Hybrid Search: A Method for Identifying Metabolites Absent from Tandem Mass Spectrometry Libraries
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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.
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Analog search techniques expand on the library search by facilitating the putative identification of new molecules related to known natural products.
“Analog search techniques,52 also called hybrid search,162 expand on the library search by facilitating the putative identification of new molecules that are related to known natural products.”
From Connecting metabolome and phenotype: recent advances in functional metabolomics tools for the identification of bioactive natural products (2024) · cites this paper as [162]
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A Time-Gated Raman Spectroscopy and Mass Spectrometry Comparative Chemical Analysis of Plasticizers
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- Authors
- Cooper, B. T., Yan, X., Simón-Manso, Y., Tchekhovskoi, D. V., Mirokhin, Y. A., & Stein, S. E.
- Affiliations
- University of North Carolina at Charlotte (US)
- National Institute of Standards and Technology (US)
- Mass Spectrometry Data Center, National Institute of Standards and Technology, Gaithersburg, Maryland 20899, United States
- Corresponding author
- Cooper, Brian T.
- Venue
- Analytical Chemistry
- Publisher
- American Chemical Society (ACS)
- Published
- 2019-10-10
- Volume
- 91
- Issue
- 21
- Pages
- 13924-13932
- ISSN
- 0003-2700 (ISSN-L)
- 1520-6882
- PMC
- PMC7299168
- OpenAlex
- W2980166393
- Cited by
- 69
- References
- 28
- Citations by year
- 2026: 5 · 2025: 10 · 2024: 13 · 2023: 7 · 2022: 8 · 2021: 12 · 2020: 11 · 2019: 3
- FWCI
- 2.81
- Type
- journal article
- Language
- en
- Open access
- green
- www.ncbi.nlm.nih.gov
- Licence
- Locations
- Analytical Chemistry (publishedVersion)
- PubMed (publishedVersion)
- PubMed Central (acceptedVersion)
- Funders
- Material Measurement Laboratory (70NANB17H165, 70NANB18H167)
- Topics
- Life Sciences › Biochemistry, Genetics and Molecular Biology › Molecular Biology › Metabolomics and Mass Spectrometry Studies
- Physical Sciences › Chemistry › Spectroscopy › Mass Spectrometry Techniques and Applications
- Physical Sciences › Chemistry › Spectroscopy › Advanced Proteomics Techniques and Applications
- Keywords
- hybrid retrieval, metabolite identification, cognates, peak matching, fragmentation behavior, unknown compound identification, metabolomics
- MeSH terms
- Peptide Fragments, Databases, Factual, Proteomics, Tandem Mass Spectrometry, Metabolomics
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