Urinary volatilome database

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>尿液挥发组数据库是通过顶空技术结合气相色谱-质谱联用法鉴定得到的挥发性化合物的汇编数据集。本数据集的数据源自32项研究，其中28项涉及临床应用，4项聚焦方法学优化。针对每项研究，我们通过统一的国际化合物标识密钥（InChIKey）对所有检出化合物进行检索与标准化整合；随后借助PubChem标识符交换服务，获取了化合物的常用名称与PubChem编号（PubChem ID）；再通过化学翻译服务，获取了化合物的分子量、分子式、人类代谢组数据库编号（HMDB ID，Human Metabolome Database）、京都基因与基因组百科全书编号（KEGG ID，Kyoto Encyclopedia of Genes and Genomes）、药物银行数据库编号（Drug Bank ID）及其他相关标识符；最终借助ClassyFire本体工具完成了化合物化学类别的检索与归类。本数据集还包含Llambrich M、Brezmes J、Cumeras R发表的《用于生物医学应用的非靶向尿液挥发组：方法学与挥发组数据库》一文中所综述的研究方法学内容。