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…

ANALYZING THE ROLE OF ELEMENTAL SULFUR IN GRAPE JUICE ON THE DEVELOPMENT OF POLYFUNCTIONAL MERCAPTANS IN SAUVIGNON BLANC WINES

Sauvignon blanc is characterized by distinctive aromas, both fruity and herbaceous. The “green” character has been attributed to the methoxypyrazines, while the “fruity” character is associated with polyfunctional mercaptans . Polyfunctional mercaptans are of great significance due to their high impact on wines and associated low perception thresholds.
Elemental sulfur (S⁰) is widely used to protect grapevines from powdery mildew.

Bioprotective effect of a Torulaspora delbrueckii/Lachancea thermotolerans mixed inoculum and its impact on wines made.

SO2 is an additive widely used as antimicrobial in winemaking industry. However, this compound can negatively affect health, so the search for alternatives is currently a line of research of great interest. One of the proposed alternatives to SO2 as an antimicrobial is the use of bioprotection yeasts, which colonize the medium preventing the proliferation of undesirable microorganisms.

Spontaneous fermentation dynamics of indigenous yeast populations and their effect on the sensory properties of Riesling

Varietal Riesling aroma relies strongly on the formation and liberation of bound aroma compounds. Floral monoterpenes, green C6-alcohols, fruity C13-norisoprenoids and spicy volatile phenols are predominantly bound to disaccharides, which are produced and stored in the grape berry during berry maturation. Grape processing aims to extract maximum amount of the precursors from the berry skin to increase the potential for a strong varietal aroma in the wine. Subsequent yeast selection plays an important part in this process.

Chemical and microbiological evaluation of Ribeiro wines (NW Spain)

Wine produced under Designation of Origin (DOP) Ribeiro, the oldest DOP in Galicia (NW Spain), are elaborated using local grape cultivars, grown at the valleys of Miño, Avia and Arnoia rivers. The landscape formed by slopes and terraces and the peculiar climate of continental character, softened by the proximity of Atlantic Ocean, make it an area of excellent aptitude for vine cultivation. In addition, small-scale farming and the use of traditional techniques for vineyard management provide a great diversity to Ribeiro wines. This study presents the evaluation of red and white wines (bottled or bulk wines) from DOP Ribeiro, produced between years 2018-2022.

Towards a better understanding of cultivar susceptibility to esca disease: results from a pluriannual common garden monitoring

Grapevine (Vitis vinifera L.) exhibits a high level of genetic and phenotypic diversity among the approximately 6000 cultivars recorded. This perennial crop is highly vulnerable to numerous fungal diseases, including esca, which is a complex vascular pathology that poses a significant threat to the wine sector, as there is currently no cost-efficient curative method[1]. In this context, an effective approach to mitigate the impact of such diseases is by leveraging the crop’s genetic diversity. Indeed, susceptibility to esca disease appears to vary between cultivars, under artificial or natural infection. However, the mechanisms and varietal characteristics underlying cultivar susceptibility to esca are still unknown.