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…

Assessment of climate change impacts on water needs and growing cycle on grapevine in three DOs of NE Spain

This study assessed the suitability of grapevine growing in three DOs (Empordà, Pla de Bages and Penedès) of Catalonia (NE Spain) over the 21st century. For this purpose, an estimation of water needs and agroclimatic and phenological indicators was made. Climate change impacts were estimated at 1 km pixel resolution using temperature and precipitation projections from several general circulation models (GCM) and two climate change scenarios: RCP 4.5 (stabilization scenario) and RCP 8.5 (worst-case scenario). Potential crop evapotranspiration (following FAO procedure) and a daily water balance considering soil water holding capacity were used to estimate actual evapotranspiration of vines and, finally, water needs. Dynamics would be similar in the three DOs studied although the magnitude of impact differs. Water needs would be 2 and 3 times greater (ranging from 0 to more than 1500 m3/ha) than current water needs at both climate change scenarios. Moreover, blooming date would advance from 3 to 6 weeks, harvest date from 1 to 2.5 months, resulting in growing cycles from 10 to 80 days shorter. It should also be noted that frost risk would decrease from 6 to 76%, the number of days with temperatures above 30ºC during ripening would rise from 48 to 500% and tropical nights (minimum temperature >20ºC) at ripening would increase from 28 to 150%, depending on the scenario and the DOs. The impacts of climate change in the three DOs could result in significant limitations for grapevine cultivation and wine production if adaptive strategies are not applied. This result could serve as a basis for the design of specific and particular adaptation strategies to improve and maintain vineyards in the DOs studied and could be extrapolated to similar DOs and regions.

‘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.

Spatiotemporal patterns of chemical attributes in Vitis vinifera L. cv. Cabernet Sauvignon vineyards in Central California

Spatial variability of vine productivity in winegrapes is important to characterise as both yield and quality are relevant for the production of different wine styles and products. The objectives were to understand how patterns of variability of Cabernet Sauvignon fruit composition changed over time and space, how these patterns could be characterised with indirect measurements, and how spatial patterns of the variation in fruit compositional attributes can aid in improving management. Prior to the 2017 vintage, 125 data vines were distributed across each of four vineyards in the Lodi American Viticultural Area (AVA) of California. Each data vine was sampled at commercial harvest in 2017, 2018, and 2019. Yield components and fruit composition were measured at harvest for each data vine, and maps of yield and fruit composition were produced for eight ‘objective measures of fruit quality’: total anthocyanins, polymeric tannins, quercetin glycosides, malic acid, yeast assimilable nitrogen, β-damascenone, C6 alcohols and aldehydes, and 3-isobutyl-2-methoxypyrazine. Patterns of variation in anthocyanins and phenolic compounds were found to be most stable over time. Given this relative stability, management decisions focused on fruit quality could be based on zonal descriptions of anthocyanins or phenolics to increase profitability in some vineyards. In each vineyard, dormant season pruning weights and soil cores were collected at each location, elevation and soil apparent electrical conductivity surveys were completed, and remotely sensed imagery was captured by fixed wing aircraft and two satellite platforms at major phenological stages. The data collected were used to develop relationships among biophysical data, soil, imagery, and fruit composition. The standardised and aggregated samples from four vineyards over three seasons were included in the estimation of ‘common variograms’ to assess how this technique could aid growers in producing geostatistically rigorous maps of fruit composition variability without cumbersome, single season sampling efforts.

The combined effects of climate, soils, and deficit irrigation on yield and quality of Touriga Nacional under high atmospheric demand in the Douro Region

Global warming is one of the biggest environmental, social and economic threats in several viticultural regions. In the Douro Valley, changes are expected in the coming years, namely an increase in temperature and a decrease in precipitation. These changes are likely to have consequences for the production and quality of wine.
The aim of this study was to explore the effects of different soil characteristics combined with several deficit irrigation strategies, managed throughout ETc references and predawn leaf water potentials thresholds, on physiology, yield, and qualitative attributes on the Touriga Nacional variety under years of mild to severe water and heat stress.
The studies were conducted over seven years (2015 to 2021) in two plots of a commercial vineyard located at Quinta do Ataíde (Symington Family Estates) planted in 2011 and 2014 at 170 meters elevation, growing under three water regimes: non-irrigated (NI) and two deficit irrigation strategies (30% and 60% ETc) assessed weekly by Ψpd. The site has an annual rainfall below 500 mm, with high atmospheric demand. Climate data was collected from a weather station, located on site. Berry ripening was followed weekly for fruit analysis. At harvest, yield, vigour and pruning weight per vine were determined from 90 vines by treatment. Each season at veraison the NDVI Index was accessed by a drone. The soils physic-chemistry in the experimental blocs were analysed and grouped by SWHC. Delta C-13 analyses were also performed per treatment in two years.Irrigation had a positive effect on yield per vine, mostly due to an increase in berry and cluster weight, and fertility index through the years. A significant increase in sugar content, colour and phenols was observed with deficit irrigation in some years, but vine vigour related to soil characteristics had by far the greatest impact on quality.

Effect of partial net shading on the temperature and radiation in the grapevine canopy, consequences on the grape quality of cv. Gros Manseng in PDO Pacherenc-du-vic-Bilh

As elsewhere, southwestern France vineyards face more recurrent summer heat waves these last years. Among the possibilities of adaptation to this climate changing parameter, the use of net shading is a technique that allow for limiting canopy exposure to radiations. In this trial, we tested net shading installed on one face of the canopy, on a north-south row-oriented plot of cv. Gros Manseng trained on VSP system in the PDO Pacherenc-du-Vic-Bilh. The purpose was to characterize the effects on the ambient canopy temperatures and radiations during the season and to observe the consequences on the composition of grapes and wines. Two sorts of net were used with two levels of obstruction (50% and 75%) of the photosynthesis active radiation (PAR). They have been installed on the west side of the canopy and compared to a netless control. Temperature and PAR sensors registered hourly data during the season. On specific summer day (hot and sunny) manual measurements took also place on bunches (temperature) and in different spots of the canopy (PAR). The results showed that, on clear days, the radiation is lowered by the shade nets respecting the supplier criteria. The effects on the ambient canopy temperature were inconstant on this plot when we observed the data from the global period of shading between fruit set and harvest. However, during hot days (>30°C), the temperature in the canopy was reduced during afternoon and the temperature of the bunch surface was reduced as well comparing to the control. A decrease of the maturity parameters of the berries, sugar and acidity, was also observed. Concerning the wine aromatic potential, no differences clearly appeared.