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…

Grape metabolites, aroma precursors and the complexities of wine flavour

A critical aspect of wine quality from a consumer perspective is the overall impression of wine flavour, which is formed by the interplay of volatile aroma compounds, their precursors, and taste and matrix components. Grapes contribute some potent aroma compounds, together with a large pool of non-volatile precursors (e.g. glycoconjugates and amino acid conjugates). Aroma precursors can break down through chemical hydrolysis reactions, or through the action of yeast or enzymes, significantly changing the aroma profile of a wine during winemaking and storage. In addition, glycoconjugates of monoterpenes, norisoprenoids and volatile phenols, together with sulfur-conjugates in wine, provide a reservoir of additional flavour through the in-mouth release of volatiles which may be perceived retro-nasally.

A multivariate approach using attenuated total reflectance mid-infrared spectroscopy to measure the surface mannoproteins and β-glucans of yeast cell walls during wine fermentations

Yeast cells possess a cell wall comprising primarily glycoproteins, mannans, and glucan polymers. Several yeast phenotypes relevant for fermentation, wine processing, and wine quality are correlated with cell wall properties. To investigate the effect of wine fermentation on cell wall composition, a study was performed using mid-infrared (MIR) spectroscopy coupled with multivariate methods (i.e., PCA and OPLS-DA). A total of 40 yeast strains were evaluated, including Saccharomyces strains (laboratory and industrial) and non-Saccharomyces species. Cells were fermented in both synthetic MS300 and Chardonnay grape must to stationery phase, processed, and scanned in the MIR spectrum.

Analysis of off flavours in grapes infected with the fungal bunch rot pathogens, Aspergillus, Botrytis and Pencillium

Fungal bunch rots of grapes cause major losses to grape yield worldwide, yet the impact these moulds have on grape and wine quality is not well characterised. We sought to investigate the formation of unwanted volatile compounds of fungal origin in both synthetic grape juice culture media and in inoculated grape berries. Botrytis cinerea, Aspergillus niger, Aspergillus carbonarius, or Pencillium expansum were grown in synthetic grape juice medium and the culture homogenates analysed 4 and 7 days post inoculation. HS-SPME-GC-MS analysis of the culture homogenates 4 days post inoculation demonstrated that each of the fungi examined produced varying quantities of the mushroom or fungus-like aroma compounds, 1-Octen-3-ol, 1-Octen-3-one and 3-Octanone with A. carbonarius producing up to ten times the amounts of all three metabolites per mg of dry mycelium.

The impact of branched chain and aromatic amino acids on fermentation kinetics and aroma biosynthesis by wine yeast Saccharomyces cerevisiae

One of the major determinants of wine quality is the aroma. Wine aroma is the human perception of the matrix of grape and yeast derived volatiles and their interaction that contribute to flavour wine. Most common are higher alcohols, ester and aldehydes. In previous studies the formation of characteristic volatile compounds have been linked to the metabolism of branched-chain and aromatic amino acids
(BCAAs) in synthetic grape must. Here we report on an investigation to assess the impact of the initial amino acid concentration on the production of aroma compounds by the industrial yeast VIN13 grown in both synthetic and real grape musts.

Impact of glutathione and elemental sulphur juice addition on the volatile thiol production in South African Sauvignon blanc wine

Three compounds, 3-mercaptohexanol (3MH), 3-mercaptohexyl-acetate (3MHA) and 4-mercapto-4-methylpentan-2-one (4MMP), also known as varietal thiols, have been identified to contribute positively to wine aroma and are responsible for the distinct gooseberry, grapefruit, guava and box tree character found in Sauvignon blanc wines. Certain volatile thiol compounds though, can cause off-aromas of onion, garlic, rubber and rotten egg, this group of molecules is known as reductive sulphur compounds (RSC). This study looks into how the addition of sulphur-compounds to Sauvignon blanc juice contributes to the varietal thiol (3MH and 3MHA) concentration and reductive sulphur compound concentration in South African Sauvignon blanc wine.