Characterisation of hydrogen bond perturbations in aqueous systems using aquaphotomics and multivariate curve resolution-alternating least squares
Characterisation of hydrogen bond perturbations in aqueous systems using aquaphotomics and multivariate curve resolution-alternating least squares
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DOI：
10.1016/j.aca.2012.10.007
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发表时间：
2013-01-08
影响因子：
6.2
通讯作者：
Tsenkova, R.
中科院分区：
文献类型：
--
作者：
Gowen, A. A.;Amigo, J. M.;Tsenkova, R.
水光组学是一门新的学科，它提供了一个框架来理解由各种扰动引起的水结构变化，如温度变化或溶质的加入，使用近红外光谱（NIRS）。水相组学的主要目的之一是识别水带，作为未来吸收模式的主要坐标，用作生物标志物。这些波段是近红外光谱扰动的结果。曲线解析技术可以帮助解析和发现新的水带或确认已知的水带。本研究的目的是研究多元曲线分辨率-交替最小二乘（MCR-ALS）的应用，以表征各种扰动对水的近红外光谱在氢键方面的影响。为此，研究了温度变化和加入四种不同离子强度和刘易斯酸度的溶液（NaCI、KCI、MgCl2和AlCl3，浓度范围为0.2 ~ 1 mol L-1，步骤为0.2 mol L-1）所产生的扰动。所有盐溶液和纯水在温度范围为28至45℃时的透射光谱。我们发现，受温度扰动的水中存在三种不同的组分，它们对温度的依赖性不同。所研究的盐溶液在温度扰动方面表现出类似的趋势，而其MCR-ALS纯组分的峰位置根据所用盐的离子强度而变化。(C) 2012 Elsevier B.V.版权所有
Aquaphotomics is a new discipline that provides a framework for understanding changes in the structure of water caused by various perturbations, such as variations in temperature or the addition of solutes, using near infrared spectroscopy (NIRS). One of the main purposes of aquaphotomics is to identify water bands as main coordinates of future absorbance patterns to be used as biomarkers. These bands appear as consequence of perturbations in the NIR spectra. Curve resolution techniques may help to resolve and find new water bands or confirm already known bands. The aim of this study is to investigate the application of multivariate curve resolution-alternating least squares (MCR-ALS) to characterise the effects of various perturbations on the NIR spectra of water in terms of hydrogen bonding. For this purpose, the perturbations created by temperature change and the addition of four solutions of different ionic strength and Lewis acidity were studied (NaCI, KCI, MgCl2 and AlCl3, with concentrations ranging from 0.2 to 1 mol L-1 in steps of 0.2 mol L-1). Transmission spectra of all salt solutions and pure water were obtained at temperatures ranging from 28 to 45 degrees C. We have found that three distinct components with varying temperature dependence are present in water perturbed by temperature. The salt solutions studied exhibited similar trends with respect to the temperature perturbation, while the peak locations of their MCR-ALS pure components varied according to the ionic strength of the salt used. (C) 2012 Elsevier B.V. All rights reserved.