Extension of self-modeling curve resolution to mixtures of more than three components Part 2. Finding the complete solution
Extension of self-modeling curve resolution to mixtures of more than three components Part 2. Finding the complete solution
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DOI：
10.1016/s0169-7439(99)00029-5
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发表时间：
1999-09-06
影响因子：
3.9
通讯作者：
Henry, RC
中科院分区：
文献类型：
--
作者：
Kim, BM;Henry, RC
前一份文件[R.C.亨利，B.M. Kim，自建模曲线分辨率扩展到三个以上组分的混合物：第1部分。寻找基本可行区域，Chemometrics and Intelligent Laboratory Systems 8（1990）205-216]解释了任意数量组分的自建模曲线分辨率的扩展。描述了一种确定特征空间中具有一定自然物理约束的基本可行域的方法。这个基本可行域不是一个完整的解。仍然需要找到组件位于基本可行区域中的位置。对于一个完整的解决方案，先验信息是必需的，这是纳入自然的物理约束作为额外的物理约束。在本文中，使用额外的物理约束进行说明。一旦一个组件的位置已经从基本可行区域中的附加物理约束确定，该信息进一步限制其他组件的可能位置。为了将这一限制纳入模型，已开发出一种类似于用于确定内边界的方法。该算法已在Fortran 77中实现，并提出了一种新的模型--带显式约束的因子源估计模型（SAFER）。作为第一次尝试，SAFER模型被应用到一个无误差的四分量问题，以检查新模型的性能时，没有随机测量误差。模拟研究结果表明，新模型成功地解决了源成分的可行范围，并估计源成分有一定的偏差。此外，还解决了一个未知组件的可行域。(C)1999 Elsevier Science B. V.保留所有权利。
The previous paper [R.C. Henry, B.M. Kim, Extension of self-modeling curve resolution to mixtures of more than three components: Part 1. Finding the basic feasible region, Chemometrics and Intelligent Laboratory Systems 8 (1990) 205-216] explained an extension of self-modeling curve resolution for an arbitrary number of components. A method was described to determine the basic feasible region that is formed with certain natural physical constraints in eigenspace. This basic feasible region is not a complete solution. It is still necessary to find where components are located in the basic feasible region. For a complete solution, a priori information is required and this is incorporated into the natural physical constraints as additional physical constraints. In this paper, the use of additional physical constraints is described. Once the location of one component has been determined from the additional physical constraints in the basic feasible region, this information further restricts the possible locations for other components. To incorporate this restriction into the model, a method has been developed similar to that used to determine the inner boundary. This algorithm was implemented in Fortran 77, and a new model, Source Apportionment by Factors with Explicit Restrictions (SAFER), was developed. As a first attempt, the SAFER model was applied to an error-free four-component problem to examine the new model's performance when there are no random measurement errors. The results of the simulation study show that the new model successfully resolves the feasible ranges of the source compositions and estimates source compositions with some bias. In addition, the feasible region of one unknown component was also resolved. (C) 1999 Elsevier Science B.V. All rights reserved.