Software for interactive curve resolution using SIMPLISMA

Abstract

Self-modeling curve resolution is one of the most sophisticated methods of multivariate data analysis. The approach can be applied to a wide range of practical problems facing the modern analytical laboratory and has proven to be a powerful tool for qualitative mixture analysis and characterization. However, in spite of the widespread applicability of the approach, curve resolution algorithms mostly remain an advanced theory rather than a practical tool in the hands of chemists. One reason for this situation is the lack of a convenient interface for routine use that can be applied by chemists and spectroscopists without requiring an extensive statistical expertise. The creation of user-friendly and intuitive software tools provides a bridge between statistics and chemistry, theory and practice. Software for interactive curve resolution based on our implementation of the SIMPLISMA algorithm (SIMPLe-to-use Interactive Self-modeling Mixture Analysis) has been developed. Two practical mixture samples taken from the available literature were used to demonstrate how curve resolution can be easily and responsibly employed by a non-expert operator through an interactive interface. The advantages of SIMPLISMA compared to other curve resolution techniques are discussed. Method limitations are considered and :possible workarounds suggested for complex analytical cases.