Multivariate curve resolution procedure

Kargacin and Kowalski analyzed secondary ion mass spectrometry (SIMS) data using factor analysis with aoss-validation methods to estimate the true number of components in a multicomponent sample. A multivariate curve resolution procedure was used to analyze the SIMS data from two- and... 

Multivariate curve resolution methods (MCR [17]) describe a family of chemometric procedures used to identify and solve the contributions existing in a data set. These procedures have been traditionally applied for the resolution of multiple chemical components in mixtures investigated by spectroscopic analysis techniques [18]. 

Multivariate curve resolution-alternating least squares (MCR-ALS) uses an alternative approach to iteratively find the matrices of concentration profiles and instrumental responses. In this method, neither the C nor the ST matrix have priority over each other, and both are optimized at each iterative cycle [7, 21, 42], The general operating procedure of MCR-ALS includes the following steps ... 

FIGURE 9.6. Scheme of steps of multivariate curve resolution based on alternating least squares (MCR-ALS procedure). 

In particular, if complex reaction mixtures have to be analyzed quantitatively in real time, time-consuming calibration and validation procedures have to be considered. Such sophisticated methods might be mainly the choice in cases of quality and process control during production, but also for long-term in-depth analysis in process optimization studies. However, recent progress in chemometric analysis might lessen this drawback in the future Modern techniques such as multivariate curve resolution (MCR) promise quantitative determination without any calibration procedure in the near future [23, 24]. 

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