Comprehensive analysis of chromatographic data by using PARAFAC2 and principal components analysis |
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Authors: | José Manuel Amigo Marta J Popielarz Raquel M Callejón Maria L Morales Ana M Troncoso Mikael A Petersen Torben B Toldam-Andersen |
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Institution: | 1. Department of Food Science, Quality and Technology, Faculty of Life Sciences, University of Copenhagen, Rolighedsvej 30, 1958 Frederiksberg C, Denmark;2. Departamento de Nutrición y Bromatologia, Toxicologia y Medicina Legal, Facultad de Farmacia, Universidad de Sevilla, C/P, Garcia González, 2, 41012 Sevilla, Spain;3. Department of Agriculture and Ecology/Crop Science, Faculty of Life Sciences, University of Copenhagen, Højbakkegård Allé 21, 2630 Taastrup, Denmark |
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Abstract: | The most straightforward method to analyze an obtained GC–MS dataset is to integrate those peaks that can be identified by their MS profile and to perform a Principal Component Analysis (PCA). This procedure has some important drawbacks, like baseline drifts being scarcely considered or the fact that integration boundaries are not always well defined (long tails, co-eluted peaks, etc.). To improve the methodology, and therefore, the chromatographic data analysis, this work proposes the modeling of the raw dataset by using PARAFAC2 algorithm in selected areas of the GC profile and using the obtained well-resolved chromatographic profiles to develop a further PCA model. With this working method, not only the problems arising from instrumental artifacts are overcome, but also the detection of new analytes is achieved as well as better understanding of the studied dataset is obtained. As a positive consequence of using the proposed working method human time and work are saved. To exemplify this methodology the aroma profile of 36 apples being ripened were studied. The benefits of the proposed methodology (PARAFAC2 + PCA) are shown in a practitioner perspective, being able to extrapolate the conclusions obtained here to other hyphenated chromatographic datasets. |
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Keywords: | PARAFAC2 PCA Hyphenated chromatography GC&ndash MS |
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