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…

Quelles cibles moléculaires pourraient expliquer l’effet du terroir sur la composition des baies en sucres et acides?

Le manque de connaissances concernant la physiologie de la maturation du raisin a longtemps interdit d’interpréter l’effet du terroir ou du millésime sur la qualité des vendanges en termes moléculaires. L’hypothèse selon laquelle c’est la perméabilité membranaire qui contrôlerait le sens comme l’intensité du stockage des acides est pourtant déjà ancienne (1). L’étude du transport des acides organiques et de son coût énergétique permet d’avancer certaines hypothèses concemant les sites potentiels de la régulation du contenu en sucres et acides du raisin sous l’effet de paramètres environnementaux.

Read More

Evaluation of Acıkara (Vitis vinifera L.) native grape variety of anatolia for red wine production potential

The acıkara grape variety, a nearly forgotten native black variety in Anatolia/Turkey, has recently gained interest in its potential for producing high-quality wine from producers and consumers. The potential of producing high-quality red wine from the Acıkara grape variety (vitis vinifera), which is cultivated on the elmalı/antalya in the highland (1100 m altitude) of western mediterranean region, was investigated, and the suitability of the wine’s characteristics associated with high-quality red wine was determined.

Read More

Application of Hyper Spectral Imaging for early detection of rachis browning in table grapes

Rachis browning is a common abiotic stress that occurs during postharvest storage, leading to a decrease in commercial value of table grapes and resulting in significant economic losses. Its early detection could enable the implementation of preventive strategies. In this report, we show the feasibility of a non-destructive early detection of browning based on Hyper Spectral Imaging (HSI). Furthermore, rachis samples were subjected to transcriptomic analysis to understand putative pathways causing differences in browning within varieties.

Read More

Terroir effects from the reflectance spectra of the canopy of vineyards in four viticultural regions

Knowledge of the reflectance spectrum of grape leaves is important to the identification of grape varieties in images of viticultural regions where several cultivars co-exist.

Read More

Anthocyanins in tannat wines rapidly evolve toward unidentified red-coloured pigments

To assess the relationship between the reported low-stability of Tannat colour during wine storage and its pigment composition and evolution

Read More