Classification of Crude Oils and Pharmaceutical Counterfeits: The Powerful Combination of Vibrational Spectroscopy and Chemometrics

by | Apr 10, 2018

A novel method to predict Long and Short Residue properties at different flashing temperatures based on the IR spectrum of a crude oil measured at room temperature....

[On-demand webinar] A novel method was developed to predict Long Residue properties as well as Short Residue properties at different flashing temperatures based on the IR spectrum of a crude oil measured at room temperature. The resulting demonstrates that this integrated approach offers a fast and viable alternative for the currently applied elaborative ASTM and IP methods (patented). 

In particular, IR spectra in combination with chemometric methods like PCA and PLS, were found to be useful input for the prediction of different LR properties.

Prediction models were obtained for yield long on crude (YLC), density (DLR), viscosity (VLR), the sulfur content (S) and Pour Point (PP) and the prediction of SR properties is also promising.

A rapid screening method to discriminate between genuine and counterfeits of the cholesterol-lowering medicine Lipitor has been developed.

Classification, based on Partial Least Squares Discriminant Analysis (PLS-DA) models, appears to be successful for Near Infrared (NIR) and Raman spectroscopy, irrespective of whether Atorvastatine or Lovastatine has been used as the active pharmaceutical ingredient (API).  

The effect of storage conditions was also investigated and it was observed that unpacking from the blister affects especially the NIR spectra.

However, in this study both models based on NIR spectra and Raman data enabled reliable discrimination between genuine and counterfeited Lipitor tablets, regardless of their storage conditions.

Learning Outcomes

You will learn about Infrared (ATR), NIR and Raman spectroscopy. Furthermore, chemometric techniques like PCA and PLS will be introduced and that vibrational spectra  allow you to monitor material properties even if the information is hidden in your data.


Peter De PeinderPeter de Peinder studied chemistry, major biochemistry, at Utrecht University and subsequently became a member of the Vibrational Spectroscopy department as a junior scientist. He joined Philips in 1999 and became senior scientist at the Material Analysis department of Philips Research and from 2000-2004 was a part-time scientist at Utrecht University. In 2006 he left Philips Research Eindhoven and he focused on his activities for VibSpec. Currently his interests are focused on the interpretation of vibrational spectra, surface enhanced IR and Raman spectroscopy, pharmaceuticals, polymers, process analysis and multivariate data analysis. In 2009 he obtained his PhD in chemistry on the characterization of crude oils by a combination of spectroscopy and chemometrics. As a part-time member of the Inorganic Chemistry and Catalysis group of Utrecht University he is involved in in-situ vibrational spectroscopy of homogeneous and heterogeneous catalysts. He is a board-member of the Dutch Infrared and Raman Discussion Group (IRDG) since 2002 and of the Section Analytical Chemistry (SAC) of the Dutch Royal Chemical Society (KNCV) since 2008. In 2010 he became an editorial board member of the journal Vibrational Spectroscopy.


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