Determination and visualization of rotational ambiguity in four-component systems

• Novel comprehensive determination of feasible solutions for 4-component systems.
• The method works in the presence of noise.
• Visualization of data structure in both concentration and spectral subspaces.

One of the main problems that limit the use of model-free analysis methods for the resolution of multivariate data is that usually there is rotational ambiguity in the result. While methods for the complete definition of rotational ambiguity for two- and three-component systems have been published recently, the comprehensive and general resolution of rotational ambiguity for four-component systems has eluded chemists for several decades. We have developed an extension of self-modelling curve resolution for a mixture of four-components. The performance of the method was verified by applying it to resolve simulated and real data sets.

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