A prototypic small molecule database for bronchoalveolar lavage-based metabolomics

Sci Data. 2018 Apr 17:5:180060. doi: 10.1038/sdata.2018.60.

Abstract

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.

Publication types

  • Dataset
  • Research Support, N.I.H., Extramural

MeSH terms

  • Bronchoalveolar Lavage
  • Bronchoalveolar Lavage Fluid / chemistry*
  • Databases, Chemical*
  • Humans
  • Mass Spectrometry
  • Metabolomics*