1. Fast mass spectrometry search and clustering of untargeted metabolomics data.
- Author
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Mongia M, Yasaka TM, Liu Y, Guler M, Lu L, Bhagwat A, Behsaz B, Wang M, Dorrestein PC, and Mohimani H
- Subjects
- Cluster Analysis, Software, Databases, Factual, Humans, Metabolomics methods, Mass Spectrometry methods
- Abstract
The throughput of mass spectrometers and the amount of publicly available metabolomics data are growing rapidly, but analysis tools such as molecular networking and Mass Spectrometry Search Tool do not scale to searching and clustering billions of mass spectral data in metabolomics repositories. To address this limitation, we designed MASST+ and Networking+, which can process datasets that are up to three orders of magnitude larger than those processed by state-of-the-art tools., Competing Interests: Competing interests H.M. and B.B. are cofounders of and have equity interests in Chemia.ai, LLC. P.C.D. is an advisor of and holds equity in Cybele, consulted for MSD Animal Health in 2023 and is a cofounder of, holds equity in and is scientific advisor for Ometa Labs, Arome and Enveda with prior approval by the University of California San Diego. The remaining authors declare no competing interests., (© 2024. The Author(s), under exclusive licence to Springer Nature America, Inc.)
- Published
- 2024
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