Exhaustive volatilomics: Challenges and Advances in Using GNPS for volatile metabolite Analysis.

• Grant number: 25/00565-5
• Support Opportunities: Scholarships abroad - Research Internship - Doctorate (Direct)
• Start date: March 15, 2025
• End date: August 14, 2025
• Field of knowledge: Physical Sciences and Mathematics - Chemistry - Organic Chemistry
• Principal Investigator: Norberto Peporine Lopes
• Grantee: Fabiola Almeida García
• Supervisor: Nicole Marie Van Dam
• Host Institution: Faculdade de Ciências Farmacêuticas de Ribeirão Preto (FCFRP). Universidade de São Paulo (USP). Ribeirão Preto , SP, Brazil
• Institution abroad: Leibniz Institute Of Vegetable And Ornamental Crops, Germany
• Associated to the scholarship: 23/00837-0 - Inventorying secondary metabolism through metabolomics: contribution to the valuation of brazilian biodiversity, BP.DD

Abstract

The chemical interaction between living organisms and their environment is essential for ecology and evolution, mediating fundamental processes such as pollination, chemical defense, and symbiotic interactions. Volatile organic compounds (VOCs), along with peptides, bufadienolides, and low-polarity compounds, play a crucial role in regulating host-symbiont relationships and chemical defense mechanisms. However, despite their ecological significance, VOCs remain less studied compared to other metabolites, leaving a significant gap in their characterization and understanding. Gas chromatography coupled with mass spectrometry (GC-MS) is a robust and reproducible technique for untargeted studies and VOC quantification. Furthermore, advances in GC-qTOF, with its superior mass resolution, have enabled precise characterization of more complex compounds. Although current workflows with GNPS (Global Natural Products Social Molecular Networking) are limited, optimizing them will allow for more efficient exploration of molecular networks and chemical connections. This project aims to analyze the diversity and functionality of VOCs and low-polarity metabolites emitted by plants and amphibians through the integration of GC-MS, GC-qTOF, and GNPS. This advanced approach will facilitate the development of innovative protocols for compound annotation and classification while also evaluating how environmental factors, such as urbanization, influence the chemical profiles of these species, providing essential insights into their metabolic adaptations and roles in transforming ecosystems. This project introduces an innovative approach by combining advanced high-resolution GC-MS spectrometry techniques with the optimization of GNPS workflows, further enhancing the GNPS database with high-resolution GC-MS data, and offering new insights into the understanding of VOCs across diverse biological systems.