Spelt authenticity assessment using a rapid and simple Fourier transform infrared spectroscopy (FTIR) method combined to advanced chemometrics

Tsagkaris, Aristeidis S.; Kalogiouri, Natasa P.; Hrbek, V.; Hajšlová, Jana

doi:10.1007/s00217-022-04128-2

Cited by 7 publications

(5 citation statements)

References 39 publications

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“…FTIR spectroscopy is a fast, low-cost, green and no sample pretreatment required technique and these advantages make it very popular for research applications. In combination with chemometrics, they have gained significant attention as a potential tool for cheese authenticity analysis, and they can be a useful tool for the detection of fraudulent practices in the dairy industry and for ensuring the authenticity of cheese products [6,[21][22][23][24][25].…”

Section: Discussionmentioning

confidence: 99%

“…However, OPLS-DA adds an additional step to the analysis that involves the extraction of orthogonal (uncorrelated) components that capture variation in the data that is not related to class labels. This orthogonalization step helps to remove any variation in the data that is not related to class labels, which can improve the predictive ability of the model and make it more robust to overfitting compared to PLS-DA [24,26].…”

Section: Discussionmentioning

confidence: 99%

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Discrimination of Anari Cheese Samples in Comparison with Halloumi Cheese Samples Regarding the Origin of the Species by FTIR Measurements and Chemometrics

Tarapoulouzi,

Theocharis

2023

Analytica

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Nowadays, adulteration of traditional food products is a very important field in the general food authenticity sector. Moreover, it is important to create databases with authentic traditional products. In Cyprus, research about the traditional dairy products is scarce. Anari is predominantly made from goat’s and sheep’s milk, but milk from cows can also be used. It is produced during the process of Halloumi cheese making. Classification of Halloumi and Anari cheese took place in two classes, thus per cheese type, and after that in milk species subclasses such as cow and goat-sheep origins for each cheese type. This research study aims to enlighten the field of food authenticity in terms of traditional Cypriot dairy products. The first step of the methodology is the freeze-drying process for lyophilization of samples. Forty-four samples have been analyzed thus far, including both Halloumi and Anari cheese. Measurements for each sample were obtained by using Fourier Transformed Infrared (FTIR) Spectroscopy. Interpretation of the extensive data was undertaken via Orthogonal Partial Least Squares-Discriminant Analysis (OPLS-DA), and through the SIMCA chemometrics package. Characterization of Anari cheese by applying FTIR took place. In terms of cheese type, Halloumi and Anari cheese samples were classified correctly. In addition, Anari samples were classified correctly regarding the milk species’ origin. The proposed experimental procedure along with chemometrics allow the detection of the milk species’ origin of traditional Anari samples, highlighting the importance of FTIR spectroscopy in combination with chemometrics in food authenticity. Creation of a database with Anari samples from Cyprus has started, and this is a very important step towards authenticity of traditional dairy products of Cyprus.

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Section: Discussionmentioning

confidence: 99%

Section: Discussionmentioning

confidence: 99%

Discrimination of Anari Cheese Samples in Comparison with Halloumi Cheese Samples Regarding the Origin of the Species by FTIR Measurements and Chemometrics

Tarapoulouzi,

Theocharis

2023

Analytica

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“…A cut‐off value of 1.0 was selected for the VIP scores 27 . Finally, the validity of the model was evaluated through cross‐validation parameters (R2Y: goodness of fit, Q2Y: goodness of prediction) and permutation plots 28 . Loading plots were utilized to assess how strongly each mass feature affects a principal component.…”

Section: Methodsmentioning

confidence: 99%

“…27 Finally, the validity of the model was evaluated through cross-validation parameters (R2Y: goodness of fit, Q2Y: goodness of prediction) and permutation plots. 28 Loading plots were utilized to assess how strongly each mass feature affects a principal component. Those with a high degree of influence were further explored, plausible formulas were proposed by the Formula Finder tool in SCIEX OS software, and tenable candidates were suggested by the SCIEX Natural Products High Resolution MS/MS Spectral Library.…”

