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In Situ Attenuated Total Reflectance Fourier Transform Infrared (ATR FT-IR) Spectroscopy Monitoring of 1,2-Butylene Oxide Polymerization Reaction by Using Iterative Concentration-Guided Classical Least Squares.
MedLine Citation:
PMID:  23876733     Owner:  NLM     Status:  In-Data-Review    
Abstract/OtherAbstract:
There has been rapid growth in the application of in situ optical spectroscopy techniques for reaction and process monitoring recently in both academia and industry. Vibrational spectroscopies such as mid-infrared, near-infrared spectroscopy, and Raman spectroscopy have proven to be versatile and informative. Accurate determination of concentrations, based on highly overlapped spectra, remains a challenge. As an example, 1,2-butylene oxide (BO) polymerization, an important industrial reaction, initiated by propylene glycol (PG) and catalyzed by KOH, is studied in this work in a semi-batch fashion by using in situ attenuated total reflectance Fourier transform infrared spectroscopy (ATR FT-IR) monitoring. The weak BO absorbance, the constantly changing interference from the product oligomers throughout the course of the reaction, and the change in BO spectral features with system polarity posed challenges for quantitative spectral analysis based on conventional methods. An iterative concentration-guided classical least-squares (ICG-CLS) method was developed to overcome these challenges. Taking advantage of the concentration-domain information, ICG-CLS enabled the estimation of the pure oligomer product spectra at different stages of the semi-batch process, which in turn was used to construct valid CLS models. The ICG-CLS algorithm provides an in situ calibration method that can be broadly applied to reactions of known order. Caveats in its applications are also discussed.
Authors:
Xiaoyun Chen; Randy Pell; Sagar Sarsani; Brian Cramm; Carlos Villa; Ravindra Dixit
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Publication Detail:
Type:  Journal Article    
Journal Detail:
Title:  Applied spectroscopy     Volume:  67     ISSN:  1943-3530     ISO Abbreviation:  Appl Spectrosc     Publication Date:  2013 Aug 
Date Detail:
Created Date:  2013-07-23     Completed Date:  -     Revised Date:  -    
Medline Journal Info:
Nlm Unique ID:  0372406     Medline TA:  Appl Spectrosc     Country:  United States    
Other Details:
Languages:  eng     Pagination:  940-8     Citation Subset:  IM    
Affiliation:
Analytical Sciences, 1897 Building, The Dow Chemical Company, Midland, MI 48667, USA.
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