Gao Hongtao, Li Tonghua, Chen Kai, Lin Shufang
Department of Chemistry, Tongji University, 1239 Siping Road, Shanghai, China.
Talanta. 2006 Jan 15;68(3):542-8. doi: 10.1016/j.talanta.2005.04.033. Epub 2005 Dec 20.
The construction of the favorable initial iterative vectors is the key to iterative target transformation factor analysis (ITTFA). A tentative approach to construct the better initial vectors, which is based on the chromatographic information provided by evolving factor analysis (EFA), is proposed. A region, which contains the peak position at maximum height, is determined. Several elements in the region of each initial vector, instead of one element, are initialized as 1. The elements out of the region are initialized as 0. So it is not necessary to determine the exact peak position at maximum height for the resolution of partly overlapping chromatographic profiles, which may avoid the divergence brought by determination of the peak position at maximum height. In addition, it may give acceptable resolution for the embedded peaks. It is applied to resolve 2D-simulated data and experimental liquor GC/MS data, the resolutions are reasonable and improved.
构建良好的初始迭代向量是迭代目标转换因子分析（ITTFA）的关键。本文提出了一种基于渐进因子分析（EFA）提供的色谱信息构建更好初始向量的尝试性方法。确定一个包含最大峰高位置的区域。每个初始向量区域内的几个元素而非一个元素被初始化为1，区域外的元素初始化为0。因此，对于部分重叠色谱图的解析，无需确定最大峰高的确切峰位置，这可以避免因确定最大峰高位置而导致的发散。此外，对于重叠峰也能给出可接受的分辨率。将其应用于二维模拟数据和实验酒样GC/MS数据的解析，分辨率合理且有所提高。
