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应用科学学报 ›› 2006, Vol. 24 ›› Issue (3): 325-330.

• 论文 • 上一篇    

ITTFA迭代向量初值选择新策略

刘广军1, 高洪涛1,2   

  1. 1. 山东省济宁师范专科学校化学系, 山东济宁 272025;
    2. 同济大学化学系, 上海 200092
  • 收稿日期:2005-03-02 修回日期:2005-05-19 出版日期:2006-05-31 发布日期:2006-05-31
  • 通信作者: 高洪涛,博士,副教授,研究方向:化学计量学,E-mail:gaohongtao@gmait.com E-mail:gaohongtao@gmait.com
  • 基金资助:
    山东省优秀中青年科学家科研奖励基金(2005BS1004)

A Novel Approach to Initial Vector Construction in Iterative Target Transformation Factor Analysis

LIU Guang-jun1, GAO Hong-tao1,2   

  1. 1. Department of Chemistry, Jining Teachers College, Jining 272025, China;
    2. Department of Chemistry, Tongji University, Shanghai 200092, China
  • Received:2005-03-02 Revised:2005-05-19 Online:2006-05-31 Published:2006-05-31

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被引次数

1

摘要： 提出了一种新的初始迭代向量选择方法,利用渐进因子分析(EFA)提供的色谱流入流出信息来选择迭代初值,采用设定极大值区间的方法,选择几个极大值点来代替只有一个极大值点,尽可能地使迭代向理想的方向收敛.在某一组分的流入流出区间迭代初值设为1,无流出的区域迭代初值设为0,拓展了传统ITTFA方法计算中初始迭代向量只在一个点设定极大值的方法.采用该法解析模拟二维数据和实际酒样GC/MS二维数据中的重叠组分,取得了令人满意的结果.

关键词: 迭代目标转换因子分析(ITTFA), 迭代向量, 初始化

Abstract: Iterative target transformation factor analysis (ITTFA), a type of self-modeling curve resolution (SMCR), is commonly applied in spectra decomposition.Construction of favorable initial iterative vectors is the key to ITTFA.A novel approach is proposed to construct better initial vectors based on the chromatographic information provided by evolving factor analysis (EFA).A region containing the peak position at maximum height is determined.Several elements in the region in each initial vector, instead of one element, are initialized as 1.It is unnecessary to determine the exact peak position at maximum height for the resolution of partly overlapping chromatographic profiles, which may avoid the divergence brought about by determination of the peak position at maximum height.In addition, it can give acceptable resolution for the embedded peaks.It was applied to resolve 2-dimensional simulated data and GC/MS data for liquor analysis, the resolutions were reasonable and improved.

Key words: initialization, iterative target transformation factor analysis (ITTFA), initial vector construction

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