Novel application of 1H NMR spectroscopy coupled with chemometrics for the authentication of dark chocolate

Truzzi, Eleonora; Marchetti, Lucia; Fratagnoli, Arianna; Rossi, Maria Cecilia; Bertelli, Davide

doi:10.1016/j.foodchem.2022.134522

Cited by 16 publications

(7 citation statements)

References 29 publications

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“…The Permutations Plot helps to evaluate the authenticity of the current PLS-DA model ( Figure 2 D). When all the green R 2 values to the left are lower than the R 2 value of the original point to the right, it further confirms the credibility of the original model [ 30 ]. The results of the modeling analysis were as follows: with a cumulative explanatory power parameter R 2 Y (cum) it was 0.971, with R 2 X (cum) it was 0.835, and with the predictive power parameter Q 2 (cum) it was 0.947.…”

Section: Resultsmentioning

confidence: 59%

Comprehensive Analysis of 11 Species of Euodia (Rutaceae) by Untargeted LC-IT-TOF/MS Metabolomics and In Vitro Functional Methods

Yong,

Wang,

Wang

et al. 2024

Molecules

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The Euodia genus comprises numerous untapped medicinal plants that warrant thorough evaluation for their potential as valuable natural sources of herbal medicine or food flavorings. In this study, untargeted metabolomics and in vitro functional methods were employed to analyze fruit extracts from 11 significant species of the Euodia genus. An investigation of the distribution of metabolites (quinolone and indole quinazoline alkaloids) in these species indicated that E. rutaecarpa (Euodia rutaecarpa) was the most widely distributed species, followed by E. compacta (Euodia compacta), E. glabrifolia (Euodia glabrifolia), E. austrosinensis (Euodia austrosinensis), and E. fargesii (Euodia fargesii). There have been reports on the close correlation between indole quinazoline alkaloids and their anti-tumor activity, especially in E. rutaecarpa fruits which exhibit effectiveness against various types of cancer, such as SGC-7901, Hela, A549, and other cancer cell lines. Additionally, the E. rutaecarpa plant contains indole quinazoline alkaloids, which possess remarkable antibacterial properties. Our results offer novel insights into the utilization of Euodia resources in the pharmaceutical industry.

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Section: Resultsmentioning

confidence: 59%

Comprehensive Analysis of 11 Species of Euodia (Rutaceae) by Untargeted LC-IT-TOF/MS Metabolomics and In Vitro Functional Methods

Yong,

Wang,

Wang

et al. 2024

Molecules

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“…Moreso, spectral data were pretreated by means of baseline (Automatic Whittaker Filter, asymmetry = 0.001, lambda = 100) to reduce the spectral noise, followed by Pareto scaling and mean-centering. Pareto-scaling is the preferred treatment for NMR data for adjusting the magnitude of each variable without increasing the noise [ 17 ].…”

Section: Methodsmentioning

confidence: 99%

“…The cross-validation for all the statistical models was performed by using the Venetian-blind method with 10 data splits. The number of principal components (PCs) was selected according to the smallest root mean squared error in calibration (RMSEC) and cross-validation (RMSECV) [ 17 ].…”

Section: Methodsmentioning

confidence: 99%

“…Over recent years, the use of NMR and quantitative NMR (qNMR) spectroscopy for the analysis and characterization of complex matrices has flourished, demonstrating many advantages with respect to separative techniques [ 15 , 16 , 17 , 18 ]. Indeed, NMR spectroscopy does not require any complex sample preparation and the acquisition of a protonic spectrum takes just a few minutes.…”

Section: Introductionmentioning

confidence: 99%

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Multivariate Statistical Models for the Authentication of Traditional Balsamic Vinegar of Modena and Balsamic Vinegar of Modena on 1H-NMR Data: Comparison of Targeted and Untargeted Approaches

