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…

Analysis of the oenological potentials of different oak forests in Hungary

Like France, Hungary has many oak forests used for making barrels since many years. But if the differences between the woods of the North, the East and the South-West forests of France are well known, this is probably not the case of Hungarian forests. However taking into account the essential differences of climates and soils, differences must be significant and the general name “Hungarian oak” must not have any real meaning. We have studied precisely (determination of concentrations of volatile and non-volatile wood compounds, anatomical criteria, measurement of antioxidant capacity) of oaks collected from northeastern Hungary and others collected from the Danube valley in the northwest of the country.

Impact of non-fruity compounds on red wines fruity aromatic expression: the role of higher alcohols

A part, at least, of the fruity aroma of red wines is the consequence of perceptive interactions between various aromatic compounds, particularly ethyl esters and acetates, which may contribute to the perception of fruity aromas, specifically thanks to synergistic effects.1,2 The question of the indirect impact of non-fruity compounds on this particular aromatic expression has not yet been widely investigated. Among these compounds higher alcohols (HA) represent the main group, from a quantitative standpoint, of volatiles in many alcoholic beverages. Moreover, some bibliographic data suggested their contribution to the aromatic complexity by either increasing or masking flavors of wine, depending of their concentrations.

Light-struck taste in white wine: enological approach for its prevention

Light-struck taste is a defect prevalent in white wines bottled in clear glass light-exposed for a considerable amount of time leading to a loss of color and appearance of sulfur-like odors. The reaction involves riboflavin (RF), a highly photosensitive compound that undergoes to intermolecular photoreduction by the uptake of two electron equivalents from an external donor, the methionine. The reaction includes different steps forming methional which is extremely unstable and decomposes to methane thiol and acrolein. The reaction of two molecules of methane thiol yields dimethyl disulfide. Methane thiol is highly volatile, has a low perception threshold (2 to 10 µg/L in wine) and confers aroma-like rotten eggs or cabbage.

Identification, quantification and organoleptic impact of « dried fruit » molecular markers in Merlot and Cabernet Sauvignon grapes and in red wines

The aromas found in young Bordeaux red wines made with Merlot and Cabernet Sauvignon suggest a complex mixture of aromas of fresh red fruits such as cherry or blackberry for Merlot, and strawberry or blackcurrant for Cabernet Sauvignon. The aromas of these wines are closely linked with the maturity of the grapes. The climate change that has occurred during the last decade in Bordeaux has induced changes in the ripening conditions of grape berries. It is now widely admitted that over-ripening of the berries during hot and dry summers results in the development of characteristic flavors reminiscent of cooked fruits (fig, prune). The presence of these overriding odors found in both musts and young wines affects the quality and subtlety of the wine flavor and may shorten its shelf life.

Anthropogenic factors in modulations of fungal populations from grapes to wines and their repercussions on wine characteristics

The effects of anthropogenic activities on vineyard (different plant protections) and in winery
(pressing/clarification step, addition of sulfur dioxide) on fungal populations from grape to wine were studied. The studied anthropogenic activities modify the fungal diversity. Thus, lower biodiversity of grapes from organic modality was measured for the three vintages considered compared to biodiversity from ecophyto modality and conventional modality. The pressing / clarification steps strongly modify fungal populations and the influence of the winery flora is highlighted.