文章基本信息

标题：A prototypic small molecule database for bronchoalveolar lavage-based metabolomics
本地全文：下载
作者：Scott Walmsley ; Charmion Cruickshank-Quinn ; Kevin Quinn 等
期刊名称：Scientific Data
电子版ISSN：2052-4463
出版年度：2018
卷号：5
DOI：10.1038/sdata.2018.60
语种：English
出版社：Nature Publishing Group
摘要：The analysis of bronchoalveolar lavage fluid (BALF) using mass spectrometry-based metabolomics can provide insight into lung diseases, such as asthma. However, the important step of compound identification is hindered by the lack of a small molecule database that is specific for BALF. Here we describe prototypic, small molecule databases derived from human BALF samples (n=117). Human BALF was extracted into lipid and aqueous fractions and analyzed using liquid chromatography mass spectrometry. Following filtering to reduce contaminants and artifacts, the resulting BALF databases (BALF-DBs) contain 11,736 lipid and 658 aqueous compounds. Over 10% of these were found in 100% of samples. Testing the BALF-DBs using nested test sets produced a 99% match rate for lipids and 47% match rate for aqueous molecules. Searching an independent dataset resulted in 45% matching to the lipid BALF-DB compared to<25% when general databases are searched. The BALF-DBs are available for download from MetaboLights. Overall, the BALF-DBs can reduce false positives and improve confidence in compound identification compared to when general databases are used.