色谱峰纯度检查中的统计概率估计

中国临床药理学与治疗学 ›› 2006, Vol. 11 ›› Issue (8): 947-951.

色谱峰纯度检查中的统计概率估计

尚尔鑫, 相秉仁

中国药科大学分析测试中心, 南京 210009, 江苏

收稿日期:2006-04-25 修回日期:2006-05-29 出版日期:2006-08-26 发布日期:2020-11-05
通讯作者: 相秉仁,男, 教授, 博士生导师, 研究方向:药物分析, 计算药学。Tel:025-83271180 E-mail:lcwangxbr@yahoo.com.cn
作者简介:尚尔鑫, 男, 博士研究生, 研究方向:计算药学。Tel:025-83271180 　E-mail:shex@sina.com

Probability estimation in chromatographic peak purity test

SHANG Er-xin, XIANG Bing-ren

Center for Instrumental Analysis, China Pharmaceutical University , Nanjing 210009 , Jiangsu, China

Received:2006-04-25 Revised:2006-05-29 Online:2006-08-26 Published:2020-11-05

摘要/Abstract

摘要： 目的将傅立叶变换去卷积方法用于峰纯度检查, 并在此基础上建立峰纯度检查的概率模型, 给出有准确率的判断结果。方法以计算机模拟大量各种重叠色谱峰, 对每个重叠色谱峰计算能将其准确判断为重叠峰时的去卷积函数的最小标准偏差,将其记录下来做为观测值。在积累了大量观测值后, 计算经验累积分布曲线。实际做出判断时, 从该曲线上即可得到判断的准确率。结果成功建立了色谱峰纯度检查的概率模型, 并应用于实践, 取得较好效果。结论峰纯度检查的概率模型可以提高判断结果的可靠性, 适合实际分析工作需要。

关键词: 色谱峰纯度, 傅立叶去卷积, 累积分布曲线, 计算机模拟

Abstract: AIM: To apply Fourier de-convolution method in the purity test of chromatographic peak and develoPa novel probability model for evaluation of the accuracy of purity judgment.METHODS: A large amount of overlapped peaks were simulated in computer.For each overlapped peak, the minimum standard deviation of deconvoluting function, just under which the overlapped peak could be judged correctly, was found.These standard deviations were recorded as observation values.The cumulative distribution curves were calculated when the observation values were enough.RESULTS: The probability model for purity test was built successfully and was applied in our experiment.The result of judgment with accuracy was satisfactory.CONCLUSION: The probability model for purity test can improve the confidence of purity judgment result.It has great applicable value in practical analysis.

Key words: chromatographic peak purity, Fourier de-convolution, cumulative distribution curves, computer simulation

中图分类号:

R911

尚尔鑫, 相秉仁. 色谱峰纯度检查中的统计概率估计[J]. 中国临床药理学与治疗学, 2006, 11(8): 947-951.

SHANG Er-xin, XIANG Bing-ren. Probability estimation in chromatographic peak purity test[J]. Chinese Journal of Clinical Pharmacology and Therapeutics, 2006, 11(8): 947-951.

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