Bits & Bites #05: Identification of unknown compounds in untargeted metabolomics using freely available software

Event Date


Instructor: Dr. Arpana Vaniya, UC Davis 

Required software: Versions of tools to be used will be announced closer to the course date.

Participant prerequisites: Basic knowledge of computer skills. No coding experience is needed. 

Short description of the course: Compound identification is known as the bottleneck in metabolomics. However, there are many approaches one may consider while tackling this challenge (i.e. mass spectral library search, in silico fragmentation tools, or database searching). This short course will provide an overview of the current status of compound ID in metabolomics, participants will learn how to use freely available in silico fragmentation tools MS-FINDER and SIRIUS+CSI: FingerID, web-based tools such as MetFrag and CFM-ID and learn how to use MassBank of North America in NIST MS Search. Participants will get a chance to apply those skills to unknown challenges.

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