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Permanent link (DOI): https://doi.org/10.7939/R3Q69V
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Human Metabolite Identification Through Web-based Applications Open Access
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- Type of item
- Degree grantor
University of Alberta
- Author or creator
- Supervisor and department
Lin, Guohui (Computing Science), Li, Liang (Chemistry Science)
- Examining committee member and department
Zaiane, Osmar (Computing Science)
Department of Computing Science
- Date accepted
- Graduation date
Master of Science
- Degree level
High throughput bio-technologies in chemistry experiments generate a huge amount of data. These data are awaiting to be analyzed for knowledge discovery.
In this work, we have developed a web-based resource MyCompoundID for compound identification. Our base database contains 8,021 metabolite substrates imported from Human Metabolome Database, and we adopt 76 the most commonly encountered biotransformations collected from the literature. We first expand the database to include all the pseudo metabolic products for up to two reactions, which are filtered by multiple levels of restrictions we specified. Using MyCompoundID for compound identification, either through mass queries or MS/MS spectrum queries, can identify many more unknown metabolites than using the existing works.
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- Citation for previous publication
L. Li, R. Li, J. Zhou, A. Zuniga, A. E. Lewis-Stanislaus, Y. Wu, T. Huang, J. Zheng, Y. Shi, D. S. Wishart, and G. Lin. MyCompoundID: Using an evidence-based metabolome library for metabolite identification. Analytical Chemistry, 85:3401–3408, 2013.
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