含氮芳香类药物的近红外及二维相关光谱分析

Structure analysis of aromatic medicines containing Nitrogen using near-infrared spectroscopy and generalized two-dimensional correlation spectroscopy

结合傅里叶变换近红外光谱法(FT-NIR)和二维相关分析(2D-correlation analysis)方法研究了含氮芳香类药物烟酰胺、对乙酰氨基酚、对氨基酚、烟酸在升温过程中的结构变化特征。4种芳香类药物随着温度升高(30℃～130℃),近红外光谱的特征峰在一维图上变化不明显,借助于二维相关分析,将一维近红外谱图拓展到二维,提高分辩率和可解释性。通过不同含氮芳香类药物近红外光谱及二维相关光谱的比较和分析,将这一类药物近红外吸收峰作了归属,研究了其结构特点。本文的研究更深入理解含氮芳香类药物,为进一步研究和使用提供参考。

Four aromatic medicines （ Acetaminophen; Niacinamide; P-Aminophenol; Nicotinic acid） containing Nitrogen were investigated by FT-NIR （Fourier transform near-infrared） spectroscopy and generalized two-dimensional （2D） correlation spectroscopy. The FT-NIR spectra were measured over a temperature range of 30 - 130℃. Combined near-infrared spectroscopy, generalized 2D correlation spectroscopy and references, the molecular structures （especially the hydrogen bond related with Nitrogen） of four aromatic medicines were analyzed, and NIR bands assignments were performed. The results will be helpful to the understanding of aromatic medicines containing Nitrogen and the utility of these substances.