Peak alignment and robust principal component analysis of gas chromatograms of fatty acid methyl esters and volatiles

Stina Frosch, Bo Jørgensen

Research output: Contribution to journalJournal articleResearchpeer-review

Abstract

Gas chromatograms of fatty acid methyl esters and of volatile lipid oxidation products from fish lipid extracts are analyzed by multivariate data analysis [principal component analysis (PCA)]. Peak alignment is necessary in order to include all sampled points of the chromatograms in the data set. The ability of robust algorithms to deal with outlier problems, including both sample-wise and element-wise outliers, and the advantages and drawbacks of two robust PCA methods, robust PCA (ROBPCA) and robust singular value decomposition when analysing these GC data were investigated. The results show that the usage of ROPCA is advantageous, compared with traditional PCA, when analysing the entire profile of chromatographic data in cases of sub-optimally aligned data. It also demonstrates how choosing the most robust PCA (sample or element-wise) depends on the type of outliers present in the data set.
Original languageEnglish
JournalJournal of Chromatographic Science
Volume45
Issue number4
Pages (from-to)169-176
ISSN0021-9665
Publication statusPublished - 2007

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