GCIMS R Package Unveiled: Pioneering Metabolomic Footprints through Gas Chromatography-Ion Mobility Spectrometry

    Gas-Chromatography coupled to Ion Mobility Spectrometry (GC-IMS) has been around for some time and it has been used in several projects to detect the fingerprint of odours.  Recently, a groundbreaking paper has introduced the GCIMS R package, an open-source tool designed to streamline data processing for this cutting-edge technology.

   GC-IMS enables the study of volatile organic compounds (VOCs) in biofluids, giving rise to what's often referred to as "volatilomics." These compounds contribute to the distinct smells associated with breath, saliva, sweat, and more. Importantly, changes in the composition of these VOCs are indicative of various health conditions and can be leveraged for disease diagnosis and drug monitoring.

   However, the raw data obtained from GC-IMS is highly complex and requires specialised processing to extract chemically relevant features. The GCIMS R package comes to the rescue by covering the entire pre-processing journey, from denoising and baseline correction to peak detection and clustering. The ultimate output is a concise peak table primed for multivariate data analysis.

   To demonstrate the capabilities of this innovative tool, the authors showcased a case study involving the discrimination of sexes based on volatile compounds present in urine samples. The package proved effective in identifying unique patterns for males and females, underlining its real-world applicability and potential.

   The validation of the GCIMS R package was a critical aspect of this study. Comparative analyses were carried out with existing tools, and the results were striking. The GCIMS R package outperformed its counterparts, achieving an impressive Area Under the Curve (AUC) of 0.76. This showcased the efficacy of the workflow in revealing crucial trends hidden within complex metabolomic data.

   If you are interested in this topic, this paper is available for free as an open access paper here.


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Carlos Nietzsche Diaz Jimenez's Avatar

Carlos Nietzsche Diaz Jimenez

Carlos is the editor-chief of olores.org and has been in the odour world since 2001. Since then, Carlos has attended over 90 conferences in odour management, both national and international and authored a few papers on the subject. He has also organized a few international meetings and courses. Carlos owns a small company named Ambiente et Odora (AEO). He spends his free time with his wife and his twins, Laura and Daniel, and of course, writing on olores.org.

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