A combined approach for characterisation of fresh and brined vine leaves by X-ray powder diffraction, NMR spectroscopy and direct infusion high resolution mass spectrometry

Rizzuti, Antonino; Caliandro, Rocco; Gallo, Vito; Mastrorilli, Piero; Chita, Giuseppe; Latronico, Mario

doi:10.1016/j.foodchem.2013.05.044

Cited by 16 publications

(16 citation statements)

References 44 publications

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“…It is generally accepted that a single analytical technique seldom provides complete information on the metabolome and therefore a combined approach is desirable to gain a comprehensive view. In this respect, combination of NMR with HRMS is advisable as NMR easily provides information on molecules with relatively high concentration (typically, such molecules correspond to primary metabolites) while HRMS supplies precious information on molecules at low concentration (typically, such molecules constitute secondary metabolites) (Aliferis & Jabaji, 2010;Rizzuti et al, 2013). Recently, our research has been focused on the evaluation of the effects of various plantgrowth regulators on the metabolic profiles of table grapes.…”

Section: Introductionmentioning

confidence: 99%

On the use of Ethephon as abscising agent in cv. Crimson Seedless table grape production: Combination of Fruit Detachment Force, Fruit Drop and metabolomics

et al. 2015

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Section: Introductionmentioning

confidence: 99%

On the use of Ethephon as abscising agent in cv. Crimson Seedless table grape production: Combination of Fruit Detachment Force, Fruit Drop and metabolomics

et al. 2015

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“…In this context, covariance maps have been used to identify correlated features present in diffraction and spectroscopic profiles. Examples include investigations of temperature-induced phase changes in spin crossover materials by XRPD/Raman [36] perovskites by combining XRPD and pair distribution function (PDF) measurements [62], characterization of hybrid composite material known as Maya Blue performed by XRPD/UV-Vis [63] and metabolite-crystalline phase correlation in wine leaves by XRPD coupled with mass spectrometry and nuclear magnetic resonance [64].…”

Section: Kinetic Studies By Single or Multi-probe Experimentsmentioning

confidence: 99%

Multivariate Analysis Applications in X-ray Diffraction

et al. 2020

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Multivariate analysis (MA) is becoming a fundamental tool for processing in an efficient way the large amount of data collected in X-ray diffraction experiments. Multi-wedge data collections can increase the data quality in case of tiny protein crystals; in situ or operando setups allow investigating changes on powder samples occurring during repeated fast measurements; pump and probe experiments at X-ray free-electron laser (XFEL) sources supply structural characterization of fast photo-excitation processes. In all these cases, MA can facilitate the extraction of relevant information hidden in data, disclosing the possibility of automatic data processing even in absence of a priori structural knowledge. MA methods recently used in the field of X-ray diffraction are here reviewed and described, giving hints about theoretical background and possible applications. The use of MA in the framework of the modulated enhanced diffraction technique is described in detail.

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“…XRPD data taken on samples of grape leaves were correlated with NMR spectroscopy and mass spectrometry (MS) measurements on the same samples (Rizzuti et al, 2013). The main peaks found in MS-XRPD and NMR-XRPD covariance matrices are listed in Table 1.…”

Section: Figurementioning

confidence: 99%

RootProf: software for multivariate analysis of unidimensional profiles

Caliandro

Belviso

2014

J Appl Cryst

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RootProf is a multi-purpose program which implements multivariate analysis of unidimensional profiles. Series of measurements, performed on related samples or on the same sample by varying some external stimulus, are analysed to find trends in data, classify them and extract quantitative information. Qualitative analysis is performed by using principal component analysis or correlation analysis. In both cases the data set is projected in a latent variable space, where a clustering algorithm classifies data points. Group separation is quantified by statistical tools. Quantitative phase analysis of a series of profiles is implemented by whole-profile fitting or by an unfolding procedure, and relies on a variety of pre-processing methods. Supervised quantitative analysis can be applied, provided a priori information on some samples is provided. RootProf can be applied to measurements from different techniques, which can be combined by means of a covariance analysis. A specific analysis for powder diffraction data allows estimation of the average size of crystal domains. RootProf borrows its graphics and data analysis capabilities from the Root framework, developed for high-energy physics experiments.

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A combined approach for characterisation of fresh and brined vine leaves by X-ray powder diffraction, NMR spectroscopy and direct infusion high resolution mass spectrometry

Cited by 16 publications

References 44 publications

On the use of Ethephon as abscising agent in cv. Crimson Seedless table grape production: Combination of Fruit Detachment Force, Fruit Drop and metabolomics

On the use of Ethephon as abscising agent in cv. Crimson Seedless table grape production: Combination of Fruit Detachment Force, Fruit Drop and metabolomics

Multivariate Analysis Applications in X-ray Diffraction

RootProf: software for multivariate analysis of unidimensional profiles

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