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…

Mean polymerization degree of proanthocyanidins of grape seeds, skins and wines from Agiorgitiko (cv. Vitis vinifera): Differences among vintages

Grape phenolic compounds are very important constituents of red wine because, in addition to their antioxidant properties, they contribute to color, astringency and bitterness, oxidation reactions, interactions with proteins and ageing behavior of wines. The aim of our study was to assess the structural characteristics of grape and wine proanthocyanidins of Agiorgitiko variety and to evaluate the influence of the vintage year. Twelve vineyard locations were designated in the Nemea wine region. For three consecutive years (2012-2014), the grapes were harvested at technological maturity and the method of phloroglucinolysis was employed to determine the mean degree of polymerization (mDP) and subunit composition of the samples.

Interactions of wine polyphenols with dead or living Saccharomyces cerevisiae Yeast Cells and Cell Walls: polyphenol location by microscopy

Tannin, anthocyanins and their reaction products play a major role in the quality of red wines. They contribute to their sensory characteristics, particularly colour and astringency. Grape tannins and anthocyanins are extracted during red wine fermentation. However, their concentration and composition change over time, due to their strong chemical reactivity1. It is also well known that yeasts influence the wine phenolic content, either through the release of metabolites involved in the formation of derived pigments1, or through polyphenol adsorption2,3.

Identification of green, aggressive and hard character of wines by a chemo-sensory directed methodology

With climate change, it is progressively more often to obtain grapes with an acceptable content in sugars or acids but with immature tannins described as green, aggressive or hard (noted as GAH onwards). During winemaking, the oenologist has to make decisions related to the elaboration of such grapes based mainly on empirical experience, given the lack of objective criteria to this concern. An increase in the chemical and sensory knowledge of immature tannins would allow managing this GAH character of grapes with the maximum possible efficiency during winemaking processes. The present work aims at isolating and identifying the group of compounds responsible for the GAH character present in wines.

Petrolomics-derived data interpretation to study acetaldehyde-epicatechin condensation reactions

During red wine ageing or conservation, color and taste change and astringency tends to reduce. These changes result from reactions of flavan-3-ols and/or anthocyanins among which condensation reactions with acetaldehyde are particularly important. The full characterization of these reactions has not been fully achieved because of difficulties in extracting and separating the newly formed compounds directly from wine. Model solutions mimicking food products constitute a simplified medium for their exploration, allowing the detection of the newly formed compounds, their isolation, and their structure elucidation.

Study of the content of amino acids and biogenic amines in sparkling red wines

The production of red sparkling wines is lower in Spain in comparison with the winemaking of white or rosé sparkling wines. In red sparkling wine processing it is essential to obtain suitable base wines that should have moderate alcohol content, high acidity, good color values, an adequate mouth-feel and a sweet tannin. Grapes for sparkling wine production have to be harvested at low maturity stages, with lower alcohol contents and higher acidities, which will that the phenolic maturity of the grapes is also low, showing green tannins. This paper analyses different treatments in order to minimize these inconveniences: cold maceration-prefermentation and delestage to elaborate the grapes with lower maturity, must nanofiltration, and the partial osmosis of the wines made from grapes with an adequate maturity degree.