OENO IVAS 2019 banner
IVES 9 IVES Conference Series 9 OENO IVAS 9 OENO IVAS 2019 9 Analytical developments from grape to wine, spirits : omics, chemometrics approaches… 9 A new graphical interface as a tool to integrate data from GC-MS and UPLC-MS-QTOF: new compounds related with port wine aging

A new graphical interface as a tool to integrate data from GC-MS and UPLC-MS-QTOF: new compounds related with port wine aging

Abstract

Port wine value is related to its molecular profile resulting from the changes occurring during the ageing period. It is of empirical knowledge that the style is greatly affected by the oxidation regimens, i.e. bottle versus barrel storage. The final quality is rated based on sensory evaluation and the correspondent chemical profile remains largely unknown. This lack of knowledge and understanding significantly limits the ability to improve/drive Port Wine quality and consistency. 

Unravelling the chemical changes, occurring during ageing, that are responsible for the wine flavour, constitutes a critical task when one attempts to address issues related to authenticity and sensory quality. 

It has been demonstrated that some key odorants play a critical role in the perceived oxidized character of wines (1, 2). Nevertheless, the mechanisms for these key odorants formation are not fully understood; only that temperature and mainly oxygen have a synergistic impact on their formation (3). Recently it has been demonstrated that Strecker degradation substrates such as: phenolics, sugars and metals can interact resulting in a unpredictable formation of flavour molecules. 

In order to have an holistic view of the chemical system a pipeline was developed based on UPLS-MS-QTOF and GC-MS data acquisition followed by data fusion. The process is hyphenated with an in-house peak picking interface, coupled with multi- and -univariate statistics to get the most relevant compounds related in this case with Ports stored from 1 to 150 years old. 

In this work the “omics” interface was validated with a set of 37 wines; 42 biomarkers were extracted from GC-MS and 152 from UPLC-MS-QTOF. 

The development of tools such as network reconstruction provided considerable amount of information that contributed to the understanding of the kinetic contexts of the molecules (through ageing time). Clusterization of volatiles and non-volatile compounds brought further new information regarding the interaction between mechanisms and new compounds were identified, such as: SO2-phenolics reactions, phenolics-phenolics , phenolics-aldehydes, amongst other. 

This network-driven approach, integrating data from different equipment’s. has proven to be an useful tool in identifying compounds of interest related to changes occurring during food storage or ageing processes, as well as in better understanding the drivers of quality and authenticity in the final product.

DOI:

Publication date: June 19, 2020

Issue: OENO IVAS 2019

Type: Article

Authors

Ana Rita Monforte, Sara Martins, António César Silva Ferreira

Wageningen University, The Netherlands. Unilever R&D Vlaardingen, 3130 AC Vlaardingen, The Netherlands
Universidade Católica Portuguesa, CBQF – Centro de Biotecnologia e Química Fina. – Laboratório Associado, Escola Superior de Biotecnologia – Rua Arquiteto Lobão Vital, 172 4200-374 Porto

Contact the author

Keywords

data-fusion, Port, ageing, omics 

Tags

IVES Conference Series | OENO IVAS 2019

Citation

Related articles…

Assessment of the impact of actions in the vineyard and its surrounding environment on biodiversity in Rioja Alavesa (Spain)

Traditional viticulture areas have experienced in the last decades an intensification of field practices, linked to an increased use of fertilisers and phytosanitary products, and to a more intensive mechanization and uniformization of the landscape. This change in management has sometimes led to higher rates of soil erosion andloss of soil structure, fertility decline, groundwater contamination, and to an increased pressure of pests and diseases. Additionally, intensification usually leads to a simplification of landscapes, of particular concern in prestigious wine grape regions where the economical revenue encourages the conversion of land use from natural habitats to high value wine grape production. To revert this trend, it is necessary that growers implement actions that promote biodiversity in their vineyards. The aim of this study is to assess the impact of the implementation of cover crops, vegetational corridors, dry stone walls and vineyard biodiversity hotspots estimated through the study of arthropods. The work has been carried out in four vineyards in Rioja Alavesa belonging to Ostatu winery, where these infrastructures were implemented in 2020. The presence and diversity of arthropods was studied by capturing them at different times in the season and at different distances from the infrastructure using pit-fall traps in the soil and yellow, white and blue chromatic traps at the canopy level. This is a preliminary study in which all adult insects were sorted to the taxonomic level of order and Coleoptera were classified to morphospecies. The results obtained show that there is a relationship between the basic characteristics of the vineyard and the arthropods captured, with a positive effect, although also dependent on the vineyard, of the presence of infrastructure.

Variations of soil attributes in vineyards influence their reflectance spectra

Knowledge on the reflectance spectrum of soil is potentially useful since it carries information on soil chemical composition that can be used to the planning of agricultural practices. If compared with analytical methods such as conventional chemical analysis, reflectance measurement provides non-destructive, economic, near real-time data. This paper reports results from reflectance measurements performed by spectroradiometry on soils from two vineyards in south Brazil. The vineyards are close to each other, are on different geological formations, but were subjected to the same management. The objective was to detect spectral differences between the two areas, correlating these differences to variations in their chemical composition, to assess the technique’s potential to predict soil attributes from reflectance data.To that end, soil samples were collected from ten selected vine parcels. Chemical analysis yield data on concentration of twenty-one soil attributes, and spectroradiometry was performed on samples. Chemical differences significant to a 95% confidence level between the two studied areas were found for six soil attributes, and the average reflectance spectra were separated by this same level along most of the observed spectral domain. Correlations between soil reflectance and concentrations of soil attributes were looked for, and for ten soil traits it was possible to define wavelength domains were reflectance and concentrations are correlated to confidence levels from 95% to 99%. Partial Least Squares Regression (PLSR) analyses were performed comparing measured and predicted concentrations, and for fifteen out of 21 soil traits we found Pearson correlation coefficients r > 0.8. These preliminary results, which have to be validated, suggest that variations of concentration in the investigated soil attributes induce differences in reflectance that can be detected by spectroradiometry. Applications of these observations include the assessment of the chemical content of soils by spectroradiometry as a fast, low-cost alternative to chemical analytical methods.

