gc-ims-tools - A new Python package for chemometric analysis of GC-IMS data

Joscha Christmann; Sascha Rohn; Philipp Weller

doi:10.1016/j.foodchem.2022.133476

gc-ims-tools - A new Python package for chemometric analysis of GC-IMS data

Food Chem. 2022 Nov 15:394:133476. doi: 10.1016/j.foodchem.2022.133476. Epub 2022 Jun 13.

Authors

Joscha Christmann¹, Sascha Rohn², Philipp Weller³

Affiliations

¹ Institute for Instrumental Analytics and Bioanalysis, Mannheim University of Applied Sciences, Paul-Wittsack-Straße 10, 68163 Mannheim, Germany; Hamburg School of Food Science, University of Hamburg, Grindelallee 117, 20146 Hamburg, Germany.
² Hamburg School of Food Science, University of Hamburg, Grindelallee 117, 20146 Hamburg, Germany; Department of Food Chemistry and Analysis, Institute of Food, Technology and Food Chemistry, Technische Universität Berlin, TIB 4/3-1, Gustav-Meyer-Allee 25, 13355 Berlin, Germany.
³ Institute for Instrumental Analytics and Bioanalysis, Mannheim University of Applied Sciences, Paul-Wittsack-Straße 10, 68163 Mannheim, Germany. Electronic address: p.weller@hs-mannheim.de.

PMID: 35717914
DOI: 10.1016/j.foodchem.2022.133476

Abstract

Due to its high sensitivity and resolving power, gas chromatography ion mobility spectrometry (GC-IMS) is an emerging benchtop technique for non-target screening of complex sample materials. Given the wide range of applications, such as food authenticity, custom data analysis workflows are needed. As a common basis, they necessarily share many functionalities such as file input/output, preprocessing methods, exploratory or supervised analysis and visualizations. This study introduces a new open source, fully customizable Python package for handling and analysis of GC-IMS data. A workflow to classify olive oils by geographical origin exemplarily demonstrates functionality and ease of use. Key preprocessing steps, exploratory - and supervised data analysis and feature selections are visualized. All code and detailed documentation are freely available as open source under the BSD 3-clause license at https://github.com/Charisma-Mannheim/gc-ims-tools.

Keywords: Chemometrics; Food authenticity; GC-IMS; Non-target screening; Python.

MeSH terms

Chemometrics
Gas Chromatography-Mass Spectrometry / methods
Ion Mobility Spectrometry* / methods
Olive Oil / chemistry
Volatile Organic Compounds* / analysis

Substances

Olive Oil
Volatile Organic Compounds