IVAS 2022 banner
IVES 9 IVES Conference Series 9 IVAS 9 IVAS 2022 9 LC-HRMS data analysis of natural polymer homologue series Application on wine neutral oligosaccharides

LC-HRMS data analysis of natural polymer homologue series Application on wine neutral oligosaccharides

Abstract

Although oligosaccharides have much impact both on health (prevention of diabetes, cardiovascular disease), and on the perception of wine (sweetness, astringency, acidity or bitterness), information on their composition in wine is still limited. In a previous work, neutral oligosaccharide fractions isolated from wine were analyzed. The results present a composition of different monosaccharide units (hexose, pentose, uronic acid and deoxyhexose) and show the presence of several structures of oligo-rhamnogalacturonan type I substituted through the rhamnose moieties by arabinan and/or galactan chains.
The aim of this work is to explore new approaches for processing LC-HRMS data to identify these compounds containing repeating units (homologous series) such as arabinans or galactans.  The presented approach allows visualization of these series in the form of a Kendrick mass defect (KMD) plot to facilitate their characterization.
The chromatographic profiles obtained by LC-HRMS analysis of these fractions showed a poorly resolved bump, and the mass spectra were very complex consisting of mono, di, and tricharged ions peaks over a mass range between 500 and 2500. They allowed however to visualize numerous series formed by separated monocharged peaks of 132 m/z, or dicharged peaks of 66 m/z, i.e. a pentose unit.
The construction of the KMD plot is done with a change of scale for which the mass taken into account of (C5H8O4) is 132.0000 (nominal mass) instead of 132.0423 Da (exact mass). All masses of the spectrum are thus recalculated and called Kendrick masses (KM). The mass defect (KMD) for each peak of the spectrum is the difference between its Kendrick mass and its nominal mass. All compounds of the form R-(C5H8O4)n, R being a common radical, will have the same mass defect. The graphical representation, thus makes it possible to visualize the set of compounds that differ only by their number of pentose units on the same line.
In our case, the accuracy of the measurement at masses above m/z 1000 does not allow this calculation. This limitation was resolved by processing the data with the Compound DiscovererTM software (ThermoScientific) to obtain a list of monocharged masses, for which several crude formulas were proposed. A sorting of these crude formulas was carried out considering the possible ratios between number of carbons, oxygens and hydrogens. The exact masses of the 2045 remaining formulas were then calculated and allowed to draw the Kendrick mass defect plot.
Finally, the Kendrick diagram approach allows visualization of the homologous series of arabinoses. Identification hypotheses were proposed for 555 compounds attributed to oligo-rhamnogalacturonan type I, and its arabinans/galactans side chains degradation products. This study demonstrated the relevance of this analytical approach for the determination of the structure of wine oligosaccharides.

DOI:

Publication date: June 23, 2022

Issue: IVAS 2022

Type: Poster

Authors

Meudec Emmanuelle1, Vallverdu-Queralt Anna2,3, Sommerer Nicolas1, Cheynier Véronique1, Williams Pascale1 and Doco Thierry1

1SPO, INRAE, Univ Montpellier, Institut Agro, Montpellier, France
INRAE, PROBE research infrastructure, PFP Polyphenol Analytical Facility, Montpellier, France <<

2Department of Nutrition, Food Science and Gastronomy, XIA, Faculty of Pharmacy and Food Sciences, Institute of Nutrition and Food Safety (INSA-UB), University of Barcelona, Barcelona, Spain
3CIBER Physiopathology of Obesity and Nutrition (CIBEROBN), Institute of Health Carlos III, Madrid, Spain 

Contact the author

Keywords

HRMS, oligosaccharides, homologue series, Kendrick mass defect plot, KMD

Tags

IVAS 2022 | IVES Conference Series

Citation

Related articles…

Assessment of climate change impacts on water needs and growing cycle on grapevine in three DOs of NE Spain

