Fully automated non-targeted GC-MS data analysis

Abstract

Non-targeted analysis is applied in many different domains of analytical chemistry such as metabolomics, environmental and food analysis. In contrast to targeted analysis, non-targeted approaches take information of known and unknown compounds into account, are inherently more comprehensive and give a more holistic representation of the sample composition. 

Besides chromatographic techniques coupled to high resolution mass spectrometry such as LC-HRMS, gas chromatography with unit resolution mass spectrometry is still regularly utilized for non-targeted profiling or fingerprinting. This is mainly due to high separation power of GC and a wide availability and low costs of quadrupole mass spectrometers. 

Although several non-targeted approaches have been developed, data processing still remains a serious bottleneck. Baseline correction, feature detection, and retention time alignment can be prone to errors and time-consuming manual corrections are often necessary. We therefore developed an automated strategy to non-targeted GC-MS data avoiding feature detection and retention time alignment. The novel automated approach includes segmentation of chromatograms along the retention time axis, multiway decomposition of transformed segments followed by a supervised machine learning pipeline based on gradient boosted tree classification on the decomposed tensor [1, 2]. 

In order to make this novel data analysis strategy available to scientists without programming background, we developed a convenient browser based application. For the here presented interactive browser application the open source Python packages Bokeh and HoloViews were used. The application will be online freely available soon. 

[1] J. Vestner, G. de Revel, S. Krieger-Weber, D. Rauhut, M. du Toit, A. de Villiers, Toward automated chromatographic fingerprinting: A non-alignment approach to gas chromatography mass spectrometry data. Acta Chimica Acta 911 (2016) 42-58 
[2] K. Sirén, U. Fischer, J. Vestner, Automated supervised learning pipeline for non-targeted GC-MS data analysis. Analytica Chimica Acta: X 1 (2019) 100005

DOI:

Publication date: June 19, 2020

Issue: OENO IVAS 2019

Type: Article

Authors

Jochen Vestner, Kimmo Sirén, Pierre Le Brun, Ulrich Fischer

Institute for Viticulture and Oenology, DLR Rheinpfalz, Breitenweg 71, D-67435 Neustadt, Germany
Institut National Supérieur des Sciences Agronomiques de l’Alimentation et de l’ Environnement, Agrosup Dijon, 6 boulevard Docteur Petitjean, 21000 Dijon, France
Department of Chemistry, University of Kaiserslautern, Erwin-Schroedinger-Strasse 52, D-67663 Kaiserslautern

Contact the author

Keywords

metabolomics, non-targeted, GC-MS, exploratory data analysis 

Tags

IVES Conference Series | OENO IVAS 2019

Citation

Related articles…

Analysis of some environmental factors and cultural practices that affect the production and quality of the Manto Negro, Callet and Prensal Blanc varieties

45 non irrigated vineyards distributed in the DO (Denomination) Pla i Llevant de Mallorca and the DO Binissalem Mallorca were used to investigate the characteristics of production and quality and their relationships certain environmental factors and cultural practices. The grape varieties investigated are autochthonous to the island of Mallorca, Manto Negro and Callet as red and Prensal Blanc as white. All plants were measured for four consecutive years in the main production and quality parameters. Among the environmental factors, the type of soil has been studied, more specifically its water retention capacity, the planting density, the age of the vineyard and the level of viral infection. The presence or absence of virus seems to have no effect on any component studied in the varieties studied. For the white variety Prensal Blanc age is negatively correlated with production and the number of bunches, nevertheless it does not cause any effect on the required quality parameters. However, for the red varieties Callet and Manto Negro, the age of the plantation is the variable that best correlates with the quality parameters, therefore the old vines should be the object of preservation by the viticulturists and winemakers in order to guarantee its contribution to the quality of the wines made with these varieties.

