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Duality based direct resolution of unique profiles using zero concentration region information
Talanta ( IF 5.6 ) Pub Date : 2018-03-12 , DOI: 10.1016/j.talanta.2018.03.022
Elnaz Tavakkoli , Róbert Rajkó , Hamid Abdollahi

Self Modeling Curve Resolution (SMCR) is a class of techniques concerned with estimating pure profiles underlying a set of measurements on chemical systems. In general, the estimated profiles are ambiguous (non-unique) except if some special conditions fulfilled. Implementing the adequate information can reduce the so-called rotational ambiguity effectively, and in the most desirable cases lead to the unique solution. Therefore, studies on circumstances resulting in unique solution are of particular importance. The conditions of unique solution can particularly be studied based on duality principle. In bilinear chemical (e.g., spectroscopic) data matrix, there is a natural duality between its row and column vector spaces using minimal constraints (non-negativity of concentrations and absorbances). In this article, the conditions of the unique solution according to duality concept and using zero concentration region information is intended to show. A simulated dataset of three components and an experimental system with synthetic mixtures containing three amino acids tyrosine, phenylalanine and tryptophan are analyzed. It is shown that in the presence of sufficient information, the reliable unique solution is obtained that is valuable in analytical qualification and for quantitative verification analysis.



中文翻译:

使用零浓度区域信息基于唯一性的对偶度直接解析

自建模曲线分辨率(SMCR)是一类与估算纯化学特征有关的技术,这些化学特征是对化学系统进行一组测量的基础。通常,除非满足某些特殊条件,否则估计的轮廓是不明确的(非唯一的)。实施足够的信息可以有效地减少所谓的旋转歧义,并且在最理想的情况下,可以提供独特的解决方案。因此,对导致独特解决方案的情况进行研究尤为重要。唯一解的条件可以根据对偶原理进行研究。在双线性化学(例如光谱)数据矩阵中,使用最小约束(浓度和吸光度为非负数)在其行向量空间和列向量空间之间具有自然对偶性。在本文中,旨在显示根据对偶概念和使用零浓度区域信息的唯一解决方案的条件。分析了由三个成分组成的模拟数据集以及包含三个氨基酸酪氨酸,苯丙氨酸和色氨酸的合成混合物的实验系统。结果表明,在存在足够信息的情况下,可以获得可靠的独特解决方案,该解决方案对于分析鉴定和定量验证分析具有重要意义。

更新日期:2018-03-12
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