Unrevealing the Damage Fingerprint on Hazelnut Metabolome by Multiomic Platforms and AI-Aided Strategies.

The brown marmorated stink bug () poses a significant threat to hazelnut crops by affecting kernel development and causing quality defects, reducing the market value. While previous studies have identified bitter-tasting compounds in affected kernels, the impact of stink bug feeding on the hazelnut metabolome, particularly concerning aroma precursors, remains underexplored. This study aims to map the nonvolatile metabolome and volatilome of hazelnut samples obtained by caging on different cultivars in two locations to identify markers for diagnosing stink bug damage.

Artificial intelligence decision making tools in food metabolomics: Data fusion unravels synergies within the hazelnut (Corylus avellana L.) metabolome and improves quality prediction.

This study investigates the metabolome of high-quality hazelnuts (Corylus avellana L.) by applying untargeted and targeted metabolome profiling techniques to predict industrial quality. Utilizing comprehensive two-dimensional gas chromatography and liquid chromatography coupled with high-resolution mass spectrometry, the research characterizes the non-volatile (primary and specialized metabolites) and volatile metabolomes.

Artificial Intelligence Sensing: Effective Flavor Blueprinting of Tea Infusions for a Quality Control Perspective.

Tea infusions are the most consumed beverages in the world after water; their pleasant yet peculiar flavor profile drives consumer choice and acceptance and becomes a fundamental benchmark for the industry. Any qualification method capable of objectifying the product's sensory features effectively supports industrial quality control laboratories in guaranteeing high sample throughputs even without human panel intervention. The current study presents an integrated analytical strategy acting as an Artificial Intelligence decision tool for black tea infusion aroma and taste blueprinting.

A New Blend of Litsea cubeba, Pinus mugo, and Cymbopogon winterianus Essential Oil Active as an Anti-tyrosinase Ingredient in Topical Formulations.

Tyrosinase is a target enzyme to be inhibited in order to reduce excessive melanin production and prevent typical age-related skin disorders. Essential oils are complex mixtures of volatile compounds, belonging mainly to monoterpenoids and sesquiterpenoids, which have been relatively little studied as tyrosinase inhibitors. Among the monoterpenoids, citral (a mixture of neral and geranial) is a fragrance compound in several essential oils that has shown interesting tyrosinase inhibitory activity.

Diterpenes stability of commercial blends of roasted and ground coffees packed in copolymer coupled with aluminium and eco-friendly capsules.

Diterpenes are group of compounds of the terpenic fraction of roasted coffee and account for about 7-20 % (w/w) of the lipid fraction. Several parameters can influence their occurrence in coffee beans and beverages including species and post-harvest processing. Diterpenes in coffee have been studied extensively, but to the best of the authors' knowledge, there is no information in the literature on their stability over time.

Cocoa quality: Chemical relationship of cocoa beans and liquors in origin identitation.

In this study, HS-SPME-GC-MS was applied in combination with machine learning tools to the identitation of a set of cocoa samples of different origins. Untargeted fingerprinting and profiling approaches were tested for their informative, discriminative and classification ability provided by the volatilome of the raw beans and liquors inbound at the factory in search of robust tools exploitable for long-time studies. The ability to distinguish the country of origin on both beans and liquors is not so obvious due to processing steps accompanying the transformation of the beans, but this capacity is of particular interest to the chocolate industry as both beans and liquors can enter indifferently into the processing of chocolate.

Artificial Intelligence decision-making tools based on comprehensive two-dimensional gas chromatography data: the challenge of quantitative volatilomics in food quality assessment.

Effective investigation of food volatilome by comprehensive two-dimensional gas chromatography with parallel detection by mass spectrometry and flame ionization detector (GC×GC-MS/FID) gives access to valuable information related to industrial quality. However, without accurate quantitative data, results transferability over time and across laboratories is prevented. The study applies quantitative volatilomics by multiple headspace solid phase microextraction (MHS-SPME) to a large selection of hazelnut samples (Corylus avellana L.

Augmented visualization by computer vision and chromatographic fingerprinting on comprehensive two-dimensional gas chromatographic patterns: Unraveling diagnostic signatures in food volatilome.

Computer Vision is an approach of Artificial Intelligence (AI) that conceptually enables "computers and systems to derive useful information from digital images" giving access to higher-level information and "take actions or make recommendations based on that information". Comprehensive two-dimensional chromatography gives access to highly detailed, accurate, yet unstructured information on the sample's chemical composition, and makes it possible to exploit the AI concepts at the data processing level (e.g.

