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

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.