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…

Results of late-wurmian to present-day climatic-geological evolution on to spatial variability of pedologic-geological characters of the AOC Gaillac terroirs (Tarn, Midi-Pyrénées)

The AOC Gaillac area is divided into three main terroirs : « The left bank terraces », « The right bank coteaux » and
« The plateau Cordais ». This division is valid at a regional scale, but it suffers of a number of local-scale exceptions. This spatial variability of the pedologic-geologic characteristics at the plot scale has been derived mainly from the main late-Würmian solifluxion phase occurring at the transition between the peri-glacial climate and the Holocene temperate conditions (13,000-10,000 yrs BP).

Chemical markers in wine related to low levels of yeast available nitrogen in the grape

Nitrogen is an important nutrient of yeast and its low content in grape must is a major cause for sluggish fermentations. To prevent problems during fermentation, a supplementation of the must with ammonium salts or more complex nitrogen mixtures is practiced in the cellar. However this correction seems to improve only partially the quality of wine [1]. In fact, yeast is using nitrogen in many of its metabolic pathways and depending of the sort of the nitrogen source (ammonium or amino acids) it produces different flavor active compounds. A limitation in amino acids can lead to a change in the metabolic pathways of yeast and consequently alter wine quality.

Closure permeability modulates the aroma expression of monovarietal white wines during bottle ageing

Bottle ageing is a critical period for wine quality, as it undergoes various chemical and sensory changes during storage. Ideally, a phase of qualitative ageing, during which wine sensory quality improves, is followed by a decline of quality. Understanding how different oenological variables influence these phases is a key challenge in modern winemaking. Recent studies highlighted the significant role of oxygen in modulating reactions involving volatile and non-volatile components, impacting aroma evolution during bottle aging. Oxygen exposure of wine during bottle ageing is mediated by closure.

EXPLORING THE METABOLIC AND PHENOTYPIC DIVERSITY OF INDIGENOUS YEASTS ISOLATED FROM GREEK WINE

Climate change leads to even more hostile and stressful for the wine microorganism conditions and consequently issues with fermentation rate progression and off-character formation are frequently observed. The objective of the current research was to classify a great collection of yeast isolates from Greek wines based on their technological properties with oenological interest. Towards this direction, fourteen spontaneously fermented wines from different regions of Greece were collected for further yeast typing. The yeast isolates were subjected in molecular analyses and identification at species level.

Complementarity of measurements of electric resistivity of soils and ΔC13 of must in studies and valorization of wine terroirs

The correlations between vine water deficit cumulated over the ripening period of grapes, assessed by ΔC13 in must sugar, and the main analytic variables of grapes are significant. As a result ΔC13 is a useful tool in zoning homogeneous areas according to their technological qualities when harvesting.