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首页> 外文期刊>The journal of physical chemistry, A. Molecules, spectroscopy, kinetics, environment, & general theory >Self-Modeling Curve Resolution Study of Temperature-Dependent Near-Infrared Spectra of Water and the Investigation of Water Structure
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Self-Modeling Curve Resolution Study of Temperature-Dependent Near-Infrared Spectra of Water and the Investigation of Water Structure

机译：温度相关水的近红外光谱自建模曲线分辨率研究及水结构研究

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摘要

A self-modeling curve resolution method called Simplisma is used to investigate the 1300-1600 nm near-infrared region of the water spectrum. The most specific wavelengths of the analytes present are identified through the ratios of the standard deviations to the means of spectroscopic variations for all of the wavelengths. Without any prior knowledge about the system or supplementary experimental data, we demonstrate that only two species are enough to represent more than 99% of the original data with at least one additional spectroscopically identifiable component. The features of the species and their concentration profiles are calculated. The results are discussed in light of several previous spectroscopic and theoretical studies of water. It is found that a quasi-lattice model with broken hydrogen bonds is highly supported by the present study.
机译：使用一种称为Simplisma的自建模曲线解析方法来研究1300-1600 nm的水域近红外区域。通过所有波长的标准偏差与光谱变化均值之比，可以确定存在的分析物的最特定波长。在没有任何有关系统或补充实验数据的先验知识的情况下，我们证明只有两个物种足以代表原始数据的99％以上，并具有至少一个其他可光谱识别的成分。计算物种的特征及其浓度分布。根据先前对水的一些光谱学和理论研究讨论了结果。发现本研究高度支持具有断裂氢键的准晶格模型。

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