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…

New biological tools to control and secure malolactic fermentation in high pH wines

Originally, the role of the malolactic fermentation (MLF) was simply to improve the microbial stability of wine via biological deacidification. However, there is an accumulation of evidence to support the fact that lactic acid bacteria (LAB) also contribute positively to the taste and aroma of wine. Many different LAB enter into grape juice and wine from the surface of grape berries, cluster stems, vine leaves, soil and winery equipment. Due to the highly selective environment of juices and wine, only a few types of LAB are able to grow.

Non-invasive headspace sorptive extraction for monitoring volatile compounds production by saccharomyces and non-saccharomyces strains throughout alcoholic fermentation

Wine is a solution containing abundant volatile compounds which contribute to their aroma. Many of them are produced by yeast as metabolism by-products. Different yeast strains produce different volatile profiles. The possibility of studying the evolution of volatile compounds during fermentation, using sampling methods that not alter the volume of fermentation media, is of great interest. In spite of this, non-invasive methods to monitoring the evolution of volatile profile during fermentation have been seldom used. The goals of this work were to use by first time the headspace sorptive extraction (HSSE) as non-invasive method to monitor the evolution of volatile profiles throughout alcoholic fermentation and to study the changes on volatile profiles produced by Saccharomyces cerevisiae and Lachancea thermotolerans during fermentation of a must with high sugar content.

Effect of different foliar nitrogen applications on the must amino acids and glutathione composition in Cabernet Sauvignon vineyard

Cabernet Sauvignon is one of the most important winegrape varieties in Chile. However, temperature raise and decreased rainfall due to climate change can lead to grape quality decrease in certain areas. Amino acids are essential as nitrogen source for yeast but also directly affect grape quality serving as precursors of certain volatile compounds that enhance the wine bouquet. Besides, glutathione is an important tripeptide acting as antioxidant, preventing the appearance of browning pigments in must and exerts a protective effect in volatile compounds.

Effects of bottle closure type on sensory characteristics of Chasselas wines

Several winemaking operations, such as filtration, pumping, and racking, are known to potentially facilitate the incorporation of atmospheric O2 into the wine. Control of grape must oxidation is one key aspect in the management of white wine aroma expression, color stability and shelf-life extension. On the one hand, controlled must oxidation may help to remove highly reactive phenolic compounds, which otherwise could contribute to premature oxidation. And on the other hand, in certain cases of extreme protection of the must from O2 (e.g. pressing under inert atmosphere), it can help to preserve varietal aromas and natural must antioxidants.

Comparison of various storage conditions to preserve polyphenols in red-grape pomace

Red grape pomace, a waste from wine production, can be valorised by extracting polyphenols, high-added value compounds used in cosmetics or oenology. For use at an industrial level, using green extraction techniques, pomace need to be stored before being processed. The aim of this study is to test various storage conditions in order to maintain high level of polyphenols over 180 days, while keeping storage cost economically interesting. In a first step, different storage conditions (ambient temperature or cooled (4°C) temperature, anaerobic (saturation with N2) or aerobic conditions, and addition of sulphur dioxide (SO2)) were compared on small samples (1 kg) packed in plastic pockets. The quality of storage was assessed by following the optical density of the pomace extract at 280 nm (DO 280 expressed as mg/l eq gallic acid), which is an indication of the amount of remaining extractable polyphenols.