Macrowine 2021
IVES 9 IVES Conference Series 9 Prediction of sauvignon blanc quality gradings with static headspace−gas chromatography−ion mobility spectrometry (SHS−GC−IMS) and machine learning

Prediction of sauvignon blanc quality gradings with static headspace−gas chromatography−ion mobility spectrometry (SHS−GC−IMS) and machine learning

Abstract

AIM: The main goal of the current study is the development of a cost-effective and easy-to-use method suitable for use in the laboratory of commercial wineries to analyze wine aroma. Additionally, this study attempted to establish a prediction model for wine quality gradings based on their aroma, which could reveal the important aroma compounds that correlate well with different grades of perceived quality

METHODS: Parameters of the SHS−GC−IMS instrument were first optimized to acquire the most desirable chromatographic resolution and signal intensities. Method stability was then exhibited by repeatability and reproducibility. Subsequently, compound identification was conducted. After method development, a total of 143 end-ferment wine samples of three different quality gradings from vintage 2020 were analyzed with the SHS−GC−IMS instrument. Six machine learning methods were employed to process the results and construct a quality prediction model. Techniques that aim to explain the model to extract useful insights were also applied.

RESULTS: The SHS−GC−IMS method was able to detect 23 compounds among 65 peaks, mostly esters and higher alcohols, using the current instrumentation. Several identified compounds, including methyl acetate, ethyl formate, and amyl acetate, have seldomly been reported in Sauvignon Blanc wines before. The method also indicated decent repeatability and reproducibility, both of which were below 10%. The quality prediction model was successfully established using artificial neural network (ANN) based on all peaks regardless of their identity. The model returned a highly satisfactory prediction accuracy of 95.4% using 10-fold cross-validation. SHapley Additive exPlanations (SHAP) values was used to delineate the prediction mechanism of the model. SHAP values revealed that isoamyl acetate, ethyl decanoate, ethyl octanoate and 1-hexanol were positively linked to better quality, whereas hexyl acetate, isoamyl alcohol, and 1-butanol could lower the quality grading.

CONCLUSIONS:

This study has successfully developed a method alternative to GC−MS based instruments for the non-targeted screening of wine volatile compounds. With its simple design featuring a headspace sampling unit, highly simplified sample preparation, and nitrogen being the only gas supply, the instrument has shown outstanding practicality desired by commercial winery laboratories. The powerful prediction model and the insights extracted by SHAP values could serve as a starting point for winemakers to investigate the effects of winemaking operations on the expression of the volatiles shown to correlate with higher gradings, to enhance the quality of wines. The findings of this study have been published as an original research article in the Journal of Agricultural and Food Chemistry: J. Agric. Food Chem. 2021, 69(10), 3255−3265.

DOI:

Publication date: September 22, 2021

Issue: Macrowine 2021

Type: Article

Authors

Wenyao Zhu , Frank BENKWITZ, Paul A. KILMARTIN,

School of Chemical Sciences, University of Auckland, Private Bag 92019, Auckland, New Zealand; Drylands Winery, Constellation Brands NZ, Blenheim 7273, New Zealand.

Contact the author

Keywords

Sauvignon blanc, static headspace−gas chromatography−ion mobility spectrometry (SHS−GC−IMS), quality grading, machine learning, artificial neural network (ANN), model explanation

Citation

Related articles…

Delaying irrigation initiation linearly reduces yield with little impact on maturity in Pinot noir

When to initiate irrigation is a critical annual management decision that has cascading effects on grapevine productivity and wine quality in the context of climate change. A multi-site trial was begun in 2021 to optimize irrigation initiation timing using midday stem water potential (ψstem) thresholds characterized as departures from non-stressed baseline ψstemvalues (Δψstem). Plant material, vine and row spacing, and trellising systems were concomitant among sites, while vine age, soil type, and pruning systems varied. Five target Δψstem thresholds were arranged in an RCBD and replicated eight times at each site: 0.2, 0.4, 0.6, 0.8, and 1.0 MPa (T1, T2, T3, T4, and T5, respectively). When thresholds were reached, plots were irrigated weekly at 70% ETc. Yield components and berry composition were quantified at harvest. To better generalize inferences across sites, data were analyzed by ANOVA using a mixed model including site as a random factor. Across sites, irrigation was initiated at Δψstem = 0.24, 0.50, 0.65, 0.93, and 0.98 MPa for T1, T2, T3, T4, and T5, respectively. Consistent significant negative linear trends were found for several key yield and berry composition variables. Yield decreased by 12.9, 15.9, 19.5, and 27.4% for T2, T3, T4, and T5, respectively, compared to T1 (p < 0.0001) across sites that were driven by similarly linear reductions in berry weight (p < 0.0001). Comparatively, berry composition varied little among treatments. Juice total soluble solids decreased linearly from T1 to T5 – though only ranged 0.9 Brix (p = 0.012). Because producers are paid by the ton, and contracts simply stipulate a target maturity level, first-year results suggest that there is no economic incentive to induce moderate water deficits before irrigation initiation, regardless of vineyard site. Subsequent years will further elucidate the carryover effects of delaying irrigation initiation on productivity over the long term.

