IVAS 2022 banner
IVES 9 IVES Conference Series 9 IVAS 9 IVAS 2022 9 A browser application for comprehensive 3-dimensional LC × LC × IM – MS data analysis to study grape and wine polyphenols

A browser application for comprehensive 3-dimensional LC × LC × IM – MS data analysis to study grape and wine polyphenols

Abstract

The analysis of structurally diverse proanthocyanidins in grapes and wine is challenging. Comprehensive two-dimensional liquid chromatography (LC×LC) and ion mobility spectrometry-mass spectrometry (IMS-MS) are increasingly used to address the challenges associated with the analysis of highly complex samples such as wine and grapes. Hyphenation of these techniques in form of a comprehensive three-dimensional LC×LC×IMS separation system coupled to high resolution – mass spectrometry significantly increases separation power. The gain of separation power results in very opulent and complex four-dimensional data structure. One of the main challenges of such a system is the lack of commercial software to accommodate the resulting four-dimensional data. We therefore developed a Python protocol using Jupyter notebooks for the extraction, visualization and interpretation of such data. Jupyter notebooks allow all methods of signal and data processing and even interactive visualizations. The user, however, needs programming skills to employ the notebooks. To make the data analysis approach available to analytical chemists without programming skills, we developed an interactive analytical browser application based on the Python package Plotly’s Dash.

The visualization of an extracted ion chromatogram (EIC) of the LC×LC×IMS-MS data is achieved by a 3-dimensional scatter plot representing the first and second dimension retention times and the IMS drift time on the x-, y- and z-axis of the scatter plot, respectively. Peaks appear as clouds of data points in this three-dimensional space. A mouse click on a data point shows the high-resolution mass spectrum in a separate bar plot. An example of the usage of the browser app includes separations of the procyanidin trimers (865 m/z) found in grape seed extract

DOI:

Publication date: June 23, 2022

Issue: IVAS 2022

Type: Article

Authors

Vestner Jochen¹, Venter Pieter², Fischer Ulrich1 and De Villiers André²

¹Institute for Viticulture and Oenology, DLR Rheinpfalz
²Department of Chemistry and Polymer Science, Stellenbosch University

Contact the author

Keywords

comprehensive multidimensional chromatography, liquid chromatography, ion mobility spectrometry, data analysis, polyphenols

Tags

IVAS 2022 | IVES Conference Series

Citation

Related articles…

Estimating bulk stomatal conductance of grapevine canopies

In response to changes in their environment, grapevines regulate transpiration using various physiological mechanisms that alter conductance of water through the soil-plant-atmosphere continuum. Expressed as bulk stomatal conductance at the canopy scale, it varies diurnally in response to changes in vapor pressure deficit and net radiation, and over the season to changes in soil water deficits and hydraulic conductivity of both soil and plant. It is necessary to characterize the response of conductance to these variables to better model how vine transpiration also responds to these variables. Furthermore, to be relevant for vineyard-scale modeling, conductance is best characterized using data collected in a vineyard setting. Applying a crop canopy energy flux model developed by Shuttleworth and Wallace, bulk stomatal conductance was estimated using measurements of individual vine sap flow, temperature and humidity within the vine canopy, and estimates of net radiation absorbed by the vine canopy. These measurements were taken on several vines in a non-irrigated vineyard in Bordeaux France, using equipment that did not interfere with ongoing vineyard operations. An inverted Penman-Monteith equation was then used to calculate bulk stomatal conductance on 15-minute intervals from July to mid-September 2020. Time-series plots show significant diurnal variation and seasonal decreases in conductance, with overall values similar to those in the literature. Global sensitivity analysis using non-parametric regression found transpiration flux and vapor pressure deficit to be the most important input variables to the calculation of bulk stomatal conductance, with absorbed net radiation and bulk boundary layer conductance being much less important. Conversely, bulk stomatal conductance was one of the most important inputs when calculating vine transpiration, further emphasizing the need for characterizing its response to environmental changes for use in vineyard water use modeling.

Climate and the evolving mix of grape varieties in Australia’s wine regions

The purpose of this study is to examine the changing mix of winegrape varieties in Australia so as to address the question: In the light of key climate indicators and predictions of further climate change, how appropriate are the grape varieties currently planted in Australia’s wine regions? To achieve this, regions are classified into zones according to each region’s climate variables, particularly average growing season temperature (GST), leaving aside within-region variations in climates. Five different climatic classifications are reported. Using projections of GSTs for the mid- and late 21st century, the extent to which each region is projected to move from its current zone classification to a warmer one is reported. Also shown is the changing proportion of each of 21 key varieties grown in a GST zone considered to be optimal for premium winegrape production. Together these indicators strengthen earlier suggestions that the mix of varieties may be currently less than ideal in many Australian wine regions, and would become even less so in coming decades if that mix was not altered in the anticipation of climate change. That is, grape varieties in many (especially the warmest) regions will have to keep changing, or wineries will have to seek fruit from higher latitudes or elevations if they wish to retain their current mix of varieties and wine styles.