Terroir analysis and its complexity

Terroir is not only a geographical site, but it is a more complex concept able to express the “collective knowledge of the interactions” between the environment and the vines mediated through human action and “providing distinctive characteristics” to the final product (OIV 2010). It is often treated and accepted as a “black box”, in which the relationships between wine and its origin have not been clearly explained. Nevertheless, it is well known that terroir expression is strongly dependent on the physical environment, and in particular on the interaction between soil-plant and atmosphere system, which influences the grapevine responses, grapes composition and wine quality. The Terroir studying and mapping are based on viticultural zoning procedures, obtained with different levels of know-how, at different spatial and temporal scales, empiricism and complexity in the description of involved bio-physical processes, and integrating or not the multidisciplinary nature of the terroir. The scientific understanding of the mechanisms ruling both the vineyard variability and the quality of grapes is one of the most important scientific focuses of terroir research. In fact, this know-how is crucial for supporting the analysis of climate change impacts on terroir resilience, identifying new promised lands for viticulture, and driving vineyard management toward a target oenological goal. In this contribution, an overview of the last findings in terroir studies and approaches will be shown with special attention to the terroir resilience analysis to climate change, facing the use and abuse of terroir concept and new technology able to support it and identifying the terroir zones.

Spatial determination of areas in the Western Balkans region favorable for organic production

In problematic conditions for production of grapes and wine caused by the COVID-19 pandemic and the resulting occurrence of wine surpluses, producers are increasingly turning to the innovative viticulture and winemaking of products that are more appealing to the market and the consumers. On the other hand, consumption of the food safety or organic products, and therefore of organic grapes and wine, is increasingly common in the world, in particular in Europe. The Regional Rural Development Standing Working Group (SWG RRD), as a regional intergovernmental organization gathers actors in the viticulture and winemaking sector from states and territories of the Western Balkans (South-East Europe) in the Expert Working Group for Wine, with the aim of improving viticulture and winemaking in this region through joint activities. In accordance with the aforementioned, the SWG RRD is working on advancing organic production of grapes and wine, and on recognition of specificities of the terroir of wine-growing areas in Western Balkans. In addition, as part of the project “Facilitation of Exchange and Advice on Wine Regulations in Western Balkan Countries” helmed by the German Federal Ministry of Food and Agriculture, in addition to harmonization of relevant legislation with EU regulations, efforts are being invested towards recognition of organic wines. Within activities and project implemented by this organization, expert analyses and scientific research of the terroir of Western Balkans were carried out, and some of the results are presented in this paper.

Current climate change in the Oplenac wine-growing district (Serbia)

Serbian autochthonous vine varieties Smederevka (for white wines) and Prokupac (for rosé and red wines) are the primary representatives of typical characteristics of wines and terroir of numerous wine-growing areas in Serbia. In the past, these varieties were the leading vine varieties, however, as the result of globalization of winemaking and the trend of consumption of wines from widely prevalent vine varieties, they were replaced by introduced international varieties. Smederevka and Prokupac vine varieties are characterized by later time of grape ripening, and relative sensitivity to low temperatures. Climate conditions can be a restrictive factor for production of high-quality grapes and wine and for the spatial spreading of these varieties in hilly continental wine-growing areas.
This paper focuses on the spatial analysis of changes of main climate parameters, in particular, analysis of viticultural bioclimatic indices that were determined for the purposes of viticulture zoning of wine-growing areas in the period 1961-2010, and those same parameters determined for the current, that is, referential climate period (1988-2017). Results of the research, that is, analysis of climate changes indicate that the majority of examined climate parameters in the Oplenac wine-growing district improved from the perspective of Smederevka and Prokupac vine varieties. These studies of climate conditions indicate that changes of analyzed climate parameters, that is, bioclimatic indices will be favorable for cultivation of varieties with later grape ripening times and those more sensitive to low temperatures, such as the autochthonous vine varieties Smederevka and Prokupac, therefore, it is recommended to producers to more actively plant vineyards with these varieties in the territory of the Oplenac wine-growing district.

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.