Chemometrics for spectroscopic analysis
Chemometrics for spectroscopic analysis
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光谱分析化学计量学
DOI：
10.1007/s00216-002-1573-7
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发表时间：
2003
影响因子：
4.3
通讯作者：
T. Hasegawa
中科院分区：
文献类型：
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作者：
T. Hasegawa
化学计量学在三十多年前首次被引入光谱领域，以便对观测光谱中的隐含数据进行定量和精确的分析。第一个划时代的成功是近红外(NIR)光谱的分析，这对各个领域以及光谱界产生了巨大的影响。在引入化学计量学之前，近红外光谱被认为是一种没有用的技术，因为物质对近红外光的吸收通常非常弱，而且吸收变化太小，无法评估样品的浓度。自从K.Norris产生了这样一个想法，即通过考虑来自多个波长的大量信息来评估如此微小的光谱变化，新的光线突然投射到了以前沉睡的巨型近红外上[1]。从这个意义上说，化学计量学在光谱学中起着非常重要的作用。事实上，近红外光谱与化学计量学相结合的技术长期以来的主要目的就是对光谱进行“定标”和“分类”。这一概念受到了许多分析化学家的欢迎，并已广泛用于化工产品的在线分析和工厂的水果选择。然而，这个分析概念在很大程度上是面向特定应用的，很少有物理化学家对它感兴趣，因为目的有限。
Chemometrics was first introduced into spectroscopic fields more than three decades ago, so that implicit data in observed spectra could be analyzed quantitatively and precisely. The first epoch-making success was the analysis of near-infrared (NIR) spectra, which had a great impact on various fields as well as spectroscopic communities. NIR spectroscopy was believed to be an non-useful technique before the introduction of chemometrics, since the absorption of NIR light by matter is very weak generally, and the absorption change is too small to enable evaluation of the concentration of the sample. Since K. Norris hit upon the idea that such a minute spectroscopic changes would be evaluated by taking much information from many wavelengths into account, new light was suddenly shed on NIR, that had previously been a sleeping giant [1]. In this sense, chemometrics played a very important role in spectroscopy. In fact, the main purpose of the combination technique of NIR spectroscopy and chemometrics has for a long time been spectroscopic “calibration” and “classification”. This concept was welcomed by many analytical chemists, and it has widely been used for online analyses of chemical products and fruit selection in factories. Nevertheless, this analytical concept is heavily oriented to specific applications, and very few physical chemists have been interested in it, since the purpose is limited.