Successful combination of benchtop nuclear magnetic resonance spectroscopy and chemometric tools: A review

Galvan, Diego; Aguiar, Leticia Magalhães de; Bona, Evandro; Marini, Federico; Killner, Mário Henrique Montazzolli

doi:10.1016/j.aca.2023.341495

Cited by 21 publications

(7 citation statements)

References 83 publications

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“…Nuclear magnetic resonance (NMR) technology, as one of the modern, accurate diagnostic methods, relies on the response of all proton-bearing compounds in the sample to achieve qualitative and quantitative analysis, which offers some advantages over other methods such as fast analysis, simple in sample preparation, it being highly robust and highly reproducible, having stronger specificity, not requiring specific reference substances, and not relying on chromatographic separation [20]. NMR can collect all the chemical information of TCM, which is consistent with the holistic idea of TCM and can be a more comprehensive and effective tool for quality control [21]. In the past few years, NMR has been widely used in the quality control [22] and authenticity identification of many kinds of TCM [23,24].…”

Section: Introductionmentioning

confidence: 81%

Classification and Authentication of Lonicerae Japonicae Flos and Lonicerae Flos by Using 1H-NMR Spectroscopy and Chemical Pattern Recognition Analysis

Liu,

Jin,

et al. 2023

Molecules

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Lonicerae japonicae flos and Lonicerae flos are increasingly widely used in food and traditional medicine products around the world. Due to their high demand and similar appearance, they are often used in a confused or adulterated way; therefore, a rapid and comprehensive analytical method is highly required. In this case, the comparative analysis of a total of 100 samples with different species, growth modes, and processing methods was carried out by nuclear magnetic resonance (1H-NMR) spectroscopy and chemical pattern recognition analysis. The obtained 1H-NMR spectrums were employed by principal component analysis (PCA), partial least-squares discriminant analysis (PLS-DA), orthogonal partial least-squares discriminant analysis (OPLS-DA), and linear discriminant analysis (LDA). Specifically, after the dimensionality reduction of data, linear discriminant analysis (LDA) exhibited good classification abilities for the species, growth modes, and processing methods. It is worth noting that the sample prediction accuracy from the testing set and the cross-validation predictions of the LDA models were higher than 95.65% and 98.1%, respectively. In addition, the results showed that macranthoidin A, macranthoidin B, and dipsacoside B could be considered as the main differential components of Lonicerae japonicae flos and Lonicerae Flos, while secoxyloganin, secologanoside, and sweroside could be responsible for distinguishing cultivated and wild Lonicerae japonicae Flos. Accordingly, 1H-NMR spectroscopy combined with chemical pattern recognition gives a comprehensive overview and provides new insight into the quality control and evaluation of Lonicerae japonicae flos.

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Section: Introductionmentioning

confidence: 81%

Classification and Authentication of Lonicerae Japonicae Flos and Lonicerae Flos by Using 1H-NMR Spectroscopy and Chemical Pattern Recognition Analysis

Liu,

Jin,

et al. 2023

Molecules

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“…In conclusion, it is fair to say that NMR is an expensive analytical tool and not many laboratories have access to this machinery, but the advantages of short and simple analysis are undisputable. Moreover, benchtop NMR devices having lower prices are appearing on the market, and they are already being used in foodomics [37], in particular dairy analysis [38], and they could be adopted for such analysis after an improvement of this exploratory model.…”

Section: Discussionmentioning

confidence: 99%

1H-NMR Approach for the Discrimination of PDO Grana Padano Cheese from Non-PDO Cheeses

