DOI: 10.5281/zenodo.6883340
title: Urinary volatilome database

description: The urinary volatilome database is a compilation of the identified volatile compounds using headspace techniques coupled to gas chromatography - mass spectrometry. Data have been retrieved from 32 studies, including 28 studies related to clinical applications and 4 studies related to methodology optimization. For each study, we retrieved, and harmonized all detected compounds via the same InChIKey identifier. Then, the compounds most usual name, and pubchem ID were retrieved with the PubChem identifier exchange service.The molecular weight, chemical formula, HMDB ID (Human Metabolome Database), KEGG ID (Kyoto Encyclopedia of Genes and Genomes), Drug bank ID along with any other relevant identifier, were retrieved with the Chemical translation service. Finally, chemical classes were retrieved with the ClassyFire ontology tool. The dataset includes a summary of studies methodology described in Llambrich M, Brezmes J, Cumeras R. "The untargeted urine volatilome for biomedical applications: methodology and volatilome database<strong>". </strong>
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