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…

Proteomic and activity characterization of exocellular laccases from three Botrytis cinerea strains

Botrytis cinerea is a fungus that causes common infection in grapes and other fruits. In winemaking, its presence can be both considered desirable in the case of noble rot infection or undesirable when grey rot is developed. This fungus produces an extracellular enzyme known as laccase which is able to cause oxidation of phenolic compounds present in must and wine, causing most of the times a decrease in its quality and problems during the winemaking process [1]. Material and methods: Three B. cinerea strains (B0510, VA612 and RM344) were selected and grown in a liquid medium adapted from one previously described [2]. The enzyme was isolated by tangential ultrafiltration of the culture medium using a QuixStand system equipped with a 30 KDa filtration membrane.

Novel contribution to the study of mouth-feel properties in wines

In general, there is a well-established lexicon related to wine aroma and taste properties; however mouth-feel-related vocabulary usually includes heterogeneous, multimodal and personalized terms. Gawel et al.
(2000) published a wheel related to mouthfeel properties of red wine. However, its use in scientific publications has been limited. The authors accepted that the approach had certain limitations as it included redundant and terms with hedonic tone and some others were absent. It is of high interest to generate a mouth-feel lexicon and finding the chemical compound or group of compounds responsible for such properties in red wine. In the present work a chemical fractionation method has been developed.

Influence of SO2 and Zinc on the formation of volatile aldehydes during alcoholic fermentation

Laboratório de Análisis del Aroma y Enologia (LAAE). Department of Analytical Chemistry, Faculty of Sciences, Universidad de Zaragoza, 50009, Zaragoza, Spain, During alcoholic fermentation, fusel (or Strecker) aldehydes are intermediates in the amino acid catabolism to form fusel alcohols following the Ehrlich Pathway (1). One of the main enzymes involved in this pathway is Alcohol Dehydrogenase (ADH), whose activity is highly strain dependent and determines the rate of conversion of aldehydes into fusel alcohols (2). This enzyme has a Zn2+ catalytic binding site, which suggests that the must Zn2+ levels will most likely influence the rate of reduction of aldehydes into alcohols. On the other hand, SO2 is commonly used in winemaking for its antiseptic and antioxidant properties.

HEAT BERRY : Sensitivity of berries ripening to higher temperature and impact on phenolic compounds in wine

The grapevine is an important economical crop that is very sensitive to climate changes and microclimate. The observations made during the last decades at a vineyard scale all concur to show the impact of climate change on vine physiology, resulting in accelerated phenology and earlier harvest (Jones and Davis 2000). It is well-known that berry content is affected by the ambient temperature. While the first experiences were primarily conducted on the impact of temperature on anthocyanin accumulation in the grape, few studies have focused on others component of phenolic metabolism, such as tannins.

Supramolecular approaches to the study of the astringency elicited by wine phenolic compounds

The objective of this study is to review the scientific evidences and to advance into the knowledge of the molecular mechanisms of astringency. Astringency has been described as the drying, roughing and puckering sensation perceived when some food and beverages are tasted (1). The main, but possibly not the only, mechanism for the astringency is the precipitation of salivary proteins (2,3). Between phenolic compounds found in red wines, flavan-3-ols are the group usually related to the development of this sensation. Other compounds, phenolic or not, like anthocyanins, polysaccharides and mannoproteins could act modifying or modulating astringency perception by hindering the interaction between flavanols and salivary proteins either because of their interaction with the flavanols or because of their interaction with the salivary proteins.