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 Strategies for sample preparation and data handling in GC-MS wine applications

Strategies for sample preparation and data handling in GC-MS wine applications

Abstract

It is often said that wine is a complex matrix and the chemical analysis of wine with the thousands of compounds detected and often measured is proof. New technologies can assist not only in separating and identifying wine compounds, but also in providing information about the sample as a whole. 

Information-rich techniques can offer a fingerprint of a sample (untargeted analysis), a comprehensive view of its chemical composition. Applying statistical analysis directly to the raw data can significantly reduce the number of compounds to be identified to the ones relevant to a particular scientific question. More data can equal more information, but also more noise for the subsequent statistical handling. 

Therefore, strategies to reduce the some of the data can already be applied at the chemical analysis stage without loss of information. 

Using GCMS as analysis tool, an experiment was designed to evaluate on one hand different sample preparation methods, and on the other hand data handling strategies for the results. Twenty-six commercial wines from three cultivars (Chenin Blanc, Chardonnay, Sauvignon Blanc) and two winemaking styles (with and without wood contact) were subjected to three types of sample preparation (liquid/liquid extraction with three solvents, SPE on two stationary phases, HS-SPME on four fibres) before injection into GCMS. The various chemistries and polarities of the extraction solvents and stationary phases used resulted in different types of compounds being extracted from the wines. 

The TIC data was exported as a continuous signal (the chromatogram itself), as integrated peaks identified by their RTs, and as a (RT_m/z, abundance) matrix. Each type of data was submitted to PCA to underscore any natural grouping in the data. OPLS-DA and S-plots were subsequently used to determine the signals associated to cultivar discrimination and style. The raw data was revisited, and MS spectra extracted for the signals of interest, leading to the identification of the drivers (ions/compounds) for cultivars and style. 

The strategies for sample preparation and data extraction were evaluated based on their feasibility and potential for data mining. Additionally, this type of work can be of further use as a basis for developing screening or targeted analyses, based on the groups of analytes extracted during various sample preparation procedures.

DOI:

Publication date: June 23, 2020

Issue: OENO IVAS 2019

Type: Article

Authors

Astrid Buica, Cody Williams, Mpho Mafata, Andrei Medvedovici, Costel Sarbu, Lucky Mokwen 

Institute for Grape and Wine Sciences, Stellenbosch University, South Africa 
Department of Viticulture and Oenology, Stellenbosch University, South Africa 
Department of Analytical Chemistry, Faculty of Chemistry, University of Bucharest, Romania 
Department of Analytical Chemistry, Faculty of Chemistry and Chemical Engineering, University Babes-Bolyai, Cluj-Napoca, Romania 
Central Analytical Facility, Stellenbosch University, South Africa 

Contact the author

Keywords

data mining, GCMS, sample preparation, untargeted analysis

Tags

IVES Conference Series | OENO IVAS 2019

Citation

Related articles…

Effect of fertigation strategies to adapt PGI Côtes de Gascogne production to hot vintage

The development of fertigation could be a possible solution to adapt PGI Côtes de Gascogne (south-western France) wine production to climate change. The goal would be to limit the negative effects of water stress on yield performance expectation (around 15 tons per hectare) and to make the use of fertilizers more efficient. This study aimed to compare the effects of three strategies of water and minerals supply on grapes and wines qualities. Two fertigation practices were compared to a rainfed control which is the current standard of the local grape growing production. The fertilizers (nitrogen and potassium) were (i) fully brought by irrigation pipe during the season, (ii) partially brought by irrigation pipe and partially on the soil or (iii) fully brought on the soil at the beginning of the season for the non-irrigated control (local standard). The trial was run on cv. Colombard trained on spur pruned with vertical shoot positioning system on a sandy-silty-clay soil over the 2020 vintage which was particularly hot for the region. Moderate to strong water deficit appeared during the growing period of the berries and held on after veraison. Irrigation strategies allowed for maintaining grapevine without water deficit and being significantly different from the control water status. Grapevine with fully or partial fertigation strategies produced 25% more yield mainly due to the increase of the bunch weight. Also, the fully fertigation showed the best ratio between yield and maturity and brought 30% less of fertilizers (both nitrogen and potassium) than the two other strategies. Finally, the analysis of aromatic compounds in Colombard wines, varietal thiols family, showed the same level of concentrations for the 3 treatments, confirming that the yield performance did not impact the aromatic potential in this trial.

Under-vine management effects on grapevine production, soil properties and plant communities in South Australia

Under-vine (UV) management has traditionally consisted of synthetic herbicide use to limit competition between weeds and grapevines. With growing global interest towards non-synthetic chemical use, this study aimed to capture the effects of alternative UV management at two commercial Shiraz vineyards in South Australia, where the sole management variables were UV management since 2016. In adjacent treatment blocks, cultivation (CU) was compared to spontaneous vegetation (SV) in McLaren Vale (MV), and herbicide was compared to SV in Eden Valley (EV). Soil water infiltration rates were slower and grapevine stem water potential was lower in CU compared to SV in MV, with the latter having a plant community dominated by soursob (Oxalis pes-caprae) during winter; while in EV, there was little separation between the treatments. Yields were affected at both sites, with SV being higher in MV and HE being higher in EV. In MV, the only effect on grape must was a lower 13C:12C isotope ratio in CU, indicating greater grapevine water stress. In the grape must at EV, SV had higher total soluble solids, total phenolics, anthocyanins, and yeast available nitrogen; and lower pH and titratable acidity. Pruning weights were not affected by the treatments in MV, while they were higher in HE at EV. Assessments revealed that the differing soil types at the two sites were likely the main determinants of the opposing production outcomes associated with UV management. In the silty loam soil of MV, the higher yields in SV were likely due to more plant-available water, as a potential result of the continuous soil bio-pores formed by winter UV vegetation. Conversely, in the loamy sand soils of EV with a lower cation exchange capacity, the lower yields and pruning weights in SV suggest the UV vegetation competed significantly with the grapevines for available water and nutrients.