Truzzi

Marchetti

Piazza

et al. 2023

Foods

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This work aimed to compare targeted and untargeted approaches based on NMR data for the construction of classification models for Traditional Balsamic Vinegar of Modena (TBVM) and Balsamic Vinegar of Modena (BVM). Their complexity in terms of composition makes the authentication of these products difficult, which requires the employment of several time-consuming analytical methods. Here, 1H-NMR spectroscopy was selected as the analytical method for the analysis of TVBM and BVM due to its rapidity and efficacy in food authentication. 1H-NMR spectra of old (>12 years) and extra-old (>25 years) TVBM and BVM (>60 days) and aged (>3 years) BVM were acquired, and targeted and untargeted approaches were used for building unsupervised and supervised multivariate statistical modes. Targeted and untargeted approaches were based on quantitative results of peculiar compounds present in vinegar obtained through qNMR, and all spectral variables, respectively. Several classification models were employed, and linear discriminant analysis (LDA) demonstrated sensitivity and specificity percentages higher than 85% for both approaches. The most important discriminating variables were glucose, fructose, and 5-hydroxymethylfurfural. The untargeted approach proved to be the most promising strategy for the construction of LDA models of authentication for TVBM and BVM due to its easier applicability, rapidity, and slightly higher predictive performance. The proposed method for authenticating TBVM and BVM could be employed by Italian producers for safeguarding their valuable products.

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“…Among the arsenal of instrumental techniques available, infrared spectroscopy (IR) and mass spectrometry (MS) are the preferred ones ( Figure 1 a). Other detection techniques, such as nuclear magnetic resonance (NMR), spectroscopies (UV and fluorescence), electroanalytical analyses, or electronic noses, were less exploited in this field [ 20 , 21 , 22 , 23 , 24 , 25 ].…”

Section: Fingerprinting-based Authenticationmentioning

confidence: 99%

Authentication of Cocoa Products Based on Profiling and Fingerprinting Approaches: Assessment of Geographical, Varietal, Agricultural and Processing Features

Sentellas,

Saurina

2023

Foods

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Cocoa and its derivative products, especially chocolate, are highly appreciated by consumers for their exceptional organoleptic qualities, thus being often considered delicacies. They are also regarded as superfoods due to their nutritional and health properties. Cocoa is susceptible to adulteration to obtain illicit economic benefits, so strategies capable of authenticating its attributes are needed. Features such as cocoa variety, origin, fair trade, and organic production are increasingly important in our society, so they need to be guaranteed. Most of the methods dealing with food authentication rely on profiling and fingerprinting approaches. The compositional profiles of natural components –such as polyphenols, biogenic amines, amino acids, volatile organic compounds, and fatty acids– are the source of information to address these issues. As for fingerprinting, analytical techniques, such as chromatography, infrared, Raman, and mass spectrometry, generate rich fingerprints containing dozens of features to be used for discrimination purposes. In the two cases, the data generated are complex, so chemometric methods are usually applied to extract the underlying information. In this review, we present the state of the art of cocoa and chocolate authentication, highlighting the pros and cons of the different approaches. Besides, the relevance of the proposed methods in quality control and the novel trends for sample analysis are also discussed.

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Novel application of 1H NMR spectroscopy coupled with chemometrics for the authentication of dark chocolate

Cited by 16 publications

References 29 publications

Comprehensive Analysis of 11 Species of Euodia (Rutaceae) by Untargeted LC-IT-TOF/MS Metabolomics and In Vitro Functional Methods

Comprehensive Analysis of 11 Species of Euodia (Rutaceae) by Untargeted LC-IT-TOF/MS Metabolomics and In Vitro Functional Methods

Multivariate Statistical Models for the Authentication of Traditional Balsamic Vinegar of Modena and Balsamic Vinegar of Modena on 1H-NMR Data: Comparison of Targeted and Untargeted Approaches

Authentication of Cocoa Products Based on Profiling and Fingerprinting Approaches: Assessment of Geographical, Varietal, Agricultural and Processing Features

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