Skip to main content
U.S. flag

An official website of the United States government

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)

Brian T. Cooper, Xinjian Yan, Yamil Simon, Dmitrii V. Tchekhovskoi, Yuri A. Mirokhin, Stephen E. Stein

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

Citation

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 April 22, 2021)
Created October 10, 2019, Updated April 21, 2020