Adapting the vineyard to climate change in warm climate regions with cultural practices

Since the 1980s global regime shift, grape growers have been steadily adapting to a changing climate. These adaptations have preserved the region-climate-cultivar rapports that have established the global trade of wine with lucrative economic benefits since the middle of 17th century. The advent of using fractions of crop and actual evapotranspiration replacement in vineyards with the use of supplemental irrigation has furthered the adaptation of wine grape cultivation. The shift in trellis systems, as well as pruning methods from positioned shoot systems to sprawling canopies, as well as adapting the bearing surface from head-trained, cane-pruned to cordon-trained, spur-pruned systems have also aided in the adaptation of grapevine to warmer temperatures. In warm climates, the use of shade cloth or over-head shade films not only have aided in arresting the damage of heat waves, but also identified opportunities to reduce the evapotranspiration from vineyards, reducing environmental footprint of vineyard. Our increase in knowledge on how best to understand the response of grapevine to climate change was aided with the identification of solar radiation exposure biomarker that is now used for phenotyping cultivars in their adaptability to harsh environments. Using fruit-based metrics such as sugar-flavonoid relationships were shown to be better indicators of losses in berry integrity associated with a warming climate, rather than solely focusing on region-climate-cultivar rapports. The resilience of wine grape was further enhanced by exploitation of rootstock × scion combinations that can resist untoward droughts and warm temperatures by making more resilient grapevine combinations. Our understanding of soil-plant-atmosphere continuum in the vineyard has increased within the last 50 years in such a manner that growers are able to use no-till systems with the aid of arbuscular mycorrhiza fungi inoculation with permanent cover cropping making the vineyard more resilient to droughts and heat waves. In premium wine grape regions viticulture has successfully adapted to a rapidly changing climate thus far, but berry based metrics are raising a concern that we may be approaching a tipping point.

Influence of climatic conditions on grape composition of Tempranillo in La Mancha DO (Spain)

The aim of this work was to analyze the variability in grape composition of the Tempranillo cultivar related to climatic conditions, in La Mancha Designation of Origin. Grape composition (sugar content, total acidity, pH, malic acid, and total and extractable anthocyanins) recorded during ripening, were analysed for the period 2000-2019. The weather conditions at daily time scale, recorded during the same period, were also evaluated. The relationships between grape parameters with climatic variables related to temperature and to water deficits, referring different periods between phenological events along the growing cycle, were evaluated using regression analysis. High variability in grape composition was observed in the period analysed. Total acidity varied between 3.7 and 7.3 gL-1 while malic acid varied between 1.2 and 4 gL-1. The extractable anthocyanins ranged between 526 and 972 mgL-1, and total anthocyanins ranged between 922 and 1388 mgL-1, being the lowest values recorded in the hottest year (2017). Total acidity decreased 0.77 gL-1 for an increase of 100 GDD, while malic acid decrease in 0.42 gL-1 for the same GDD increase, being the period between veraison and harvest the one that seemed to have higher influence on acidity. In addition, it was confirmed that increasing water deficits decreased acidity. Total and extractable anthocyanins increased in about 210 and 105 mgL-1, respectively, with an increase of 100 GDD from veraison to harvest, and the increase in water deficits favour the increase of anthocyanins, both total and extractable anthocyanins. Total and extractable anthocyanins concentration increased in 35 and 22 mgL-1 per an increase of 10 mm in the water deficit. These results can be of interest to understand the potential changes that grapes composition may suffer under future warmer climates.

Adaptation to soil and climate through the choice of plant material

Choosing the rootstock, the scion variety and the training system best suited to the local soil and climate are the key elements for an economically sustainable production of wine. The choice of the rootstock/scion variety best adapted to the characteristics of the soil is essential but, by changing climatic conditions, ongoing climate change disrupts the fine-tuned local equilibrium. Higher temperatures induce shifts in developmental stages, with on the one hand increasing fears of spring frost damages and, on the other hand, ripening during the warmest periods in summer. Expected higher water demand and longer and more frequent drought events are also major concerns. The genetic control of the phenotypes, by genomic information but also by the epigenetic control of gene expression, offers a lot of opportunities for adapting the plant material to the future. For complex traits, genomic selection is also a promising method for predicting phenotypes. However, ecophysiological modelling is necessary to better anticipate the phenotypes in unexplored climatic conditions Genetic approaches applied on parameters of ecophysiological models rather than raw observed data are more than ever the basis for finding, or building, the ideal varieties of the future.

How can historical cultivars mitigate the effects of climate change?

IFV, INRAe and the national network “Partenaires de la Sélection Vigne” representing 37 organizations from the different wine regions, have been working increasingly closely over the last 2 decades towards the preservation of the French varietal patrimony. There are approximately 600 patrimonial varieties according to INRAe and SupAgro Montpellier experts, including ancient cultivars (400) and intravarietal crossbreeds obtained since the 19th century. In the context of a drastic reduction in such varieties from the mid 1980’s in favor of mainstream varieties, it was essential to carry out an inventory of old vines and vineyards. INRAe Vassal collection plays a key role here as it holds the largest diversity available, along with a rich bibliography and herbariums, offering us the opportunity to document and double check the identity of a cultivar, consolidating the expertise of ampelographers. The work is carried out in several stages, from verifying the existence of a variety in a small region, through to rehabilitation. During this session, the authors present the process that leads to the official registration of a variety. After this, IFV selection center takes over to initiate the process of selection and propagation. A specific focus within regions such as the Alps, Champagne and the South-West will provide details of the full procedure. Bia, Bouysselet, Chardonnay rose, Mecle and the aptly named Tardif, are some of the cultivars that have followed this procedure. Furthermore, a recent regulation established by INAO on “varieties of interest for adaptation purposes” might boost uptake by growers. Since 2006, 36 historical cultivars have been registered. Most of these have been neglected in the past due to late maturity, lack of sugar and high titratable acidity at harvest time. Such characteristics are today considered as positive qualities, not only in mitigation of the effects of climate change, but also as an opportunity for restoring diversity…