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A general rule for uniqueness in self‐modeling curve resolution methods
Journal of Chemometrics ( IF 2.4 ) Pub Date : 2020-06-25 , DOI: 10.1002/cem.3268
Somaiyeh Khodadadi Karimvand 1 , Mahsa Akbari Lakeh 1 , Elnaz Tavakkoli 1 , Mahdiyeh Ghaffari 1 , Nematollah Omidikia 1 , Saeed Khalili Ali Abad 1 , Róbert Rajkó 2 , Hamid Abdollahi 1
Affiliation  

Self‐modeling curve resolution (SMCR) techniques are widely applied for resolving chemical data to the pure‐component spectra and composition profiles. In most circumstances, there is a range of mathematical solutions to the curve resolution problem. The mathematical solutions generated by SMCR obey the applied constraints coming from a priori physicochemical information about the system under investigation. However, several studies demonstrate that a unique solution can be obtained by implementing some constraints such as trilinearity, equality, zero concentration region, correspondence, local‐rank, and non‐negativity under data‐based uniqueness (DBU) condition. In this research, a general rule for uniqueness (GRU) is proposed to unify all the different information that lead to a unique solution in one framework. Moreover, GRU can be a guide for developing new constraints in SMCR to get more accurate solutions.

中文翻译:

自建模曲线解析方法唯一性的一般规则

自建模曲线分辨率 (SMCR) 技术被广泛应用于将化学数据解析为纯组分光谱和组成曲线。在大多数情况下,曲线分辨率问题有一系列数学解决方案。由 SMCR 生成的数学解服从来自所研究系统的先验物理化学信息的应用约束。然而,一些研究表明,在基于数据的唯一性 (DBU) 条件下,可以通过实施一些约束,如三线性、等式、零浓度区域、对应、局部秩和非负性来获得唯一解。在这项研究中,提出了唯一性一般规则 (GRU),以统一所有不同信息,从而在一个框架中生成唯一解决方案。而且,
更新日期:2020-06-25
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