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化学进展 2015, Vol. 27 Issue (2/3): 242-250 DOI: 10.7536/PC140803 前一篇   后一篇

• 综述与评论 •

近红外光谱水光谱组学

樊梦丽, 赵越, 刘言, 蔡文生, 邵学广*   

  1. 南开大学化学学院 天津 300071
  • 收稿日期:2014-08-01 修回日期:2014-10-01 出版日期:2015-03-15 发布日期:2014-12-22
  • 通讯作者: 邵学广 E-mail:xshao@nankai.edu.cn
  • 基金资助:

    国家自然科学基金项目(No.21175074)资助

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Aquaphotomics of Near Infrared Spectroscopy

Fan Mengli, Zhao Yue, Liu Yan, Cai Wensheng, Shao Xueguang*   

  1. College of Chemistry, Nankai University, Tianjin 300071, China
  • Received:2014-08-01 Revised:2014-10-01 Online:2015-03-15 Published:2014-12-22
  • Supported by:

    The work was supported by the National Natural Science Foundation of China (No. 21175074).

水是生命体系的主要成分。"水光谱组学(aquaphotomics)"是指以生命体系中的水作为研究对象,利用光谱技术探测水分子在不同环境下的结构变化,在分子水平上反映生命体系中水分子与其他分子的相互作用或水在生命体系中的功能。近红外光谱水光谱组学可利用扰动因素(通常包括浓度、温度、压力,也可指溶液中加入的其他组分)对水的近红外光谱的影响,借助多元分析方法研究光谱中的谱峰变化,实现生命体系中水的非侵入式监控,从而对生命体系进行分析。本文对近红外光谱水光谱组学的概念、研究内容、研究方法与应用进行了总结与评述。

关键词： 水光谱组学, 近红外光谱, 水, 温度

Water is one of the main components in life system. Taking water molecules in life system as an object, aquaphotomics studies the structural changes of water with perturbations on the system by using spectroscopic techniques. Therefore, aquaphotomics understands the interaction of water with other molecules or the function of water in life systems on molecular level. Aquaphotomics of near infrared spectroscopy focuses on studying the effect of perturbations on the near infrared spectrum of water by multivariate analysis methods. Perturbations generally include the variation of concentrations, temperature, pressure, etc., and can be achieved by adding extra components to a solution or even illumination. Diseases or damages of a life system can also be known as a perturbation. Multivariate analysis methods are used to analyze the spectra acquired under the defined perturbation for extracting the water absorbance patterns (WAPs) in the spectra. Then the WAPs, i.e., the perturbation-induced variation in the spectra can be used to investigate the biological systems. As a result, a non-invasive monitoring of life systems can be achieved by using the technique. The concept, research contents, methods and applications of aquaphotomics of near infrared spectroscopy are summarized in this paper.

Contents
1 Introduction
2 Aquaphotomics
2.1 Concept
2.2 Aquaphotome
2.3 Water absorbance parrerns
2.4 Extended water mirror approach
3 Methods
3.1 PCA
3.2 PLS
3.3 EFA
3.4 MCR-ALS
3.5 2DCOS
4 Applications
4.1 Material structure
4.2 Quantitative determination
4.3 Disease diagnosis
5 Conclusion

Key words: aquaphotomics, near infrared spectroscopy, water, temperature

中图分类号: 

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摘要

近红外光谱水光谱组学