Extending the breadth of saliva metabolome fingerprinting by smart template strategies and effective pattern realignment on comprehensive two-dimensional gas chromatographic data.

Comprehensive two-dimensional gas chromatography with time-of-flight mass spectrometry (GC × GC-TOFMS) is one the most powerful analytical platforms for chemical investigations of complex biological samples. It produces large datasets that are rich in information, but highly complex, and its consistency may be affected by random systemic fluctuations and/or changes in the experimental parameters. This study details the optimization of a data processing strategy that compensates for severe 2D pattern misalignments and detector response fluctuations for saliva samples analyzed across 2 years.

Potential Aroma Chemical Fingerprint of Oxidised Coffee Note by HS-SPME-GC-MS and Machine Learning.

This study examines the volatilome of good and oxidised coffee samples from two commercial coffee species (i.e., (arabica) and (robusta)) in different packagings (i.

Integrated Strategy for Informative Profiling and Accurate Quantification of Key-Volatiles in Dried Fruits and Nuts: An Industrial Quality Control Perspective.

Edible nuts and dried fruits, usually traded together in the global market, are one of the cornerstones of the Mediterranean diet representing a source of essential nutrients and bioactives. The food industry has an interest in the selection of high-quality materials for new product development while also matching consumers' expectations in terms of sensory quality. In this study, walnuts (), almonds (), and dried pineapples () are selected as food models to develop an integrated analytical strategy for the informative volatile organic compounds (VOCs) quali- and quantitative profiling.

Anharmonic Aspects in Vibrational Circular Dichroism Spectra from 900 to 9000 cm for Methyloxirane and Methylthiirane.

Vibrational circular dichroism (VCD) spectra and the corresponding IR spectra of the chiral isomers of methyloxirane and of methylthiirane have been reinvestigated, both experimentally and theoretically, with particular attention to accounting for anharmonic corrections, as calculated by the GVPT2 approach. De novo recorded VCD spectra in the near IR (NIR) range regarding CH-stretching overtone transitions, together with the corresponding NIR absorption spectra, were also considered and accounted for, both with the GVPT2 and with the local mode approaches. Comparison of the two methods has permitted us to better describe the nature of active "anharmonic" modes in the two molecules and the role of mechanical and electrical anharmonicity in determining the intensities of VCD and IR/NIR data.

Acrylamide in coffee: What is known and what still needs to be explored. A review.

Acrylamide (AA) is a product of food heating process that is widely present in cooked foods and known to be toxic to humans. Exposure data has revealed coffee to be one of the sources of this toxicant in adult diets. A great deal of effort has been invested into finding ways of reducing AA formation during coffee processing.

L. Natural Signature: Chiral Recognition of Selected Informative Components in the Volatilome of High-Quality Hazelnuts.

The volatile fraction of plant-based foods provides useful functional information concerning sample-related variables such as plant genotype and phenotype expression, pedoclimatic and harvest conditions, transformation/processing technologies, and can be informative about the sensory quality. In this respect, the enantiomeric recognition of the chiral compounds increases the level of information in profiling studies, being the biosynthesis of native compounds often stereo-guided. Chiral native volatiles mostly show an enantiomeric excess that enables origin authentication or support correlation studies between chemical patterns and sensory profiles.

L. Aroma Blueprint: Potent Odorants Signatures in the Volatilome of High Quality Hazelnuts.

The volatilome of hazelnuts ( L.) encrypts information about phenotype expression as a function of cultivar/origin, post-harvest practices, and their impact on primary metabolome, storage conditions and shelf-life, spoilage, and quality deterioration. Moreover, within the bulk of detectable volatiles, just a few of them play a key role in defining distinctive aroma (i.

Immobilization of phosphonium-based ionic liquid stationary phases extends their operative range to routine applications in the flavor, fragrance and natural product fields.

Phosphonium-based ionic liquids (ILs) have proven to be successful stationary phases (SPs) for gas chromatography (GC) in several fields of application because of their unique selectivity and good chromatographic properties. This study focuses on the use of two ILs as GC SPs that are based on the phosphonium derivatives trihexyl(tetradecyl)phosphonium chloride ([P] [Cl]), and trihexyl(tetradecyl)phosphonium bis[(trifluoromethyl)sulfonyl]imide ([P][NTf]), which have previously been shown to be complementary in terms of chromatographic selectivity and retention. Their application in routine analysis has been limited by their lower maximum allowable operating temperatures (MAOT) (200 °C for the [P][Cl] IL and 180 °C for [P][NTf]), which restricts their use to samples that consist of analytes with relatively high volatility.

