title: 1H NMR, GC-EI-TOFMS, and data set correlation for fruit metabolomics: application to spatial metabolite analysis in melon.
abstract: A metabolomics approach combining (1)H NMR and gas chromatography-electrospray ionization time-of-flight mass spectrometry (GC-EI-TOFMS) profiling was employed to characterize melon (Cucumis melo L.) fruit. In a first step, quantitative (1)H NMR of polar extracts and principal component analyses (PCA) of the corresponding data highlighted the major metabolites in fruit flesh, including sugars, organic acids, and amino acids. In a second step, the spatial localization of metabolites was investigated using both analytical techniques. Direct (1)H NMR profiling of juice or GC-EI-TOFMS profiling of tissue extracts collected from different locations in the fruit flesh provided information on advantages and drawbacks of each technique for the analysis of a sugar-rich matrix such as fruit. (1)H NMR and GC-EI-TOFMS data sets were compared using independently performed PCA and multiblock hierarchical PCA (HPCA), respectively. In addition a correlation-based multiblock HPCA was used for direct comparison of both analytical data sets. These data analyses revealed several gradients of metabolites in fruit flesh which can be related with differences in metabolism and indicated the suitability of multiblock HPCA for correlation of data from two (or potentially more) metabolomics platforms.
authors.affiliation: INRA, UMR619 Fruit Biology, BP81, F-33140 Villenave d'Ornon, France. benoit.biais@bordeaux.inra.fr
authors.forename: Benoit
authors.initials: B
authors.lastname: Biais
authors.forename: J William
authors.initials: JW
authors.lastname: Allwood
authors.forename: Catherine
authors.initials: C
authors.lastname: Deborde
authors.forename: Yun
authors.initials: Y
authors.lastname: Xu
authors.forename: Mickael
authors.initials: M
authors.lastname: Maucourt
authors.forename: Bertrand
authors.initials: B
authors.lastname: Beauvoit
authors.forename: Warwick B
authors.initials: WB
authors.lastname: Dunn
authors.forename: Daniel
authors.initials: D
authors.lastname: Jacob
authors.forename: Royston
authors.initials: R
authors.lastname: Goodacre
authors.forename: Dominique
authors.initials: D
authors.lastname: Rolin
authors.forename: Annick
authors.initials: A
authors.lastname: Moing
mesh_terms: D028463:Cucumis melo / Q000737:chemistry / Q000378:metabolism* / Q000502:physiology; D005638:Fruit / Q000737:chemistry / Q000378:metabolism* / Q000502:physiology; D008401:Gas Chromatography-Mass Spectrometry; D009682:Magnetic Resonance Spectroscopy; D055442:Metabolome; D055432:Metabolomics / Q000379:methods*; D010936:Plant Extracts / Q000032:analysis / Q000378:metabolism; D025341:Principal Component Analysis; D011786:Quality Control
chemical_list: D010936:Plant Extracts