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Analysis and characterization of consumer products by FTIR, Raman, chemometrics, and two dimensional ATR-FTIR correlation spectroscopy
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Title
Analysis and characterization of consumer products by FTIR, Raman, chemometrics, and two dimensional ATR-FTIR correlation spectroscopy
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ETD_1644
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http://hdl.rutgers.edu/1782.2/rucore10001600001.ETD.000051431
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eng
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theses
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Chemistry and Chemical Biology
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Topic
Spectrum analysis
Subject
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(authority = ETD-LCSH)
Topic
Consumer goods--Analysis
Abstract
My research focused on two projects using Fourier Transform Infrared (FTIR), Micro-Raman spectroscopy, Chemometrics (Principle Component Analysis, PCA), and two-dimensional (2D) ATR-FTIR correlation spectroscopic techniques.
Project one involves method development and validation for the simultaneous determination of dimethicone and cyclomethicone in skin protectant ointments by FTIR. A unique FTIR method that utilizes two absorbance bands (1260 cm-1 and 808 cm-1) to determine the concentrations of dimethicone and cyclomethicone using two simultaneous equations was first time developed. The absorbances at two fixed wave numbers 1258.50 cm-1 and 800.00 cm-1 were used to calculate the concentrations of dimethicone and cyclomethicone. A series of comprehensive method validation experiments were designed and carried out. The simultaneous equation approach employed in the method was shown to be linear, accurate, precise, and specific.
Project two is to characterize fish oil supplements using ATR-FTIR, Micro-Raman, Principle Components Analysis, and 2D ATR-FTIR Correlation Spectroscopy. Most of the fish oil supplements claim active ingredient EPA and DHA on the labels, but the actual chemical forms (ethyl ester or triglyceride) are not indicated. A fast qualitative ATR-FTIR method was developed to distinguish between the ethyl ester and the triglyceride forms of fatty acids using the carbonyl band position. Chemometrics approach - Principal Component Analysis (PCA) was used to classify fish oil supplements successfully by grouping the FTIR and Raman spectra. PCA was also demonstrated as a powerful tool to screen fish oil supplements and identify the products that may be made by the same manufacturers with the same quality, but sold with different prices. A fish oil FTIR spectral library was also created for rapid searching and product comparison. In addition, an ATR-FTIR standard addition method was evaluated for quantitative analysis of active ingredients EPA and DHA esters in fish oil products. Lastly, two-dimensional FTIR correlation spectroscopy was first time used as a new technique to study temperature dependent spectral characteristics of fatty acids such as EPA and DHA esters to provide further spectral information of these polyunsaturated omega-3 fatty acids.
Project one involves method development and validation for the simultaneous determination of dimethicone and cyclomethicone in skin protectant ointments by FTIR. A unique FTIR method that utilizes two absorbance bands (1260 cm-1 and 808 cm-1) to determine the concentrations of dimethicone and cyclomethicone using two simultaneous equations was first time developed. The absorbances at two fixed wave numbers 1258.50 cm-1 and 800.00 cm-1 were used to calculate the concentrations of dimethicone and cyclomethicone. A series of comprehensive method validation experiments were designed and carried out. The simultaneous equation approach employed in the method was shown to be linear, accurate, precise, and specific.
Project two is to characterize fish oil supplements using ATR-FTIR, Micro-Raman, Principle Components Analysis, and 2D ATR-FTIR Correlation Spectroscopy. Most of the fish oil supplements claim active ingredient EPA and DHA on the labels, but the actual chemical forms (ethyl ester or triglyceride) are not indicated. A fast qualitative ATR-FTIR method was developed to distinguish between the ethyl ester and the triglyceride forms of fatty acids using the carbonyl band position. Chemometrics approach - Principal Component Analysis (PCA) was used to classify fish oil supplements successfully by grouping the FTIR and Raman spectra. PCA was also demonstrated as a powerful tool to screen fish oil supplements and identify the products that may be made by the same manufacturers with the same quality, but sold with different prices. A fish oil FTIR spectral library was also created for rapid searching and product comparison. In addition, an ATR-FTIR standard addition method was evaluated for quantitative analysis of active ingredients EPA and DHA esters in fish oil products. Lastly, two-dimensional FTIR correlation spectroscopy was first time used as a new technique to study temperature dependent spectral characteristics of fatty acids such as EPA and DHA esters to provide further spectral information of these polyunsaturated omega-3 fatty acids.
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electronic resource
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xv, 150 p. : ill.
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Ph.D.
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Includes bibliographical references
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by Jun Zhang
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Zhang
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Jun
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1966
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Jun Zhang
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Eugene
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Eugene S Hall
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Li
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Jing
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Jing Li
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Warmuth
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Ralf
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Ralf Warmuth
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Karaisz
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Kenneth
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Kenneth G Karaisz
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Rutgers University
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Graduate School - New Brunswick
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2009
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2009-05
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xx
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Rutgers University Electronic Theses and Dissertations
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Graduate School - New Brunswick Electronic Theses and Dissertations
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doi:10.7282/T3P55NRN
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ETD doctoral
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The author owns the copyright to this work.
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Open
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Zhang
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Jun
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Jun Zhang
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Rutgers University. Graduate School - New Brunswick
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I hereby grant to the Rutgers University Libraries and to my school the non-exclusive right to archive, reproduce and distribute my thesis or dissertation, in whole or in part, and/or my abstract, in whole or in part, in and from an electronic format, subject to the release date subsequently stipulated in this submittal form and approved by my school. I represent and stipulate that the thesis or dissertation and its abstract are my original work, that they do not infringe or violate any rights of others, and that I make these grants as the sole owner of the rights to my thesis or dissertation and its abstract. I represent that I have obtained written permissions, when necessary, from the owner(s) of each third party copyrighted matter to be included in my thesis or dissertation and will supply copies of such upon request by my school. I acknowledge that RU ETD and my school will not distribute my thesis or dissertation or its abstract if, in their reasonable judgment, they believe all such rights have not been secured. I acknowledge that I retain ownership rights to the copyright of my work. I also retain the right to use all or part of this thesis or dissertation in future works, such as articles or books.
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