Cooper, B.
, Yan, X.
, Simon, Y.
, Tchekhovskoi, D.
, Mirokhin, Y.
and Stein, S.
(2019),
Hybrid search: a method for identifying metabolites absent from tandem mass spectrometry libraries, Analytical Chemistry, [online], https://doi.org/10.1021/acs.analchem.9b03415
(Accessed July 3, 2025)
Official websites use .gov
A .gov website belongs to an official government organization in the United States.
Secure .gov websites use HTTPS
A lock (
) or https:// means you’ve safely connected to the .gov website. Share sensitive information only on official, secure websites.
Hybrid search: a method for identifying metabolites absent from tandem mass spectrometry libraries
Published
Author(s)
, , , , ,
Abstract
Metabolomics has a critical need for better tools for mass spectral identification. Common metabolites may be identified by searching libraries of tandem mass spectra, which offers important advantages over other approaches to identification. But tandem libraries are not nearly complete enough to represent the full molecular diversity present in complex biological samples. We present a novel hybrid search method that can help identify metabolites not in the library by similarity to compounds that are. We call it "hybrid" searching because it combines conventional, direct peak matching with the logical equivalent of neutral-loss matching. A successful hybrid search requires the library to contain "cognates" of the unknown: similar compounds with a structural difference confined to a single region of the molecule, that does not substantially alter its fragmentation behavior. We demonstrate that the hybrid search is highly likely to find similar compounds under such circumstances.Citation
Analytical Chemistry
Volume
91
Pub Type
Journals
Download Paper
Citation
Issues
If you have any questions about this publication or are having problems accessing it, please contact [email protected].
Created October 10, 2019, Updated April 21, 2020