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  • 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
  • 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.
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