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石膏红外图谱鉴定研究
引用本文:闫蔚,曾柏淋,孟江,王淑美,梁生旺.石膏红外图谱鉴定研究[J].光谱学与光谱分析,2016(7):2098-2103.
作者姓名:闫蔚  曾柏淋  孟江  王淑美  梁生旺
作者单位:广东药科大学中药学院,国家中医药管理局中药数字化质量评价技术重点研究室,广东高校中药质量工程技术研究中心,广东 广州 510006
基金项目:国家中医药管理局中医药行业科研专项项目(201207004-7)
摘    要:建立硫酸盐类矿物药材石膏的红外光谱指纹图谱,并建立三种硫酸盐类矿物药材的聚类分析模型。用傅里叶变换红外光谱仪测定煅石膏、石膏、芒硝等矿物药的红外光谱,以一阶导数光谱图谱结合聚类分析的方法研究三种硫酸盐类矿物药材的内在组合关系;通过测定不同产地和批次石膏药材样品的红外光谱,并以存在的共有峰为基准建立石膏的对照红外指纹图谱,采用相关系数法和夹角余弦法评价药材样品红外图谱与对照指纹图谱的相似度。在中红外区间,三种硫酸盐类矿物药材的原红外光谱谱图和一阶导数光谱谱图的峰数、峰位、峰形和峰强存在差异,结合一阶导数红外光谱和聚类分析,成功划分石膏和煅石膏一类,芒硝为一类;24批石膏样品红外指纹图谱相似度大于0.980 0。本方法操作简便,专属性强,利用红外指纹图谱法结合聚类分析,为石膏的规范监管提供快速准确的新鉴别方法。

关 键 词:硫酸盐类矿物药  石膏  傅里叶变换红外光谱  聚类分析

Study on the Identification of Gypsum Fibrosum with FTIR
Abstract:To establish a new identification method of Gypsum Fibrosum with FTIR and analyze different kinds of the sulfate mineral medicine with clustering method .With the use of FTIR ,identify different kinds of sulfate mineral medicine ,such as gypsum fibrosum ,gypsum ustum and natrii sulfas ,in addition ,clustering method and first derivative spectra are used to analyze the intrinsic relationship in these kinds of sulfate mineral medicine .What’s more ,24 batches of Gypsum Fibrosum samples which from different production are analyzed with FTIR ;then the spectrum control fingerprint with pattern is established with common peaks ;at last the similarity between the simple spectrum fingerprint and the spectrum control fingerprint is calculated with angle cosine value and correlation coefficient .There are distinctions about the wave number ,the peak position ,the spike and the peak intensity in the infrared spectroscopy and first derivative spectra .Therefore ,the sulfate mineral medicine is divided into two main regions with the based on these clusters :put the gypsum fibrosum and gypsum ustum in the same class ,the natrii sulfas in the other class .Between 400 and 4 000 cm -1 ,the experiment showed that 24 batches of samples were more than 0.980 0 .Provide a new ,rapid and specificity method for identification and standard of gypsum fibrosum and build a successful cluster analysis about the sulfate mineral medicine .
Keywords:Sulfate mineral medicine  Gypsum fibrosum  FTIR  Clustering method
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