中药三维荧光指纹图谱数据库的构建

Structuring of Chinese traditional medicines three-dimension fluorescence fingerprint spectrum database

为达到对中药材进行质量控制和真伪鉴别的目的,严格遵照合理制定的药材前处理方案和使用相同的仪器及扫描条件参数,得到了200余种国家标准对照药材的三维荧光光谱,同时设计了检索程序的算法和数据库的结构。主要包括如下过程:首先严格按照同标准光谱一致的实验条件和试验方法得到待检药材的三维荧光光谱,然后通过查找荧光主峰位置和计算峰位偏差对数据库中的所有标准荧光指纹图谱进行首次筛选,符合条件的进入新的记录集R_3;然后逐点统计荧光强度偏差,并设定适当的阈值,完成2次筛选并将小于设定阈值的记录存入新的记录集R_4,最后按相似度从高到低对记录集R_4进行排序,返回记录集中的首记录即为药材名称,如果记录集R_4为空,说明数据库中没有包含待检中药的指纹图谱,或者待检中药材为不合格药材。本检索程序在严格按照标准操作的情况下,检索准确率可达70%以上。程序的使用可参照流程图。

In order to carryout quality control and identifiation to Chinese Traditional Medicines, Formulated pretreatment scheme of Chinese herbal medicines was strictly obeyed and same insmunent and scanning parameters were adopted.Based on that, three-dimensional fluorescent spectra of more than 200 familiar standard control medicinal materials were obtained. Arithmetic of searching program and structure of database were designed. Main courses included are as follow. Firstly, obtain three-dimensonal flourscent spectrum of nnder test meidicine by scanning it under the same experimental condition and programe as standard spectra.secondly, Through seeking main peaks of fluorescence spectra and calculating peak site deviation, firstly filter about all standard spectra was accomplished, and the eligibles enter into new recordset R3. Then, counting fluorescence intensity deviation point by point, setting appropriate threshold values, secondly filter was accomplished and save the records less than threshold into new recordset R4. Finally, sort recordset R4 according similarities from high to low and then first record in recordset returned is the medicine name under test. If recordset R4 is Null,it indicates that the medicine under test is not included into the database or unqualified product. If all manipulations are strictly obeyed pretreatment scheme, retrieval accuracy rate can reach 70 percent. Specific can consult flow chart.