Influence of climatic conditions on grape composition of Tempranillo in La Mancha DO (Spain)

The aim of this work was to analyze the variability in grape composition of the Tempranillo cultivar related to climatic conditions, in La Mancha Designation of Origin. Grape composition (sugar content, total acidity, pH, malic acid, and total and extractable anthocyanins) recorded during ripening, were analysed for the period 2000-2019. The weather conditions at daily time scale, recorded during the same period, were also evaluated. The relationships between grape parameters with climatic variables related to temperature and to water deficits, referring different periods between phenological events along the growing cycle, were evaluated using regression analysis. High variability in grape composition was observed in the period analysed. Total acidity varied between 3.7 and 7.3 gL-1 while malic acid varied between 1.2 and 4 gL-1. The extractable anthocyanins ranged between 526 and 972 mgL-1, and total anthocyanins ranged between 922 and 1388 mgL-1, being the lowest values recorded in the hottest year (2017). Total acidity decreased 0.77 gL-1 for an increase of 100 GDD, while malic acid decrease in 0.42 gL-1 for the same GDD increase, being the period between veraison and harvest the one that seemed to have higher influence on acidity. In addition, it was confirmed that increasing water deficits decreased acidity. Total and extractable anthocyanins increased in about 210 and 105 mgL-1, respectively, with an increase of 100 GDD from veraison to harvest, and the increase in water deficits favour the increase of anthocyanins, both total and extractable anthocyanins. Total and extractable anthocyanins concentration increased in 35 and 22 mgL-1 per an increase of 10 mm in the water deficit. These results can be of interest to understand the potential changes that grapes composition may suffer under future warmer climates.

Simulating climate change impact on viticultural systems in historical and emergent vineyards

Global climate change affects regional climates and hold implications for wine growing regions worldwide. Although winegrowers are constantly adapting to internal and external factors, it seems relevant to develop tools, which will allow them to better define actual and future agro-climatic potentials. Within this context, we develop a modelling approach, able to simulate the impact of environmental conditions and constraints on vine behaviour and to highlight potential adaptation strategies according to different climate change scenarios. Our modeling approach, named SEVE (Simulating Environmental impacts on Viticultural Ecosystems), provides a generic modeling framework for simulating grapevine growth and berry ripening under different conditions and constraints (slope, aspect, soil type, climate variability…) as well as production strategies and adaptation rules according to climate change scenarios. Each activity is represented by an autonomous agent able to react and adapt its reaction to the variability of environmental constraints. Using this model, we have recently analyzed the evolution of vineyards’ exposure to climatic risks (frost, pathogen risk, heat wave) and the adaptation strategies potentially implemented by the winegrowers. This approach, implemented for two climate change scenarios, has been initiated in France on traditional (Loire Valley) and emerging (Brittany) vineyards. The objective is to identify the time horizons of adaptations and new opportunities in these two regions. Carried out in collaboration with wine growers, this approach aims to better understand the variability of climate change impacts at local scale in the medium and long term.

From a local to an international scale: sensory benchmarking of PDO wines. Quincy and Reuilly PDO wines (Sauvignon blanc) as a case study (France)

In a collective marketing strategy, the Protected Designation of Origin (PDO) can be used as a quality indicator. To highlight terroir specificities, it is useful to know how the wines are positioned on the local, national or international market from a sensory point of view. This is especially true for a comparison of varietal wines (e.g. Sauvignon blanc). We focus on the case of two closed Loire Valley PDO (France): Quincy and Reuilly. Three distinct tastings were organized. Firstly, at the local level comparing the 2 PDO (11 and 9 wines, 17 professional assessors); secondly at a regional level adding 3 closed PDO: Menetou-Salon, Sancerre and Pouilly-Fumé (3 wines per PDO, 16 assessors) and thirdly at an international level comparing these 5 PDO with Sauvignon Blanc wines coming from South Africa, New Zealand and Chile (1 to 3 wines per PDO, 19 assessors). All the wines were from the 2019 vintage and were considered to have a traditional elaboration process without contact with oak. A sensory descriptive analysis was performed using an aroma wheel allowing to combine a Check-All-That-Apply methodology, often used in sensory benchmarking, with a hierarchical structuration of the attributes. The aim is to facilitate data acquisition in a professional context without common training, to consider the hierarchical relationships among the attributes during the data analysis and to be able to characterize wines with a large range of sensorial variability. We use univariate, multivariate and clustering analyses. Similarities and differences between Quincy and Reuilly PDO wines and other Sauvignon blanc wines were identified. Specific attributes can distinguish the two PDO and different proximities exist with other local PDO, while clear differences were observed compared to international wines. Our study contributes to propose and discuss a method to do a wine sensory benchmarking highlighting sensory specificities linked to origin.