近红外光谱量子化学模拟的最新前沿——聚合物、生物分子、水性基质和手持式光谱仪仪器差异的解释

NIR News Pub Date : 2021-11-16 DOI:10.1177/09603360211059285
J. Grabska
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引用次数: 3

摘要

近红外(NIR)光谱分析在过去的几十年里发展迅速,今天对学术、工业和机构实验室具有不可思议的价值。这些发展与仪器和小型化的发展以及多变量分析方法密切相关。来自应用领域对近红外光谱技术发展的强烈刺激,促使该技术向着一神论的目标发展。相比之下,较少积极探索的是近红外光谱的基础。近红外光谱中包含的许多信息仍然不容易用于基础研究。近年来,计算化学方法在近红外光谱中的应用取得了可喜的进展。本文对该技术的研究现状进行了综述。最近取得的成就的范围更接近具有挑战性的现实问题,例如分析分子与基质的相互作用,包括水环境。特别注意解释使用不同技术和光学解决方案的小型化近红外光谱仪之间仪器差异的化学因素。计算化学方法在揭示复杂分子(如生物分子和聚合物)复杂的近红外光谱特征方面的适用性也应得到强调。
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Current frontiers in quantum chemical simulations of NIR spectra – Polymers, biomolecules, aqueous matrix and interpretation of instrumental difference of handheld spectrometers
Analytical near-infrared (NIR) spectroscopy has developed rapidly over the past few decades and is today of incredible value for academic, industrial and institutional laboratories. These developments are closely related to the development of instruments and miniaturization, as well as the methods of multivariate analysis. The strong stimulus for the development of NIR spectroscopy originating from the application field resulted in the advancement of this technique to suite unitarian goals. By contrast, less actively explored have been the foundations of NIR spectroscopy. Much of the information contained in the NIR spectrum is still not easily accessible for the purpose of basic research. In the past few years, a promising development has been made in application of the methods of computational chemistry to NIR spectroscopy. In this article, the current frontier of this advancement is summarized. The scope of the recent accomplishments shifts closer to the challenging real-life problems, such as interactions of the analysed molecules with the matrix, including the aqueous environment. Particular attention was given to the interpretation of the chemical factors underlying instrumental differences between miniaturized NIR spectrometers using different technology and optical solutions. The applicability of the methods of computational chemistry to unravel intricate NIR spectral features of complex molecules such as biomolecules and polymers should be highlighted as well.
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Selected References DIARY Diary Meeting of the International Association of Spectral Imaging (IASIM-2024) Selected References
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