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

doi:10.1038/sdata.2018.60

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 language	English (US)
Article number	180060
Journal	Scientific Data
Volume	5
DOIs	https://doi.org/10.1038/sdata.2018.60
State	Published - Apr 17 2018

Bibliographical note

Funding Information:
Work described in this manuscript was funded by NIH–P20-HL113445-05 to Russell Bowler, Nichole Reisdorph and Irina Petrache, PIs.

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© 2018 The Author(s).

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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.",

author = "Scott Walmsley and Charmion Cruickshank-Quinn and Kevin Quinn and Xing Zhang and Irina Petrache and Bowler, {Russell P.} and Richard Reisdorph and Nichole Reisdorph",

note = "Funding Information: Work described in this manuscript was funded by NIH–P20-HL113445-05 to Russell Bowler, Nichole Reisdorph and Irina Petrache, PIs. Publisher Copyright: {\textcopyright} 2018 The Author(s).",

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AU - Bowler, Russell P.

AU - Reisdorph, Richard

AU - Reisdorph, Nichole

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N2 - 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.

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

Abstract

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