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…

How small amounts of oxygen introduced during bottling and storage can influence the metabolic fingerprint and SO2 content of white wines

The impact of minute amounts of headspace oxygen on the post-bottling development of wine is generally considered to be very important, since oxygen, packaging and storage conditions can either damage or improve wine quality. This is reflected in the generalised use of inert bottling lines, where the headspace between the white wine and the stopper is filled with an inert gas. This experiment aimed to address some open questions about the chemistry of the interaction between wine and oxygen, crucial for decisions regarding optimal closure. While it is known that similar amounts of oxygen affect different wines to a variable extent, our knowledge of chemistry is not sufficient to construct a predictive method.

Impact of sulfur compounds to the antioxidant stability of white wines

The chemical mechanisms involved in oxidation/reduction potential of wine during winemaking and aging are affecting its color, aroma and taste. Chemical oxidation is one of the major causes of development of off-flavors during ageing1. Thus, the chemical changes in wine during storage should be controlled to ensure the sensory quality of the product and avoid consumer rejection that will compromise the economic value of the product. The 1-hydroxyethyl radical has been recognized as the key radical intermediate in the oxidative reactions in wine2. Based on the kinetic study of POBN-1-hydroxyethyl spin adduct formation in wines initiated via the Fenton reaction, a novel tool was recently developed in our laboratory to quantify the resistance of wines against oxidation3.

The challenge of quality in sulphur dioxide free wines: natural polyphenol alternatives

Sulphur dioxide (SO2) seems indispensable in winemaking because of its properties. However, a current increasing concern about its allergies effects in food product has addressed the international research efforts on its replacement. This supposes a sufficient knowledge of its properties and conditions of use. Several studies compared SO2 properties against new alternatives that are supposed to overcome SO2 disadvantages. Firstly, the state of art on SO2 wine replacements is revised, and secondly, the last promising results using natural enriched polyphenol extracts are shown.

Using combinations of recombinant pectinases to elucidate the deconstruction of the polysaccharide‐rich grape cell wall during winemaking

The effectiveness of enzyme-mediated maceration processes in red winemaking relies on a clear picture of the target (berry cell wall structure) to achieve the optimum combination of specific enzymes to be used. However, we lack the information on both essential factors of the reaction (i.e. specific activities in commercial enzyme preparation and the cell wall structure of berry tissue). In this study, the different combinations of pure recombinant enzymes and the recently validated high throughput cell wall profiling tools were applied to extend our knowledge on the grape berry cell wall polymeric deconstruction during the winemaking following a combinatorial enzyme treatment design.

Wood from barrique: release of phenolic compounds and permeability to oxygen

Chemical and sensory changes occurring in red wine during ageing in oak barrique are due to the slow and gradual entrance of oxygen along with a release of ellagic tannin from the wood. Though oxygen can enter the cask through the bunghole, it is not clear the role of permeation through the wood staves as well as the amount of oxygen entering by permeation. The distribution of the released ellagic tannins in the wine ageing is also unknown. The oxygen passing through the bunghole may have a different wine ageing effect compared to the oxygen permeating through the wooden staves owing to the uneven ellagic tannin concentration throughout the wine.