Journal
CHEMOMETRICS AND INTELLIGENT LABORATORY SYSTEMS
Volume 102, Issue 1, Pages 45-52Publisher
ELSEVIER
DOI: 10.1016/j.chemolab.2010.03.005
Keywords
Solid phase microextraction; Principal component analysis; Multiple response optimization; Coffee volatiles; Experimental design
Categories
Funding
- CAPES
- FAPESP
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It is well known that no single experimental condition can be found under which the extraction of all the volatile compounds in a gas chromatographic analysis of roasted coffee beans by headspace-solid phase microextraction (HS-SPME) is maximized. This is due to the large number of peaks recorded. In this work, the scores vector of the first principal component obtained from PCA on chromatographic peak areas was used as the response to find the optimal conditions for simultaneous optimization of coffee volatiles extraction via response surface methodology (RSM). This strategy consists in compressing several highly correlated peak areas into a single response variable for a central composite design (CCD). RSM was used to identify an optimal factor combination that reflects a compromise between the partially conflicting behavior of the volatiles groups. This simultaneous optimization approach was compared with the desirability function method. The versatility of the PCA-RSM methodology allows it to be used in other chromatographic applications, resulting in an interpretable procedure to solve new analytical problems. (C) 2010 Elsevier B.V. All rights reserved.
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