This study assessed the suitability of grapevine growing in three DOs (Empordà, Pla de Bages and Penedès) of Catalonia (NE Spain) over the 21st century. For this purpose, an estimation of water needs and agroclimatic and phenological indicators was made. Climate change impacts were estimated at 1 km pixel resolution using temperature and precipitation projections from several general circulation models (GCM) and two climate change scenarios: RCP 4.5 (stabilization scenario) and RCP 8.5 (worst-case scenario). Potential crop evapotranspiration (following FAO procedure) and a daily water balance considering soil water holding capacity were used to estimate actual evapotranspiration of vines and, finally, water needs. Dynamics would be similar in the three DOs studied although the magnitude of impact differs. Water needs would be 2 and 3 times greater (ranging from 0 to more than 1500 m3/ha) than current water needs at both climate change scenarios. Moreover, blooming date would advance from 3 to 6 weeks, harvest date from 1 to 2.5 months, resulting in growing cycles from 10 to 80 days shorter. It should also be noted that frost risk would decrease from 6 to 76%, the number of days with temperatures above 30ºC during ripening would rise from 48 to 500% and tropical nights (minimum temperature >20ºC) at ripening would increase from 28 to 150%, depending on the scenario and the DOs. The impacts of climate change in the three DOs could result in significant limitations for grapevine cultivation and wine production if adaptive strategies are not applied. This result could serve as a basis for the design of specific and particular adaptation strategies to improve and maintain vineyards in the DOs studied and could be extrapolated to similar DOs and regions.

Different soil types and relief influence the quality of Merlot grapes in a relatively small area in the Vipava Valley (Slovenia) in relation to the vine water status

Besides location and microclimatic conditions, soil plays an important role in the quality of grapes and wine. Soil properties influence…

VINIoT: Precision viticulture service for SMEs based on IoT sensors network

The main innovation in the VINIoT service is the joint use of two technologies that are currently used separately: vineyard monitoring using multispectral imaging and deployed terrain sensors. One part of the system is based on the development of artificial intelligence algorithms that are feed on the images of the multispectral camera and IoT sensors, high-level information on water stress, grape ripening status and the presence of diseases. In order to obtain algorithms to determine the state of ripening of the grapes and avoid losing information due to the diversity of the grape berries, it was decided to work along the first year 2020 at berry scale in the laboratory, during the second year at the cluster scale and on the last year at plot scale. Different varieties of white and red grapes were used; in the case of Galicia we worked with the white grape variety Treixadura and the red variety Mencía. During the 2020 and 2021 campaigns, multispectral images were taken in the visible and infrared range of: 1) sets of 100 grapes classifying them by means of densimetric baths, 2) individual bunches. The images taken with the laboratory analysis of the ripening stage were correlated. Technological maturity, pH, probable degree, malic acid content, tartaric acid content and parameters for assessing phenolic maturity, IPT, anthocyanin content were determined. It has been calculated for each single image the mean value of each spectral band (only taking into account the pixels of interest) and a correlation study of these values with laboratory data has been carried out. These studies are still provisional and it will be necessary to continue with them, jointly with the training of the machine learning algorithms. Processed data will allow to determine the sensitivity of the multispectral images and select bands of interest in maturation.

A predictive model of spatial Eca variability in the vineyard to support the monitoring of plant status

[lwp_divi_breadcrumbs home_text="IVES" use_before_icon="on" before_icon="||divi||400" module_id="publication-ariane" _builder_version="4.19.4" _module_preset="default" module_text_align="center" module_font_size="16px" text_orientation="center"...

Effect of regulated deficit irrigation regime on amino acids content of Monastrell (Vitis vinifera L.) grapes

Irrigation is an important practice to influence vine quality, especially in Mediterranean regions, characterized by hot summers and severe droughts during the growing season. This study focused on deficit irrigation regime influence on amino acids composition of Monastrell grapevines under semiarid conditions (Albacete, Southeastern of Spain). In 2019, two treatments were applied: non-irrigation (NI) and regulated deficit irrigation (RDI), watered at 30% of the estimated crop evapotranspiration from fruit set to onset of veraison. Grape amino acids content was analyzed by HPLC. Berries from non-irrigated vines showed higher concentration of several amino acids, such as tryptophan (73%), arginine (70%), lysine (36%), isoleucine (27%), and leucine (21%), compared to RDI grapes. Arginine is, together with ammonium ion, the principal nitrogen source for yeasts during the alcoholic fermentation; while isoleucine, tryptophan, and leucine are precursors of fermentative volatile compounds, key compounds for wine quality. Moreover, NI treatment increased in a 14% the total amino acids content in grapes compared to RDI treatment. The reported effects might be because yield was 70% higher in RDI vines than in the NI ones and, therefore, the sink demand was increased in the irrigated vines. In addition, NI vines suffered more severe water stress and it is known that the amino acids synthesis and accumulation can be influenced by the plant response to stress. According to the results, the irrigation regime showed effect on amino acids concentration in Monastrell grapes under semiarid conditions. Grapes from non-irrigated vines showed a higher content of several amino acids relevant to the fermentative process and to the wine aroma compounds formation. It is demonstrated that the final content of nitrogen-related components in grapes is influenced by the irrigation regime. The convenience of the irrigation strategy to suggest will depend on the desired wine style and the target yield levels.