Chromatographic fingerprint analysis of secondary metabolites in citrus fruits peels using gas chromatography-mass spectrometry combined with advanced chemometric methods
被引:38
作者:
Parastar, Hadi
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Univ Isfahan, Fac Sci, Dept Chem, Esfahan 8174673441, IranUniv Isfahan, Fac Sci, Dept Chem, Esfahan 8174673441, Iran
Multivariate curve resolution (MCR) and multivariate clustering methods along with other chemometric methods are proposed to improve the analysis of gas chromatography-mass spectrometry (GC-MS) fingerprints of secondary metabolites in citrus fruits peels. In this way, chromatographic problems such as baseline/background contribution, low S/N peaks, asymmetric peaks, retention time shifts, and co-elution (overlapped and embedded peaks) occurred during GC-MS analysis of chromatographic fingerprints are solved using the proposed strategy. In this study, first, informative GC-MS fingerprints of citrus secondary metabolites are generated and then, whole data sets are segmented to some chromatographic regions. Each chromatographic segment for eighteen samples is column-wise augmented with m/z values as common mode to preserve bilinear model assumption needed for MCR analysis. Extended multivariate curve resolution alternating least squares (MCR-ALS) is used to obtain pure elution and mass spectral profiles for the components present in each chromatographic segment as well as their relative concentrations. After finding the best MCR-ALS model, the relative concentrations for resolved components are examined using principal component analysis (PCA) and k-nearest neighbor (KNN) clustering methods to explore similarities and dissimilarities among different citrus samples according to their secondary metabolites. In general, four clear-cut clusters are determined and the chemical markers (chemotypes) responsible to this differentiation are characterized by subsequent discriminate analysis using counter-propagation artificial neural network (CPANN) method. It is concluded that the use of proposed strategy is a more reliable and faster way for the analysis of large data sets like chromatographic fingerprints of natural products compared to conventional methods. (C) 2012 Elsevier B.V. All rights reserved.
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Univ Copenhagen, Fac Life Sci, Dept Food Sci Qual & Technol, DK-1958 Frederiksberg C, DenmarkUniv Copenhagen, Fac Life Sci, Dept Food Sci Qual & Technol, DK-1958 Frederiksberg C, Denmark
Amigo, Jose Manuel
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Skov, Thomas
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Bro, Rasmus
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Univ Copenhagen, Fac Life Sci, Dept Food Sci Qual & Technol, DK-1958 Frederiksberg C, DenmarkUniv Copenhagen, Fac Life Sci, Dept Food Sci Qual & Technol, DK-1958 Frederiksberg C, Denmark
机构:
Univ Copenhagen, Fac Life Sci, Dept Food Sci Qual & Technol, DK-1958 Frederiksberg C, DenmarkUniv Copenhagen, Fac Life Sci, Dept Food Sci Qual & Technol, DK-1958 Frederiksberg C, Denmark
Amigo, Jose Manuel
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Popielarz, Marta J.
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Univ Copenhagen, Fac Life Sci, Dept Food Sci Qual & Technol, DK-1958 Frederiksberg C, DenmarkUniv Copenhagen, Fac Life Sci, Dept Food Sci Qual & Technol, DK-1958 Frederiksberg C, Denmark
Popielarz, Marta J.
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Callejon, Raquel M.
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Univ Seville, Dept Nutr & Bromatol Toxicol & Med Legal, Fac Farm, E-41012 Seville, SpainUniv Copenhagen, Fac Life Sci, Dept Food Sci Qual & Technol, DK-1958 Frederiksberg C, Denmark
Callejon, Raquel M.
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Morales, Maria L.
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Univ Seville, Dept Nutr & Bromatol Toxicol & Med Legal, Fac Farm, E-41012 Seville, SpainUniv Copenhagen, Fac Life Sci, Dept Food Sci Qual & Technol, DK-1958 Frederiksberg C, Denmark
Morales, Maria L.
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Troncoso, Ana M.
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Univ Seville, Dept Nutr & Bromatol Toxicol & Med Legal, Fac Farm, E-41012 Seville, SpainUniv Copenhagen, Fac Life Sci, Dept Food Sci Qual & Technol, DK-1958 Frederiksberg C, Denmark
Troncoso, Ana M.
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Petersen, Mikael A.
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Univ Copenhagen, Fac Life Sci, Dept Food Sci Qual & Technol, DK-1958 Frederiksberg C, DenmarkUniv Copenhagen, Fac Life Sci, Dept Food Sci Qual & Technol, DK-1958 Frederiksberg C, Denmark
Petersen, Mikael A.
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Toldam-Andersen, Torben B.
