Metabolite identification

Moderator: David WISHART (University of Alberta)

Background:

Metabolite identification is an essential and often very complex and time consuming part of metabolomics studies. In addition to central databases containing compound information, many groups active in this area create their own databases, related to their own application. In general, the field could profit if the setup of the local databases is such that they can be used by others and shared between various groups.

Goal:

Exchange experience in storing and using identification information. In the end, increasing the number of identified and quantified metabolites in common matrices in nutritional metabolomics studies.

Approach:

Discussion and inventory of needs of the participants:

• GC-MS databases - what is needed to make them relevant to metabolomics and biomarker profiling.
• GC-GC-MS databases - how to prepare appropriate databases and search tools for metabolite identification and quantification.
• LC-MS and LC-MS/MS databases - what kinds of information need to be captured/displayed to make them widely useful.
• CE-MS, LC-IMS - can/should spectral databases for these technologies be established?
• Quantification of metabolite data by MS - how to do it?
• Automated compound identification by GC-MS and LC-MS/MS - how spectral databases can play a role.
• Defining biomarkers - is one compound enough? Are multiple compounds required? How to define a robust biomarker profile?
• Can/should biomarker profiles be databased?
• The role of private/public spectral databases and software in metabolomics and biomarker identification.

Result:

An overview of the approaches and available databases used by the participants. Create a list of items to be addressed in the paper of the best practice in identification.

Recent publications:
We strongly encourage all the participants of this session to have a look at the selection of recent publications prepared by the Moderators and Organizing Committee. Each participant of this session should have critical ideas on the present state of the art, and will actively contribute to the elaboratation of recommendations when taking part to this session.

The pdf files for the session metabolite identification can be found at:
pdf files_metabolite identification

The slides shown during this session can be found in the attachments.

	Metabolite identification Introduction Wishart.pdf	352 KB
	Metabolite identification Session Visser.pdf	487 KB
	Metabolite identification Session Wishart.pdf	3043 KB