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


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


Publication date: June 23, 2022

Issue: IVAS 2022

Type: Article


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


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


IVAS 2022 | IVES Conference Series


Related articles…

Seasonal vine nutrient dynamics and distribution of shiraz grapevines

The nutrient reserves in the grapevine perennial structure perform a critical role in supplying the grapevine with nutrients

L’étude “terroirs d’Anjou”: un exemple de caractérisation intégrée des terroirs viticoles, utilisable à l’échelle parcellaire

Natural factors of the production (“terroir” and vintage) are known as an important element for identifying wines by their genuine typicité and their authenticity. The program “Terroirs d’Anjou” (1994-1999) aims at bringing the necessary scientific basis for a rational and reasoned exploitation of the terroir.

Weather classification over the Western Cape (February, 1996 – 2000) and viticultural implications in the Stellenbosch wine district

Une étude préliminaire des situations météorologiques journalières a été réalisée pour l’Afrique du Sud et pour les mois de février (période de maturation des raisins dans la Province occidentale du Cap), à l’image de la classification synoptique réalisée aux latitudes tempérées en France (Jones & Davis, 2000), afin d’étudier les relations entre le climat et la viticulture à des latitudes plus basses.

Diagnosis of soil quality and evaluation of the impact of viticultural practices on soil biodiversity in a Southwestern France vineyard

The soil plays a pivotal role in the agroecological transition processes, due to its numerous implications in production support, water regulation, air and nutrient supply, and its function of reservoir for the major part of planet biodiversity. Therefore, soil quality and adequate soil management are key levers for an ecologically and economically sustainable viticulture. Gascogn’Innov (2017-2022) is an Operational Group funded by the European Innovation Partnership for Agriculture. As such, it gathered winegrowers from the south-west of France (Gascony), scientists, advisors and technicians, around a project focused on the biological functioning of viticultural soil and the design of better-adapted technical paths for soil protection.

Vinhos de talha: to pitch or not to pitch

In Alentejo, south of Portugal there is a traditional way of fermenting wines in clay vessels, known as “Vinhos de Talha”. Clay vessels were traditionally impermeabilized using pine pitch, creating a barrier between the fermenting must and the clay. Due to this unusual production technology that uses of clay vessels, instead of inox or wood vessels, “Vinhos de Talha” present unique characteristics increasingly appreciated by national and international consumers when compared with wine obtained by the said traditional methods of winemaking. Although the positive consumers feedback, there is little literature about the physical-chemical characteristics of these wines (Martins et al, 2018; Cabrita et al, 2018). This work aims to characterize the volatile composition of white wines produced in clay vessels with different coatings and to contribute to the knowledge and preservation of these wines that are a unique cultural heritage. Wine samples were produced during 2019 vintage from white grapes, using the traditional technology associated to these wines.