Data deluge: Opportunities, challenges, and lessons of big data in a multidisciplinary project

The aim of this study was to evaluate the effects of different soil types on the chemical composition of Mediterranean red wines, through untargeted and targeted 1H-NMR metabolomics. One milliliter of raw wine was analyzed by means of a Bruker Avance II 400 spectrometer operating at 400.15 MHz. The spectra were recorded by applying the NOESYGPPS1D pulse sequency, to achieve water and ethanol signals suppression. No modification of the pH was performed to avoid any chemical alteration of the matrix. The generation of input variables for untargeted analysis was done via bucketing the spectra. The resulting dataset was preprocessed prior to perform unsupervised PCA, by means of MetaboAnalyst web-based tool suite. The identification of compounds for the targeted analysis was performed by comparison to pure compounds spectra by means of SMA plug-in of MNova 14.2.3 software. The dataset containing the concentrations (%) of identified compounds was subjected to one-way analysis of variance (ANOVA) to highlight significant differences among the wines. The untargeted analysis, carried out through the PCA, revealed a clear differentiation among the wines. The fragments of the spectra contributing mostly to the separation were attributed to flavonoids, aroma compounds and amino acids. The targeted analysis leaded to the identification of 68 compounds, whose concentrations were significant different among the wines. The results were related to soils physical-chemical analysis and showed that: 1) high concentrations of flavan-3-ols and flavonols are correlated with high clay content in soils; 2) high concentrations of anthocyanins, amino acids, and aroma compounds are correlated with neutral and moderately alkaline soil pH; 3) low concentrations of flavonoids and aroma compounds are correlated with high soil organic matter content and acidic pH. The 1H-NMR metabolomic analysis proved to be an excellent tool to discriminate between wines originating from grapes grown on different soil types and revealed that soils in the Mediterranean area exert a strong impact on the chemical composition of the wines.

The evaluation of the current and future impact of climate change on viticulture requires an integrated view on a complex interacting system within the soil-plant-atmospheric continuum under continuous change. Aside of the globally observed increase in temperature in almost all viticulture regions for at least four decades, we observe several clear trends at the regional level in the ratio of precipitation to potential evapotranspiration. Additionally the recently published 6th assessment report of the ipcc (the physical science basis) shows case-dependent further expected shifts in climate patterns which will have substantial impacts on the way we will conduct viticulture in the decades to come.

In the context of climate change, excessive bitterness and astringency in wines have become increasingly prevalent. While variety selection and viticultural practices offer long-term solutions, they require considerable time before yielding practical results. In contrast, fining remains an accessible and immediate tool for winemakers.

Wine varietal aroma is the result of a mixture of compounds formed or liberated from specific grape-aroma precursors. Their liberation/formation from their specific precursors can occur spontaneously by acid catalyzed rearrangements or hydrolysis or by the action of the yeast enzymatic activities. The influence of yeast during fermentation on the production of these volatile compounds has been widely studied however, the effect of this influence during aging is not fully understood. In order to evaluate these processes several indirect strategies have been used to study aroma precursors although they are not useful to understand the chemistry of the process.

Varietal flavor is commonly known as the aromatic character of a wine in which the aroma of a particular grape variety predominates. However, not all varieties present particularly pronounced aromas. Therefore, different methods are constantly sought to enhance the aroma of wines with neutral aromatic characteristics, such as the use of glycosidases (1), certain yeast strains (2) or maceration with different agricultural products. In this work, aiming to improve the sensory profile together with the diversification of this product, white wines, derived from a neutral grape variety, were elaborated with the addition of mango peel by-products.