Macrowine 2021
IVES 9 IVES Conference Series 9 Use of computational modelling for selecting adsorbents for improved fining of wine

Use of computational modelling for selecting adsorbents for improved fining of wine

Abstract

The occurrence of faults and taints in wine, such as those caused by microbial spoilage or various taints, have resulted in significant financial losses to wine producers. The wine industry commits significant financial resources towards fining and taint removal processes each year. Fining involves the addition of one or more adsorptive substrates to juice or wine to bind certain components, thus reducing their concentration [1]. However, these processes are often not selective and can also remove desirable flavour and aroma compounds. Computational modelling techniques have not previously been exploited by the wine sector but have been used in other fields to predict the behaviour of target compounds with selected substrates. This study aimed to better elucidate the binding interactions between wine components (both desirable and undesirable) and common adsorbents through computational modelling and laboratory scale fining trials in order to improve the selection of adsorbents for specific fining or taint removal applications. The binding energies for a range of volatile compounds associated with common wine faults and taints, including guaiacol, 4-methylguaiacol, cresols and syringol (smoke taint), 4-ethylguaiacol and 4-ethylphenol (Brettanomyces spoilage), 3-isobutyl-2-methoxypyrazine (IBMP; ladybird taint), geosmin and methylisoborneol (fungal taint) and trichloroanisole (cork taint), as well as volatiles associated with varietal aroma and flavour, including esters, C13-norisoprenoids and monoterpenes, or oak maturation, including cis- and trans-oak lactone, vanillin and eugenol, were calculated against a range of adsorbent substrates, including bentonite, polyvinylpolypyrrolidone (PVPP) and α-cyclodextrin (α-CD) using the density functional theory as implemented in FHI-aims, a software package for atomic scale materials modelling. The computational data suggests that α-CD could be used to selectively remove a variety of different molecules but it is less suitable for removal of IBMP. In fact, the strongest interaction comes from materials with strong hydrogen bonding systems, such as eugenol and vanillin. PVPP is a purely hydrogen-bonding sponge. It actively excludes substrates which do not hydrogen bond very well; thus, it has a very high selectivity for vanillin, and other molecules with pendant hydroxyl functionalities in a non-sterically limited environment (such as certain phenols). This presentation will comprise results from computational modelling experiments and fining experiments conducted in the laboratory. Quantitative chemical analysis of wine volatiles before and after fining treatment enables predictions based on computational approaches to be evaluated.

1. Castellari, M., Versari, A., Fabiani, A., Parpinello, G.P. and Galassi, S. (2001) Removal of ochratoxin A in red wines by means of absorption treatments with commercial fining agents. Journal of Agricultural and Food Chemistry, 49, 3917–3921.

Publication date: May 17, 2024

Issue: Macrowine 2016

Type: Article

Authors

Julie Culbert*, Christopher Hendon, Kerry Wilkinson

*University of Adelaide

Contact the author

Tags

IVES Conference Series | Macrowine | Macrowine 2016

Citation

Related articles…

The effect of cropload on the volatile aroma characteristics of ‘Beihong’ and ‘Beimei’ red wine

Beihong and Beimei were bred as winemaking cultivars released by Institute of Botany, the Chinese Academy of Sciences in 2008. The cultivars are selected from the population of ‘Muscat Hamburg’ (Vitis vinifera) ×V. amurensis. They are extended to most provinces in North of China because they have strong resistance to cold and disease and need not be buried in soil in winter. To better understand the effect of cropload on volatile compounds during wine-making, we surveyed volatiles composition and content of different cropload level in 3-years-old ‘Beihong’ and ‘Beimei’ vines which planted in east foot of Helan mountain of Ningxia (EHN).

Attractiveness and sweetness of red wines: Synergies between American oak barrels and mannoproteins

In partnership with a Bordeaux property wanting to improve the quality of its second wine, the effects of two factors, American oak barrels and mannoproteins were studied. Their impact on the attractiveness and sweetness of wines were characterized during two successive vintages (2012 and 2013). Vinification took place with a homogeneous batch of Cabernet Sauvignon. The wine was then divided up into various groups of five barrels of French and American oak, new or reused. Analyses of volatile and non-volatile wood compounds were undertaken at four months and eight months of wood ageing, by LC-MS and GC-MS.

IBMP-Polypenol interactions: Impact on volatility and sensory perception in model wine solution

3-Isobutyl-2-methoxypyrazine (IBMP) is one of the key molecules in wine aroma with a bell pepper aroma and a very low threshold in wine, 1-6 ng/L for white wine and 10-16 ng/L in red wine1. The differences in these thresholds are likely due to IBMP-non volatile matrix interactions. It has indeed been shown that polyphenols may influence the volatility of flavor compounds2. In the present study, we focus on IBMP-polyphenols interactions in relation to volatility and sensory perception in model wine solution. Methods: 1. GC-MS Static Headspace Analysis: Samples were analyzed by Static headspace analysis with an Agilent 7890A gas chromatograph coupled to HP 5975C mass spectrometry detector (Agilent Technologies, Santa Clara, CA, USA).

Quantification of red wine phenolics using ultraviolet-visible, near and mid-infrared spectroscopy combined with chemometrics

The use of multivariate statistics to correlate chemical data to spectral information seems as a valid alternative for the quantification of red wine phenolics. The advantages of these techniques include simplicity and cost effectiveness together with the limited time of analysis required. Although many
publications on this subject are nowadays available in the literature most of them only reported feasibility
studies. In this study 400 samples from thirteen fermentations including five different cultivars plus 150
wine samples from a varying number of vintages were submitted to spectrophotometric and chromatographic phenolic analysis.

Field-grown Sauvignon Blanc berries react to increased exposure by controlling antioxidant homeostasis and displaying UV acclimation responses that are influenced by the level of ambient light

Leaf removal in the bunch zone is a common viticultural practice with several objectives, yet it has been difficult to conclusively link the physiological mechanism(s) and metabolic berry impact to this widely practiced treatment. We used a field-omics approach1 in a Sauvignon blanc high altitude model vineyard, showing that the early leaf removal in the bunch zone caused quantifiable and stable responses (over years) in the microclimate where the main perturbation was increased exposure. We provide an explanation for how leaf removal leads to the shifts in grape metabolites typically linked to this treatment and confirm anecdotal evidence and previous reports that leaf removal treatment at an early stage of berry development affects “quality-associated” metabolites (monoterpenes and norisoprenoids).