Michel R.J. Hachey

The authors show how a multivariate curve resolution algorithm, called SIMPLe-to-use Interactive Self-modeling Mixture Analysis (SIMPLISMA), can facilitate the quantitative and qualitative analysis of difficult samples, and apply the algorithm to a technically challenging Raman spectra series for carbamazepine polymorphs.

Because tautomers are closely related structural isomers, it can be difficult to identify distinguishing traits. Specialized software can be used to accelerate the assignment and validation of proposed tautomers.

Because tautomers often cannot be isolated as single isomers, spectroscopists should always anticipate possible tatomeric forms that can complicate the interpretation of their spectra. This involves the use of spectral databases and tautomerically enabled search algorithms.