Bits & Bites #7: Identification of unknown compounds in untargeted metabolomics using freely available software

This 10-part short course series will feature in-depth topics in untargeted metabolomics such as Bayesian statistics, a deeper look into MS-DIAL, fundamental courses in mass spectrometry, lipidomics, and so many others. Each short course can be taken individually or you can select multiple Bites. Participants will gain a deeper insight into current software, methods, and pitfalls. Each session starts promptly at 9 a.m. (Pacific Time) and will take approx. 4 hours. The courses will be conducted in a highly interactive manner, with the use of freely available software and databases. The tuition is $150 USD per Bite.

The 7th course is “Identification of unknown compounds in untargeted metabolomics using freely available software”, taught by Dr. Arpana Vaniya. Compound identification is known as the bottleneck in metabolomics. However, there are many approaches one may consider while tackling this challenge (e.g., mass spectral library search, in silico fragmentation tools, database searching). This short course will provide an overview of the current status of compound identification in metabolomics. Participants will learn how to use freely available in silico fragmentation tools MS-FINDER and SIRIUS+CSI:FingerID, and apply those skills to some unknown challenges.

In session 2, participants will continue learning additional tools and compound identification approaches. In this short course, participants will learn how to use 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 practise on unknown challenges.