 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

NOVEL BENZENETHIOLS WITH PHENOLS CAUSE ASHY, SMOKE FLAVOR PERCEPTION IN RED WINES

Smoke impacts on wines are becoming a worldwide problem; the size and severity of wildfires increasing due to influences from changing climates.¹ For over a century, wines have been known to have a unique issue of absorbing chemical compounds derived from wildfire smoke wherein the flavor of the subsequent wine becomes ashy, rubbery, campfire-like, and smoky.² The economic impacts of a smoke-impacted wine can last for years depending on the grape varietal, costing Oregon and Washington states in the United States over a billion dollars from the 2020 wildfires, as an example.³ While years of research have indicated elevated concentrations of smoke-related compounds, such as guaiacol and syringol, in wines after smoke events, unfortunately, replicating the sensory experience using smoke-associated phenols has not had much success.⁴

Ripening of Mencía grape cultivar in different edaphoclimatic situations (D.O. Ribeira Sacra, Spain)

Ribeira Sacra is a Spanish Denominación de Origen (D.O.) for wines, located in Galicia, NW Spain.

Impact of the ‘Pinot’-family on early ripening in cool climate viticulture varieties

‘Pinot Precoce Noir’ (PPN) is an early ripening clone of ‘Pinot Noir’ (PN). The phenological differentiation is visible by an about two weeks earlier onset of veraison. It was found that the early veraison locus Ver1 on chromosome 16, previously identified in ‘Calardis Musqué’, originated from PPN. A highly correlated SSR marker, namely GF16-Ver1, was developed and tested for its ability to molecularly differentiate between PPN and PN as well as its potential to trace individual descendants.

Apoplastic pH influences Vitis vinifera Barbera recovery responses to short and prolonged drought

Alteration of sap pH is one of the first chemical changes that occurs within the xylem vessels of plants exposed to drought. Xylem sap acidification accompanied by the accumulation of soluble sugars has been recently documented in several species (Sharp and Davis, 2009; Secchi and Zwieniecki, 2016). Here, Vitis vinifera plants of the anysohydric cultivar Barbera were exposed to either short (no irrigation; SD) or to prolonged drought (continual reduction of 10% water; PD). When comparable severe stress was reached, the potted grapes were re-watered. SD was characterized by fast (2–3 days) stomatal closure and high abscisic acid (ABA) accumulation in xylem sap (>400 μg L−1) and in leaf. In PD plants, the rise in ABA levels was considerably diminished.

Influence of cover crops in a Tempranillo vineyard grown under the edaphoclimatic conditions of the Appellation of Origin Rueda

The way to manage the vineyard soils has certainly changed in Spain during the last years. Traditionally, the vineyards were tilled, but this growing technique has been replaced in some vineyards by the bare soil with herbicide