近红外光谱NIR在分子结构、分子间相互作用研究的应用进展.ppt

1.对存储的两张谱图进行差减，将透光率标度换算为吸光度，选择要差减组分的一个不受或基本上不受其他组分影响的独立峰，计算出它的吸光度。根据吸光度加和性原理，从混合谱图中各点处的总吸光度中减去欲差减组分的吸光度之后，再将谱图的吸光度标度重新换成透光率标度，便得到欲要的纯组分光谱图。简单说：就是用已测得的（A＋B）混合物的红外光谱减去已知物A的红外光谱（其中A谱不受B谱的影响），即得到纯未知物B的红外光谱。 2.利用红外操作软件中数据处理菜单的导数（derivative）命令，将红外光谱转化为一阶导数光谱或二阶导数光谱+通过二阶导数谱可以找出原光谱中所有的吸收峰、肩峰的准确位置，所以二阶导数谱在数据处理中比一阶导数谱更有用 3.另外一种可以把峰分开的方法 2D相关技术： * Water has very strong absorption in the MIR region and, hence,NIR spectroscopy has often been applied for the study of pure water and aqueous solutions. * * * * Advances in Molecular Structure and Interaction Studies Using NearInfrared Spectroscopy 近红外光谱NIR在分子结构、 分子间相互作用研究的应用进展 Introduction of NIR Spectroscopy  #1. Brief History 1880s 1930s 1940s 1950s However， insufficient spectrometers suitable for the NIR region difficulty in the spectral analysis  1960s An agricultural engineer -- Karl Norris -- “father of NIR spectroscopy” 1970s-1990s Chemometric -- 2D correlation analysis ， quantum chemical calculations. 近红外区的波段范围为12500?4000 cm?1 (800?2500 nm) ， 近红外区域是由电子跃迁加上振动和转动跃迁引起的，它也是倍频和组频区。  #2. Principles of NIR Spectroscopy  Near-infrared (NIR) spectral region: 12500?4000 cm?1 (800?2500 nm) NIR spectroscopy is concerned with both electronic and vibrational transitions. both overtones and combination modes.   NIR stimulates studies on overtones and combination modes and their anharmonicities molecular structures, interactions, reactions, and properties.  NIR absorption band intensities are much weaker than those of MIR.  Some bands due to overtones and combination modes overlap each other. Bands ascribed to functional groups (e.g., OH, CH, NH)containing a hydrogen atom dominate the NIR spectra. XH stretching bands (X = O,N) are better separated in the NIR region than MIR. The shift for the overtone bands is much larger than that of