Investigation of the unique solutions in bilinear decomposition of multiset chemical data

Publication date: June 2020Source: Microchemical Journal, Volume 155Author(s): Masoumeh Alinaghi, Hamid AbdollahiAbstractMultiset data analysis can be a proper way to increase the accuracy of multivariate curve resolution (MCR) results, which is dropped due to rotational ambiguity. Resolution theorems and databased-uniqueness introduce the conditions for obtaining the unique solutions. However, the conditions for resolution theorems are dependent on the estimation of local rank information. With multiset analysis, there is a possibility to design the calibration data sets that provide conditions for resolution theorems. Therefore, correspondence constraint, which express the presence or absence of the components in each data set, can be applied in simultaneous analysis to implement the local rank information. Furthermore, simultaneous analysis even without applying correspondence can improve the accuracy of results and in some cases obtain the unique solution based on databased-uniqueness. The results can be explained by the duality concept, which explains the relationship between row and column vector spaces. Two simulated examples and one real excitation-emission fluorescence data were analyzed to explore the unique solutions. The results illustrate how a proper design of multiset data can lead to a unique solution in MCR methods while providing further information about the system. Therefore, not only multiset analysis can improve the results in well-designed data sets, bu...
Source: Microchemical Journal - Category: Chemistry Source Type: research