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Univ Copenhagen, Fac Life Sci, Dept Agr & Ecol Crop Sci, DK-2630 Taastrup, DenmarkUniv Copenhagen, Fac Life Sci, Dept Food Sci Qual & Technol, DK-1958 Frederiksberg C, Denmark
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Univ Milano Bicocca, Dept Environm Sci, Milano Chemometr & QSAR Res Grp, I-20126 Milan, ItalyUniv Milano Bicocca, Dept Environm Sci, Milano Chemometr & QSAR Res Grp, I-20126 Milan, Italy
Ballabio, Davide
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Consonni, Viviana
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Univ Milano Bicocca, Dept Environm Sci, Milano Chemometr & QSAR Res Grp, I-20126 Milan, ItalyUniv Milano Bicocca, Dept Environm Sci, Milano Chemometr & QSAR Res Grp, I-20126 Milan, Italy
Consonni, Viviana
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Todeschini, Roberto
论文数: 0引用数: 0
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机构:
Univ Milano Bicocca, Dept Environm Sci, Milano Chemometr & QSAR Res Grp, I-20126 Milan, ItalyUniv Milano Bicocca, Dept Environm Sci, Milano Chemometr & QSAR Res Grp, I-20126 Milan, Italy
机构:
Univ Copenhagen, Fac Life Sci, Dept Food Sci Qual & Technol, DK-1958 Frederiksberg C, DenmarkUniv Copenhagen, Fac Life Sci, Dept Food Sci Qual & Technol, DK-1958 Frederiksberg C, Denmark
Amigo, Jose Manuel
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论文数: 引用数:
h-index:
机构:
Skov, Thomas
;
Bro, Rasmus
论文数: 0引用数: 0
h-index: 0
机构:
Univ Copenhagen, Fac Life Sci, Dept Food Sci Qual & Technol, DK-1958 Frederiksberg C, DenmarkUniv Copenhagen, Fac Life Sci, Dept Food Sci Qual & Technol, DK-1958 Frederiksberg C, Denmark
机构:
Univ Copenhagen, Fac Life Sci, Dept Food Sci Qual & Technol, DK-1958 Frederiksberg C, DenmarkUniv Copenhagen, Fac Life Sci, Dept Food Sci Qual & Technol, DK-1958 Frederiksberg C, Denmark
Amigo, Jose Manuel
;
Popielarz, Marta J.
论文数: 0引用数: 0
h-index: 0
机构:
Univ Copenhagen, Fac Life Sci, Dept Food Sci Qual & Technol, DK-1958 Frederiksberg C, DenmarkUniv Copenhagen, Fac Life Sci, Dept Food Sci Qual & Technol, DK-1958 Frederiksberg C, Denmark
Popielarz, Marta J.
;
Callejon, Raquel M.
论文数: 0引用数: 0
h-index: 0
机构:
Univ Seville, Dept Nutr & Bromatol Toxicol & Med Legal, Fac Farm, E-41012 Seville, SpainUniv Copenhagen, Fac Life Sci, Dept Food Sci Qual & Technol, DK-1958 Frederiksberg C, Denmark
Callejon, Raquel M.
;
Morales, Maria L.
论文数: 0引用数: 0
h-index: 0
机构:
Univ Seville, Dept Nutr & Bromatol Toxicol & Med Legal, Fac Farm, E-41012 Seville, SpainUniv Copenhagen, Fac Life Sci, Dept Food Sci Qual & Technol, DK-1958 Frederiksberg C, Denmark
Morales, Maria L.
;
Troncoso, Ana M.
论文数: 0引用数: 0
h-index: 0
机构:
Univ Seville, Dept Nutr & Bromatol Toxicol & Med Legal, Fac Farm, E-41012 Seville, SpainUniv Copenhagen, Fac Life Sci, Dept Food Sci Qual & Technol, DK-1958 Frederiksberg C, Denmark
Troncoso, Ana M.
;
Petersen, Mikael A.
论文数: 0引用数: 0
h-index: 0
机构:
Univ Copenhagen, Fac Life Sci, Dept Food Sci Qual & Technol, DK-1958 Frederiksberg C, DenmarkUniv Copenhagen, Fac Life Sci, Dept Food Sci Qual & Technol, DK-1958 Frederiksberg C, Denmark
Petersen, Mikael A.
;
Toldam-Andersen, Torben B.
论文数: 0引用数: 0
h-index: 0
机构:
Univ Copenhagen, Fac Life Sci, Dept Agr & Ecol Crop Sci, DK-2630 Taastrup, DenmarkUniv Copenhagen, Fac Life Sci, Dept Food Sci Qual & Technol, DK-1958 Frederiksberg C, Denmark
机构:
Univ Milano Bicocca, Dept Environm Sci, Milano Chemometr & QSAR Res Grp, I-20126 Milan, ItalyUniv Milano Bicocca, Dept Environm Sci, Milano Chemometr & QSAR Res Grp, I-20126 Milan, Italy
Ballabio, Davide
;
Consonni, Viviana
论文数: 0引用数: 0
h-index: 0
机构:
Univ Milano Bicocca, Dept Environm Sci, Milano Chemometr & QSAR Res Grp, I-20126 Milan, ItalyUniv Milano Bicocca, Dept Environm Sci, Milano Chemometr & QSAR Res Grp, I-20126 Milan, Italy
Consonni, Viviana
;
Todeschini, Roberto
论文数: 0引用数: 0
h-index: 0
机构:
Univ Milano Bicocca, Dept Environm Sci, Milano Chemometr & QSAR Res Grp, I-20126 Milan, ItalyUniv Milano Bicocca, Dept Environm Sci, Milano Chemometr & QSAR Res Grp, I-20126 Milan, Italy