‘Cabernet Sauvignon’ (Vitis vinifera L.) berry skin flavonol and anthocyanin composition is affected by trellis systems and applied water amounts

Trellis systems are selected in wine grape vineyards to mainly maximize vineyard yield and maintain berry quality. This study was conducted in 2020 and 2021 to evaluate six commonly utilized trellis systems including a vertical shoot positioning (VSP), two relaxed VSPs (VSP60 and VSP80), a single high wire (SH), a high quadrilateral (HQ), and a guyot (GY), combined with three levels of irrigation regimes based on different crop evapotranspiration (ETc) replacements, including a 25% ETc, 50% ETc, and 100% ETc. The results indicated SH yielded the most fruits and accumulated the most total soluble solids (TSS) at harvest in 2020, however, it showed the lowest TSS in the second season. In 2020, SH and HQ showed higher concentrations in most of the anthocyanin derivatives compared to the VSPs. Similar comparisons were noticed in 2021 as well. SH and HQ also accumulated more flavonols in both years compared to other trellis systems. Overall, this study provides information on the efficacy of trellis systems on grapevine yield and berry flavonoid accumulation in a currently warming climate.

Metabolomic discrimination of grapevine water status for Chardonnay and Pinot noir

Water status impact in viticulture has been widely explored, as it strongly affects grapevine physiology and grape chemical composition. It is considered as a key component of vitivinicultural terroir. Most of the studies concerning grapevine water status have focused on either physiological traits, or berry compounds, or traits involved in wine quality. Here, the response of grapevine to water availability during the ripening period is assessed through non-targeted metabolomics analysis of grape berries by ultra-high resolution mass spectrometry. The grapevine water status has been assessed during 2 consecutive years (2019 & 2020), through carbon isotope discrimination on juices from berries collected at maturity (21.5 brix approx.) for 2 Vitis vinifera cv. Pinot noir (PN) and Chardonnay (CH). A total of 220 grape juices were collected from 5 countries worldwide (Italy; Argentina; France; Germany; Portugal). Measured δ13C (‰) varied from -28.73 to -22.6 for PN, and from -28.79 to -21.67 for CH. These results also clearly revealed higher water stress for the 2020 vintage. The same grape juices have been analysed by Fourier Transform Ion Cyclotron Resonance Mass Spectrometry (FT-ICR-MS) and Liquid Chromatography coupled to Mass Spectrometry (LC-qTOF-MS), leading to the detection of up to 4500 CHONS containing elemental compositions, and thus likely tens of thousands of individual compounds, which include fatty acids, organic acids, peptides, phenolics, also with high levels of glycosylation. Multivariate statistical analysis revealed that up to 160 elemental compositions, covering the whole range of detected masses (100 –1000 m/z), were significantly correlated to the observed gradients of water status. Examples of chemical markers, which are representative of these complex fingerprints, include various derivatives of the known abscisic acid (ABA), such as phaesic acid or abscisic acid glucose ester, which are significantly correlated with higher water stress, regardless of the variety. Cultivar-specific behaviours could also be identified from these fingerprints. Our results provide an unprecedented representation of the metabolic diversity, which is involved in the water status regulation at the grape level, and which could contribute to a better knowledge of the grapevine mitigation strategy in a climate change context.

Geospatial trends of bioclimatic indexes in the topographically complex region of Barolo DOCG

Barolo DOCG is an economically important wine producing region in Northwest Italy. It is a small region of approximately 70 km2 gross area. The topography is very complex with steep sloped hills ranging in elevation from below 200 m to 550 m. Barolo DOCG wine is made exclusively from the Nebbiolo grape. Bioclimatic indexes are often used in viticulture to gain a better understanding of broader climate trends which can be compared temporally and geographically. These indexes are also used for identifying potential phenological timing, growing region suitability, and potential risks associated with expected climatic changes. Understanding how topography influences bioclimatic indexes can help with understanding of mesoscale climate behaviour leading to improved decision making and risk management strategies. The average monthly maximum and minimum temperatures, the Cool Night Index, the Huglin Index, and the monthly diurnal range (from July to October) were calculated using data from 45 weather stations within a 40 km radius of the Barolo DOCG growing area between the years 1996 and 2019. Linear and multiple regression models were developed using independent variables (elevation, aspect, slope) extracted from a digital elevation model to identify significant relationships. Bioclimatic indexes were then kriged with external drift using independent variables that showed significant relationships with the bioclimatic index using a 100 m resolution grid. The maximum monthly temperatures and the Huglin Index showed consistent significant negative relationships with elevation in all years. The minimum monthly temperatures showed no relationship with elevation but in some months a small but significant relationship was observed with aspect. Due to the lack of a relationship between minimum monthly temperatures and elevation compared to the significant relationship between maximum monthly temperatures and elevation, monthly diurnal range had a negative relationship with elevation.