Gas chromatography of essential oil: State-of-the-art, recent advances, and perspectives.

This review is an overview of the recent advances of gas chromatography in essential oil analysis; in particular, it focuses on both the new stationary phases and the advanced analytical methods and instrumentations. A paragraph is dedicated to ionic liquids as gas chromatography stationary phases, showing that, thanks to their peculiar selectivity, they can offer a complementary contribution to conventional stationary phases for the analysis of complex essential oils and the separation of critical pairs of components. Strategies to speed-up the analysis time, thus answering to the ever increasing request for routine essential oils quality control, are also discussed.

Adulteration of Essential Oils: A Multitask Issue for Quality Control. Three Case Studies: Mill., (L.) Osbeck and (Maiden & Betche) Cheel.

The quality control of essential oils (EO) principally aims at revealing the presence of adulterations and at quantifying compounds that are limited by law by evaluating EO chemical compositions, usually in terms of the normalised relative abundance of selected markers, for comparison to reference values reported in pharmacopoeias and/or international norms. Common adulterations of EO consist of the addition of cheaper EO or synthetic materials. This adulteration can be detected by calculating the percent normalised areas of selected markers or the enantiomeric composition of chiral components.

Chromatographic Fingerprinting Enables Effective Discrimination and Identitation of High-Quality Italian Extra-Virgin Olive Oils.

The challenging process of high-quality food authentication takes advantage of highly informative chromatographic fingerprinting and its identitation potential. In this study, the unique chemical traits of the complex volatile fraction of extra-virgin olive oils from Italian production are captured by comprehensive two-dimensional gas chromatography coupled to time-of-flight mass spectrometry and explored by pattern recognition algorithms. The consistent realignment of untargeted and targeted features of over 73 samples, including oils obtained by different olive cultivars ( = 24), harvest years ( = 3), and processing technologies, provides a solid foundation for sample identification and discrimination based on production region ( = 6).

Citral-Containing Essential Oils as Potential Tyrosinase Inhibitors: A Bio-Guided Fractionation Approach.

Excessive melanin production causes serious dermatological conditions as well as minor aesthetic problems (i.e., freckles and solar lentigo).

Delineating the extra-virgin olive oil aroma blueprint by multiple headspace solid phase microextraction and differential-flow modulated comprehensive two-dimensional gas chromatography.

Comprehensive two-dimensional gas chromatography with parallel mass spectrometry and flame ionization detection (GC × GC-MS/FID) enables effective chromatographic fingerprinting of complex samples by comprehensively mapping untargeted and targeted components. Moreover, the complementary characteristics of MS and FID open the possibility of performing multi-target quantitative profiling with great accuracy. If this synergy is applied to the complex volatile fraction of food, sample preparation is crucial and requires appropriate methodologies capable of providing true quantitative results.

Exploring the Extra-Virgin Olive Oil Volatilome by Adding Extra Dimensions to Comprehensive Two-Dimensional Gas Chromatography and Time-of-Flight Mass Spectrometry Featuring Tandem Ionization: Validation of Ripening Markers in Headspace Linearity Conditions.

Background: Comprehensive two-dimensional gas chromatography (GC×GC) combined with time-of-flight (TOF) MS is the most informative analytical approach for chemical characterization of the complex food volatilome. Key analytical features include separation power and resolution enhancement, improved sensitivity, and structured separation patterns from chemically correlated analytes.

Objective: In this study, we explore the complex extra-virgin olive oil volatilome by combining headspace (HS) solid-phase microextraction (SPME), applied under HS linearity conditions to GC×GC-TOF MS and featuring hard and soft ionization in tandem.

Chemical fingerprinting strategies based on comprehensive two-dimensional gas chromatography combined with gas chromatography-olfactometry to capture the unique signature of Piemonte peppermint essential oil (Mentha x piperita var Italo-Mitcham).

Accurate, reliable, and informative mapping of untargeted and targeted components across many samples is here performed by combining off-line GC-Olfactometry (GC-O) and comprehensive two-dimensional gas chromatography (GC×GC) coupled to time-of-flight mass spectrometry with variable ionization energy (TOF MS featuring Tandem Ionization™). In particular, untargeted and targeted (UT) features patterns are processed by chromatographic fingerprinting, giving differential priority to potent odorants' retention-times regions. Distinguishing peppermint essential oil (EO) from Piedmont (Italy - Mentha × piperita L.