Data Descriptor: A prototypic small molecule database for bronchoalveolar lavage-based metabolomics

Scott Walmsley, Charmion Cruickshank-Quinn, Kevin Quinn, Xing Zhang, Irina Petrache, Russell P. Bowler, Richard Reisdorph, Nichole Reisdorph

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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.

Original languageEnglish (US)
Article number180060
JournalScientific Data
Volume5
DOIs
StatePublished - Apr 17 2018

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Walmsley, S., Cruickshank-Quinn, C., Quinn, K., Zhang, X., Petrache, I., Bowler, R. P., Reisdorph, R., & Reisdorph, N. (2018). Data Descriptor: A prototypic small molecule database for bronchoalveolar lavage-based metabolomics. Scientific Data, 5, [180060]. https://doi.org/10.1038/sdata.2018.60