Supercritical fluid chromatography coupled to high-resolution tandem mass spectrometry: an innovative one-run method for the comprehensive assessment of chocolate quality and authenticity

Rektorisova, Michaela; Hrbek, Vojtěch; Tomaniová, Monika; Cuhra, Petr; Hajšlová, Jana

doi:10.1007/s00216-022-04246-6

Cited by 2 publications

(2 citation statements)

References 42 publications

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“…In addition, the profile of volatiles treated with PCA or LDA provide reasonable discrimination between continental origins (America, Africa, and Asia). Based on an alternative novel technique such as ultrahigh performance supercritical fluid chromatography coupled to high-resolution tandem mass spectrometry (UHPSFC-HRMS), Rektorisova et al determined multiple analytical parameters from a single run method, including cocoa butter equivalents (CBEs), milk fat content, non-fat cocoa, and sugars profile to quality cocoa indexes [ 60 ]. The volatile profile determined by headspace-solid phase microextraction GC-MS (HS-SPME/GC-MS) was also used to study different genotypes of cocoa beans from Latin America [ 48 ].…”

Section: Profiling-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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Section: Profiling-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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“…24 As a result, it is applicable for the nontargeted comprehensive analysis of complex samples. Coupling SFC with HRMS for NTS has enabled the detection of various contaminants of emerging concern in surface waters by Bieber et al, 24 20 novel micropollutants in groundwater by Tisler et al, 25 as well as analysis of oxygenated polycyclic aromatic chemicals in oils 26 and monitoring of the quality of chocolate. 27 In spite of the obvious similarities of RPLC/ESI/HRMS and SFC/ESI/ HRMS, semiquantification has only been applied to the former.…”

Section: Introductionmentioning

confidence: 99%

Electrospray Ionization Efficiency Predictions and Analytical Standard Free Quantification for SFC/ESI/HRMS

Bieber¹,

Letzel²,

Kruve

2023

J. Am. Soc. Mass Spectrom.

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Supercritical fluid chromatography (SFC) is a promising, sustainable, and complementary alternative to liquid chromatography (LC) and has often been coupled with high resolution mass spectrometry (HRMS) for nontarget screening (NTS). Recent developments in predicting the ionization efficiency for LC/ESI/HRMS have enabled quantification of chemicals detected in NTS even if the analytical standards of the detected and tentatively identified chemicals are unavailable. This poses the question of whether analytical standard free quantification can also be applied in SFC/ES/HRMS. We evaluate both the possibility to transfer an ionization efficiency predictions model, previously trained on LC/ESI/HRMS data, to SFC/ESI/HRMS as well as training a new predictive model on SFC/ESI/HRMS data for 127 chemicals. The response factors of these chemicals ranged over 4 orders of magnitude in spite of a postcolumn makeup flow, expectedly enhancing the ionization of the analytes. The ionization efficiency values were predicted based on a random forest regression model from PaDEL descriptors and predicted values showed statistically significant correlation with the measured response factors (p < 0.05) with Spearman’s rho of 0.584 and 0.669 for SFC and LC data, respectively. Moreover, the most significant descriptors showed similarities independent of the chromatography used for collecting the training data. We also investigated the possibility to quantify the detected chemicals based on predicted ionization efficiency values. The model trained on SFC data showed very high prediction accuracy with median prediction error of 2.20×, while the model pretrained on LC/ESI/HRMS data yielded median prediction error of 5.11×. This is expected, as the training and test data for SFC/ESI/HRMS have been collected on the same instrument with the same chromatography. Still, the correlation observed between response factors measured with SFC/ESI/HRMS and predicted with a model trained on LC data hints that more abundant LC/ESI/HRMS data prove useful in understanding and predicting the ionization behavior in SFC/ESI/HRMS.

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Supercritical fluid chromatography coupled to high-resolution tandem mass spectrometry: an innovative one-run method for the comprehensive assessment of chocolate quality and authenticity

Cited by 2 publications

References 42 publications

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

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

Electrospray Ionization Efficiency Predictions and Analytical Standard Free Quantification for SFC/ESI/HRMS

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