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…

Effect of Quercus Alba oak barrels from different forests on the polyphenolic composition of Tempranillo red wines

The species and origin used for red wine oak aging determines the physiological composition of the wood and thus the finished wines. In America, oak is grown primarily in the states of Virginia, Missouri, Kentucky, Oregon, Ohio, Minnesota, Wisconsin and California. The aim of this study was to analyze how the choice of barrels made with Quercus Alba oak from different geographic areas of the United States (Missouri, Kentucky, Ohio and Pennsylvania) influences the polyphenolic composition of Tempranillo red wines.

Read More

Precision viticulture: using on-board sensors to map vine variability and characterize vine trajectories

Precision viticulture consists in using ICT (Information and Communication Technology) to implement more specific and better targeted technical vine practices. With proxy-detection

Read More

Importance of matrix effects (wine composition) on protein stability tests of white and rosé wines

The presence of unstable proteins in wines can affect their stability and clarity. Before bottling, winemakers need to be sure that the wine is stable. A large number of stability tests have been proposed, usually based on heating a sample with a specific time-temperature couple. In practice, none is effective to accurately assess the risk of instability. Moreover, the interpretation of the results of these tests changes according to the region.

Read More

Effects of severe shoot trimming at different phenological stages on the composition of Merlot grapes

High concentration of sugars in grapes and alcohols in wines is one of the consequences of climate change on viticulture production in several wine regions. One of the options to alleviate this potential problem is to perform severe shoot trimming of the vines to limit the production of carbohydrates. Two different studies were performed in order to investigate the effects of severe shoot trimming on the composition of Merlot grapes; in a first study severe shoot trimming was performed at three different phenological stages (at berry set, at the beginning of veraison and at the end of veraison), while in a second study two trimming treatments (standard shoot trimming and severe shoot trimming performed at the end of veraison) were combined with two shoot densities in order to evaluate the relative impact of these treatments on Merlot grape composition.

Read More

Différenciation mésoclimatique des terroirs alsaciens et relation avec les paramètres du milieu naturel

The influence of climatic conditions on the development of the vine and on the quality of the wines no longer needs to be demonstrated at the scale of the vineyard, by the regional climatic characteristics, determining on this scale the viticultural potentialities (Huglin, 1978; Branas, 1946; Riou et al ., 1994); but also on a local scale, at the level of the basic terroir unit (Morlat, 1989), by the landscape differentiation of the natural environment inducing climatic variability within the same vineyard, and partly explaining differences in functioning of the vine, in connection with the processes of maturation and the quality of the wine (Becker, 1977 and 1984; Morlat, 1989 and Lebon, 1993a). According to these authors, the climatic diversity in a wine region constitutes in addition to the edaphic component, an important component of characterization of the Basic Terroir Units (UTB).

Read More