMR-spectra

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On the uniqueness of continuous and discrete hard models of NMR-spectra

Lorentz, Gauss, Voigt and pseudo-Voigt functions play an important role in hard modeling of NMR spectra. This paper shows the uniqueness of continuous NMR hard models in terms of these functions by proving their linear independence. For the case of discrete hard models, where the spectra are represented by finite-dimensional vectors, criteria are given under which the models are also unique.

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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.