Section: Non-target Screening and Chemometricsmentioning

confidence: 99%

Investigation of Rosa species by an optimized LC‐QTOF‐MS/MS method using targeted and non‐targeted screening strategies combined with multivariate chemometrics

Mitsikaris,

Kostas,

Mourtzinos

et al. 2024

Phytochemical Analysis

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IntroductionPlants of the Rosa genus are renowned for their pronounced and pleasant aroma and colors.ObjectiveThe aim of this work was to develop a novel liquid chromatographic triple quadrupole time‐of‐flight tandem mass spectrometric (LC‐QTOF‐MS/MS) method for the investigation of the bioactive fingerprint of petals of different genotypes belonging to Rosa damascena and Rosa centifolia species.MethodologyCentral composite design (CCD) of response surface methodology (RSM) was used for the optimization of the LC‐QTOF‐MS/MS method. The method was validated and target, suspect, and non‐target screening workflows were applied. Statistical analysis and chemometric tools were utilized to explore the metabolic fingerprint of the Rosa species.ResultsRSM revealed that the optimal extraction parameters involved mixing 11 mg of sample with 1 mL of MeOH:H2O (70:30, v/v). Target analysis confirmed the presence of 11 analytes, all of which demonstrated low limits of quantification (LOQs; as low as 0.048 ng mg−1) and sufficient recoveries (RE: 85%–107%). In total, 28 compounds were tentatively identified through suspect analysis. Non‐target analysis enabled the generation of robust OPLS‐DA and HCA models that classified the samples according to their species with 100% accuracy.ConclusionsA novel LC‐QTOF‐MS/MS method was developed and applied in the analysis of 47 R. centifolia and R. damascena flowers belonging to different genotypes.

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“…As these grains command a premium price, there is an economic benefit to devising new tactics for adulteration, tampering, substitution, etc. Thus, there is a need to address this through the development of new methods for distinguishing spelt and wheat [18,19]. At this point, it is necessary to mention that addressing the economic or nutritional benefits of spelt over wheat is outside the scope of this work.…”

Section: Introductionmentioning

confidence: 99%

Development of Non-Targeted Mass Spectrometry Method for Distinguishing Spelt and Wheat

Nichani

Uhlig²,

Colson³

et al. 2022

Foods

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Food fraud, even when not in the news, is ubiquitous and demands the development of innovative strategies to combat it. A new non-targeted method (NTM) for distinguishing spelt and wheat is described, which aids in food fraud detection and authenticity testing. A highly resolved fingerprint in the form of spectra is obtained for several cultivars of spelt and wheat using liquid chromatography coupled high-resolution mass spectrometry (LC-HRMS). Convolutional neural network (CNN) models are built using a nested cross validation (NCV) approach by appropriately training them using a calibration set comprising duplicate measurements of eleven cultivars of wheat and spelt, each. The results reveal that the CNNs automatically learn patterns and representations to best discriminate tested samples into spelt or wheat. This is further investigated using an external validation set comprising artificially mixed spectra, samples for processed goods (spelt bread and flour), eleven untypical spelt, and six old wheat cultivars. These cultivars were not part of model building. We introduce a metric called the D score to quantitatively evaluate and compare the classification decisions. Our results demonstrate that NTMs based on NCV and CNNs trained using appropriately chosen spectral data can be reliable enough to be used on a wider range of cultivars and their mixes.

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Spelt authenticity assessment using a rapid and simple Fourier transform infrared spectroscopy (FTIR) method combined to advanced chemometrics

Cited by 7 publications

References 39 publications

Discrimination of Anari Cheese Samples in Comparison with Halloumi Cheese Samples Regarding the Origin of the Species by FTIR Measurements and Chemometrics

Discrimination of Anari Cheese Samples in Comparison with Halloumi Cheese Samples Regarding the Origin of the Species by FTIR Measurements and Chemometrics

Investigation of Rosa species by an optimized LC‐QTOF‐MS/MS method using targeted and non‐targeted screening strategies combined with multivariate chemometrics

Development of Non-Targeted Mass Spectrometry Method for Distinguishing Spelt and Wheat

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