title: Comparison of Analytical Methods in Chemometric Fingerprinting of Metallicolous and Non-metallicolous Populations of Echium vulgare L.
abstract: BACKGROUND
  Adverse environmental conditions usually change plant biochemical pathways resulting in accumulation or decreased content of both primary and secondary metabolites. The chemometric fingerprinting analysis proves to be a useful tool to reveal phytochemical differentiation between plants inhabiting heavy metal-contaminated and uncontaminated areas.
  
  
  OBJECTIVE
  Development and assessment of four analytical techniques - high performance capillary electrophoresis (HPCE), thin-layer chromatography (TLC), mass spectrometry (MS), and Fourier transform infrared (FTIR) spectroscopy in chemometric fingerprinting of metallicolous and non-metallicolous populations of Echium vulgare L.
  
  
  METHODS
  Twenty-one crude methanol extracts of shoot samples representing three populations of Echium vulgare L., two originating from highly metal polluted areas and one from an unpolluted area, were investigated using four analytical methods: HPCE, TLC, MS, and FTIR spectroscopy. Data pre-processing (denoising, background subtracting, horizontal alignment) followed by principal component analysis (PCA), hierarchical clustering analysis (HCA), and phytochemical difference index (DI) calculations facilitated exploration of the differences and similarities between the populations.
  
  
  RESULTS
  Clear phytochemical divergence between metallicolous and non-metallicolous populations of Echium vulgare was found. The suitability of the analytical techniques for revealing phytochemical markers and discrimination of individuals originating from different populations differed and in general increased in the order: TLC < MS = HPCE < FTIR.
  
  
  CONCLUSIONS
  The chemometric methods applied were successful in discrimination between samples from polluted and unpolluted areas, showing a potential perspective for environmental quality control. Copyright © 2016 John Wiley & Sons, Ltd.
authors.affiliation: Department of Plant Physiology, Maria Curie-Skłodowska University, Akademicka 19, 20-033, Lublin, Poland.
authors.forename: Sławomir
authors.initials: S
authors.lastname: Dresler
authors.affiliation: Chair and Department of Biology and Genetics, Medical University of Lublin, Chodźki 4a, 20-093, Lublin, Poland.
authors.forename: Tomasz
authors.initials: T
authors.lastname: Kubrak
authors.affiliation: Department of Biopharmacy, Medical University of Lublin, Chodźki 4a, 20-093, Lublin, Poland.
authors.forename: Ewelina
authors.initials: E
authors.lastname: Rutkowska
authors.affiliation: Department of Cell Biology, Maria Curie-Skłodowska University, Akademicka 19, 20-033, Lublin, Poland.
authors.forename: Mariusz
authors.initials: M
authors.lastname: Gagoś
authors.affiliation: Chair and Department of Biology and Genetics, Medical University of Lublin, Chodźki 4a, 20-093, Lublin, Poland.
authors.forename: Anna
authors.initials: A
authors.lastname: Bogucka-Kocka
authors.affiliation: Department of Inorganic Chemistry, Medical University of Lublin, Chodźki 4a, 20-093, Lublin, Poland.
authors.forename: Ryszard
authors.initials: R
authors.lastname: Świeboda
authors.affiliation: Department of Plant Physiology, Maria Curie-Skłodowska University, Akademicka 19, 20-033, Lublin, Poland.
authors.forename: Małgorzata
authors.initials: M
authors.lastname: Wójcik
mesh_terms: D036661:Echium / Q000378:metabolism*; D019075:Electrophoresis, Capillary; D013058:Mass Spectrometry; D008670:Metals / Q000378:metabolism*; D017550:Spectroscopy, Fourier Transform Infrared
chemical_list: D008670:Metals
keywords: Echium vulgare L; chemometrics; multivariate analysis; phytochemical fingerprints