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…

Prediction of the production kinetics of the main fermentative aromas in alcoholic fermentation

Fermentative aromas (especially esters and higher alcohols) highly impact the organoleptic profile of young and white wines. The production of these volatile compounds depends mainly on temperature and Yeast Available Nitrogen (YAN) content in the must. Available dynamic models predict the main reaction
(bioconversion of sugar into ethanol and CO2 production) but none of them considers the production kinetics of fermentative aroma compounds during the process of fermentation. We determined the production kinetics of the main esters and higher alcohols for different values of initial YAN content and temperature, using an innovative online monitoring Gas Chromatography device.

Cover crops influence on soil N availability and grapevine N status, and its relationship with biogenic

The type of soil management, tillage versus cover crops, can modify the soil microbial activity, which causes the mineralization of organic N to NO3–N and, therefore, may change the soil NO3–N availability in vineyard. The soil NO3–N availability could influence the grapevine nutritional status and the grape amino acid composition. Amino acids are precursors of biogenic amines, compounds mainly formed during the malolactic fermentation. Biogenic amines have negative effects on consumer health and on the wine organoleptic quality. The objective was to study if the effect of conventional tillage and two different cover crops (leguminous versus gramineous) on grapevine N status, could relate to the wine biogenic amines composition.

Metabolomic profile of red non-V. vinifera genotypes

Vitis vinifera L. is the most widely cultivated Vitis species which includes numerous cultivars. Owing to their superior quality of grapes, these cultivars were long considered the only suitable for the production of fine wines. However, the lack of resistance genes in V. vinifera against major grapevine pathogens, requires for its cultivation frequent spraying with large amount of fungicides. Thus, the search for alternative and more sustainable methods to control the grapevine pathogens have brought the breeders to focus their attention on other Vitis species. In fact, wild Vitis genotypes present multiple resistance traits against pathogens, such as powdery mildew, downy mildew and phylloxera.

Comparison of fortified, sfursat and passito winemaking techniques for the enhancement of the oenological potential of the black grape cultivar Moscato nero d’Acqui (Vitis vinifera L.)

One of the key factors of the economical development of viticulture and wine industry in specific limited areas is the exploitation of ancient, local grape varieties. Therefore, in recent years the growing interest to rediscover minor varieties, previously cultivated, has promoted many studies. With this regard, the focus of this study was the Vitis vinifera L. cultivar Moscato nero d’Acqui, nowadays found only in old vineyards in the Acqui zone (North-West Italy). In particular, the aims of this work were: i) to investigate secondary metabolites profile of the grapes, and ii) to evaluate the attitude to the production of special wines.

Extraction of pathogenesis-related proteins and phenolics in Sauvignon Blanc as affected by different

The composition of wine is largely determined by the composition of pre-fermentation juice, which is influenced by extraction of grape components. Different grape harvesting and processing conditions could affect the extraction of grape components into juice. Among these grape components, pathogenesis-related (PR) proteins are of great concern for white wine maker as they are the main cause of haze formation in finished white wine. If not removed before bottling, these PR proteins may progress into haze through the formation of complex with phenolics under certain conditions. Thaumatin-like proteins (TLPs) and chitinases are the main constituents of PR proteins found in protein haze.