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MRG 2022 Study- Compound Identification

July 1, 2022

The Metabolomics Research Group invites everybody interested in “Compound Identification” to participate in the MRG 2022 study.

Background and aims: Consistent and accurate compound identification is a major challenge for LC/MS based metabolomics. A combination of accurate mass MS1, MS2 fragmentation, and retention time (RT) of external standards is frequently used to provide a high confidence, though unconfirmed, compound identification. However, given this information (MS1, MS2, RT) it is unclear how much compound identification success will vary from lab to lab.

The aim of this study is to quantify inter-personal and inter-lab variability of compound identification. The target population of this study are PIs, trainees, and professional staff of metabolomics laboratories. More than one participant from each lab can participate so we can assess not only inter- but also intra-lab variability of compound identification accuracy.

The study participants are provided with two datasets. They have the option to return results for only one dataset or both datasets. The study material can be downloaded as a single Zip file: https://osf.io/xbgc5/download

It consists of an Excel spreadsheet including instructions and a survey (MRG_CompoundID study.xlsx) and two mzML data files (MS1.mzML and ddMS2.mzML). The Excel file is used for returning results by email.

IMPORTANT: All results are submitted anonymously, identified only by an 8-digit identification number that you select.

Please return your results to mrgabrf2022@gmail.com no later than July 01, 2022.

If you have any questions please contact Ryan Sheldon (Ryan.Sheldon@vai.org) or Chris Turck (turck@psych.mpg.de).


July 1, 2022


Metabolomics Research Group