Maestrello,

Solovyev,

Franceschi

et al. 2024

Foods

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Protected Designation of Origin cheeses are products with high-quality standards that can claim higher prices on the market. For this reason, non-PDO cheeses with lower quality can be mislabeled as PDO or mixed with it for economic gain especially when the product is in a shredded form. Luckily, the production of PDO cheese is subjected to strict procedural specification rules that result in a product with a defined profile of its metabolites, which can be used for authentication purposes. In this study, an NMR metabolomic approach combined with multivariate analysis was implemented to build a classification model able to discriminate PDO Grana Padano cheese from a large dataset of competitors. The great advantage of the proposed approach is a simple sample preparation, obtaining a holistic overview of the analyzed samples. The untargeted approach highlighted a “typical profile” of Grana Padano samples, which could be used for protection purposes. In parallel, the targeted results allowed us to identify potential chemicals, such as lactate, some amino acids and lipids. These initial results could open the road to a potential new additional tool to check the authenticity of PDO cheeses in the future.

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“…From this point, chemometrics are useful techniques to separate informative data from noise, extract hidden correlations, and provide a visual approach for both qualitative and quantitative multivariate data analysis. In general, chemometric approaches are applied for explorative analysis, classification, and multivariate calibration purposes [ 52 ]. In this study, the explorative analysis and classification between pure and adulterated SBH samples are evaluated by using principal component analysis (PCA) and soft independent modeling of class analogy (SIMCA) methods, respectively.…”

Section: Methodsmentioning

confidence: 99%

Non-Targeted Detection and Quantification of Food Adulteration of High-Quality Stingless Bee Honey (SBH) via a Portable LED-Based Fluorescence Spectroscopy

Suhandy

Riza

Yulia

et al. 2023

Foods

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Stingless bee honey (SBH) is rich in phenolic compounds and available in limited quantities. Authentication of SBH is important to protect SBH from adulteration and retain the reputation and sustainability of SBH production. In this research, we use portable LED-based fluorescence spectroscopy to generate and measure the fluorescence intensity of pure SBH and adulterated samples. The spectrometer is equipped with four UV-LED lamps (peaking at 365 nm) as an excitation source. Heterotrigona itama, a popular SBH, was used as a sample. 100 samples of pure SBH and 240 samples of adulterated SBH (levels of adulteration ranging from 10 to 60%) were prepared. Fluorescence spectral acquisition was measured for both the pure and adulterated SBH samples. Principal component analysis (PCA) demonstrated that a clear separation between the pure and adulterated SBH samples could be established from the first two principal components (PCs). A supervised classification based on soft independent modeling of class analogy (SIMCA) achieved an excellent classification result with 100% accuracy, sensitivity, specificity, and precision. Principal component regression (PCR) was superior to partial least squares regression (PLSR) and multiple linear regression (MLR) methods, with a coefficient of determination in prediction (R2p) = 0.9627, root mean squared error of prediction (RMSEP) =4.1579%, ratio prediction to deviation (RPD) = 5.36, and range error ratio (RER) = 14.81. The LOD and LOQ obtained were higher compared to several previous studies. However, most predicted samples were very close to the regression line, which indicates that the developed PLSR, PCR, and MLR models could be used to detect HFCS adulteration of pure SBH samples. These results showed the proposed portable LED-based fluorescence spectroscopy has a high potential to detect and quantify food adulteration in SBH, with the additional advantages of being an accurate, affordable, and fast measurement with minimum sample preparation.

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Successful combination of benchtop nuclear magnetic resonance spectroscopy and chemometric tools: A review

Cited by 21 publications

References 83 publications

Classification and Authentication of Lonicerae Japonicae Flos and Lonicerae Flos by Using 1H-NMR Spectroscopy and Chemical Pattern Recognition Analysis

Classification and Authentication of Lonicerae Japonicae Flos and Lonicerae Flos by Using 1H-NMR Spectroscopy and Chemical Pattern Recognition Analysis

1H-NMR Approach for the Discrimination of PDO Grana Padano Cheese from Non-PDO Cheeses

Non-Targeted Detection and Quantification of Food Adulteration of High-Quality Stingless Bee Honey (SBH) via a Portable LED-Based Fluorescence Spectroscopy

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