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    指紋圖譜相似度新算法的研究

    2008-06-19

    摘  要:為了減小夾角余弦法或相關系數法在色譜指紋圖譜分析中的誤差,提出了峰面積權值非均一性進行相似度計算的新方法。夾角余弦法或相關系數法在色譜指紋圖譜分析中存在一定的局限性,通過一個實例及折線圖可以看出此二方法與現實情況不相符,另則此二方法對濃度的變化不敏感,對計算結果帶來較大的誤差。夾角余弦法、相關系數法與數據線性比例沒有關系,化學成分比例不變,但其總量變化,則此二者難以體現這種變化;新的算法夠體現這種化學成分比例的變化,新方法適合于與總量有關的中藥與香精香料的質量分析。   關鍵詞:香精香料;指紋圖譜;相似度;質量控制;化學計量學   中圖分類號:O242.1;TP751        文獻標識碼:A          文章編號:1672-4984(2008)03-0141-04   Research on calculation of similarity of fingerprint chromatogram   YANG Zhong-min1, Li Zhong-min1, ZHAO Yue-li1, DENG Lai-hong2, ZONG Zhao-qi1, ZHAO An3   (1.China Tobacco Shandong Industrial Corporation Technical Station of Tengzhou,Tengzhou 277500,China; 2.China Tobacco Shandong Industrial Corporation,Jinan 250013,China; 3.China Tobaceo Shandong Industrial Technical Station of Qingzhou,Qingzhou 262500,China)   Abstract: In order to reduce error of vectorial angle method or the correlation method in the chromatographic fingerprints analysis, a new method on calculation of similarity that assign the different weight according to different size of the peak area was proposed. Vectorial angle method or correlation method has certain limitation in the chromatographic fingerprints analysis. An example and fold line chart proved that they do not conform to the reality. Moreover, the two methods are insensitive to the thickness change and they brings large errors to the computed result. Vectorial angle method and correlation method do not have the relations with the data linearity. Chemical composition’s proportion does not change but its total quantity changes and they are very difficult to display these changes. The new method can do these and it suits in chromatographic fingerprints analysis of the traditional Chinese medicine and the essence spice.   Key words: Flavor and perfume; Chromatogram fingerprint; Similarity; Quality control; Chemic-metrology   Editor:liyan


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    香精香料;指紋圖譜;相似度;質量控制;化學計量學 相關
     
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