Michel R.J. Hachey


How Using Raman Spectroscopy and SIMPLISMA Can Accelerate the Study of Polymorphs: A Case Study Using Carbamazepine (PDF)

June 02, 2004

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.

Tautomerism and Expert Systems in Spectroscopy, Part II: Assigning the Correct Tautomers Using NMR Spectral Predictors and IR Structure–Spectrum Verification Tools (PDF)

May 01, 2004

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.

Tautomerism and Expert Systems in Spectroscopy (PDF)

April 01, 2004

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.