On the restrictiveness of equality constraints in multivariate curve resolution

被引：6

作者：

Sawall, Mathias ^{[1
]}

Zade, Somaye Vali ^{[2
]}

Kubis, Christoph ^{[3
]}

Schroeder, Henning ^{[1
,3
]}

Meinhardt, Denise ^{[1
,3
]}

Braecher, Alexander ^{[4
]}

Franke, Robert ^{[4
,5
]}

Boerner, Armin ^{[3
]}

Abdollahi, Hamid ^{[2
]}

Neymeyr, Klaus ^{[1
,3
]}

机构：

[1] Univ Rostock, Inst Math, Ulmenstr 69, D-18057 Rostock, Germany

[2] Inst Adv Studies Basic Sci, Fac Chem, Zanjan 451951159, Iran

[3] Leibniz Inst Katalyse, Albert Einstein Str 29a, D-18059 Rostock, Germany

[4] Evonik Performance Mat GmbH, Paul Baumann Str 1, D-45772 Marl, Germany

[5] Ruhr Univ Bochum, Lehrstuhl Theoret Chem, D-44780 Bochum, Germany

来源：

CHEMOMETRICS AND INTELLIGENT LABORATORY SYSTEMS | 2020年 / 199卷

关键词：

multivariate curve resolution; Rotational ambiguity; Area of feasible solutions; Borgen plot; Equality constraint; POLYGON INFLATION ALGORITHM; FEASIBLE SOLUTIONS; ROTATIONAL AMBIGUITY; AREA; COMPUTATION; REDUCTION;

D O I：

10.1016/j.chemolab.2020.103942

中图分类号：

TP [自动化技术、计算机技术];

学科分类号：

0812 ;

摘要：

Multivariate curve resolution methods suffer from the non-uniqueness of the solutions of the nonnegative matrix factorization problem. The solution ambiguity can be considerably reduced by equality constraints in the form of known spectra or concentration profiles. Two measures are suggested that indicate the impact of the equality constraints. The representation of these measures in the area of feasible solutions show strong variations in the restrictiveness of equality constraints. The measures are tested for a three-component model problem and experimental data sets from the hydroformylation process and a catalyst cluster formation.

引用

页数：11

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