The rootstock, the neglected player in the scion transpiration even during the night

Water is the main limiting factor for yield in viticulture. Improving drought adaptation in viticulture will be an increasingly important issue under climate change. Genetic variability of water deficit responses in grapevine partly results from the rootstocks, making them an attractive and relevant mean to achieve adaptation without changing the scion genotype. The objective of this work was to characterize the rootstock effect on the diurnal regulation of scion transpiration. A large panel of 55 commercial genotypes were grafted onto Cabernet Sauvignon. Three biological repetitions per genotype were analyzed. Potted plants were phenotyped on a greenhouse balance platform capable of assessing real-time water use and maintaining a targeted water deficit intensity. After a 10 days well-watered baseline period, an increasing water deficit was applied for 10 days, followed by a stable water deficit stress for 7 days. Pruning weight, root and aerial dry weight and transpiration were recorded and the experiment was repeated during two years. Transpiration efficiency (ratio between aerial biomass and transpiration) was calculated and δ13C was measured in leaves for the baseline and stable water deficit periods. A large genetic variability was observed within the panel. The rootstock had a significant impact on nocturnal transpiration which was also strongly and positively correlated with maximum daytime transpiration. The correlations with growth and water use efficiency related traits will be discussed. Transpiration data were also related with VPD and soil water content demonstrating the influence of environmental conditions on transpiration. These results highlighted the role of the rootstock in modulating water deficit responses and give insights for rootstock breeding programs aimed at identifying drought tolerant rootstocks. It was also helpful to better define the mechanisms on which the drought tolerance in grapevine rootstocks is based on.

From a local to an international scale: sensory benchmarking of PDO wines. Quincy and Reuilly PDO wines (Sauvignon blanc) as a case study (France)

In a collective marketing strategy, the Protected Designation of Origin (PDO) can be used as a quality indicator. To highlight terroir specificities, it is useful to know how the wines are positioned on the local, national or international market from a sensory point of view. This is especially true for a comparison of varietal wines (e.g. Sauvignon blanc). We focus on the case of two closed Loire Valley PDO (France): Quincy and Reuilly. Three distinct tastings were organized. Firstly, at the local level comparing the 2 PDO (11 and 9 wines, 17 professional assessors); secondly at a regional level adding 3 closed PDO: Menetou-Salon, Sancerre and Pouilly-Fumé (3 wines per PDO, 16 assessors) and thirdly at an international level comparing these 5 PDO with Sauvignon Blanc wines coming from South Africa, New Zealand and Chile (1 to 3 wines per PDO, 19 assessors). All the wines were from the 2019 vintage and were considered to have a traditional elaboration process without contact with oak. A sensory descriptive analysis was performed using an aroma wheel allowing to combine a Check-All-That-Apply methodology, often used in sensory benchmarking, with a hierarchical structuration of the attributes. The aim is to facilitate data acquisition in a professional context without common training, to consider the hierarchical relationships among the attributes during the data analysis and to be able to characterize wines with a large range of sensorial variability. We use univariate, multivariate and clustering analyses. Similarities and differences between Quincy and Reuilly PDO wines and other Sauvignon blanc wines were identified. Specific attributes can distinguish the two PDO and different proximities exist with other local PDO, while clear differences were observed compared to international wines. Our study contributes to propose and discuss a method to do a wine sensory benchmarking highlighting sensory specificities linked to origin.

Frost risk projections in a changing climate are highly sensitive in time and space to frost modelling approaches

Late spring frost is a major challenge for various winegrowing regions across the world, its occurrence often leading to important yield losses and/or plant failure. Despite a significant increase in minimum temperatures worldwide, the spatial and temporal evolution of spring frost risk under a warmer climate remains largely uncertain. Recent projections of spring frost risk for viticulture in Europe throughout the 21st century show that its evolution strongly depends on the model approach used to simulate budburst. Furthermore, the frost damage modelling methods used in these projections are usually not assessed through comparison to field observations and/or frost damage reports.
The present study aims at comparing frost risk projections simulated using six spring frost models based on two approaches: a) models considering a fixed damage threshold after the predicted budburst date (e.g BRIN, Smoothed-Utah, Growing Degree Days, Fenovitis) and b) models considering a dynamic frost sensitivity threshold based on the predicted grapevine winter/spring dehardening process (e.g. Ferguson model). The capability of each model to simulate an actual frost event for the Vitis vinifera cv. Chadonnay B was previously assessed by comparing simulated cold thermal stress to reports of events with frost damage in Chablis, the northernmost winegrowing region of Burgundy. Models exhibited scores of κ > 0.65 when reproducing the frost/non-frost damage years and an accuracy ranging from 0.82 to 0.90.
Spring frost risk projections throughout the 21st century were performed for all winegrowing subregions of Bourgogne-Franche-Comté under two CMIP5 concentration pathways (4.5 and 8.5) using statistically downscaled 8×8 km daily air temperature and humidity of 13 climate models. Contrasting results with region-specific spring frost risk trends were observed. Three out of five models show a decrease in the frequency of frost years across the whole study area while the other two show an increase that is more or less pronounced depending on winegrowing subregion. Our findings indicate that the lack of accuracy in grapevine budburst and dehardening models makes climate projections of spring frost risk highly uncertain for grapevine cultivation regions.