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United States Department of Agriculture

Agricultural Research Service

Title: Application of 2D Correlation Spectroscopy with MCR in the Preparation of Glycerol Polyesters

item Himmelsbach, David
item Holser, Ronald

Submitted to: Vibrational Spectroscopy
Publication Type: Peer Reviewed Journal
Publication Acceptance Date: 3/8/2009
Publication Date: 3/26/2009
Publication URL:
Citation: Himmelsbach, D.S., Holser, R.A. 2009. Application of 2D Correlation Spectroscopy with MCR in the Preparation of Glycerol Polyesters. Vibrational Spectroscopy. 51(1):142-145 (2009).

Interpretive Summary: Sample analyses by spectroscopic methods are rapid and nondestructive. Chemical structure determines the physical properties of materials and correlation spectroscopy was applied to identify changes in the chemical structure of a polymer during its preparation. This information provides a more complete description of the chemical structure of the material at different reaction times and temperatures. Such information is useful to predict material properties associated with particular reaction conditions and also to estimate the reaction conditions needed to prepare a material of specific structure and properties. The technique can be useful to design biobased products for particular applications.

Technical Abstract: The condensation of glycerol and adipic acid was studied by midrange FTIR to identify spectral changes associated with the polymerization reaction. This biobased polymer is being evaluated for use as a controlled release matrix where the extent of reaction is a key performance parameter. A spectroscopic technique was sought to estimate the extent of reaction and guide product development. FTIR spectra were collected as the reaction was performed on a temperature programmable ATR assembly fitted to a Bruker Tensor 27 spectrophotometer. The resulting time series was analyzed by 2-d correlation spectroscopy. Correlation maps were used to identify peaks related to the formation of the polymer. Multivariate curve resolution (MCR) was applied to develop a model in terms of pure components. This combined technique offers a rapid method for sample analysis and facilitates the preparation of materials to a specified extent of reaction.

Last Modified: 10/17/2017
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