Integrates many useful tools in a single workflow for metabolite annotation. compMS2Miner workflow consists of the following steps: i) matching unknown MS1 features to precursor MS2 scans, ii) filtration of spectral noise (dynamic noise filter), iii) generation of composite mass spectra by multiple similar spectrum signal summation and redundant/contaminant spectra removal, iv) interpretation of possible fragment ion sub-structure using an internal database and v) annotation of unknowns with chemical and spectral databases with prediction of mammalian biotransformation metabolites.
Rappaport Lab, UC Berkeley, School of Public Health, Berkeley, CA, USA; Metabolomics FiehnLab, NIH West-Coast Metabolomics Center (WCMC), University of California Davis, Davis, CA, USA; International Agency for Research on Cancer (IARC), Nutrition and Metabolism Section (NME), Biomarkers Group (BMA), Lyon, France; Department of Global Environmental Health Sciences, Tulane University, New Orleans, LA, USA
compMS2Miner funding source(s)
This research was supported by NIEHS under Award Numbers P50ES018172 and P42ES004705, by Tulane University’s 170th Early Career Professor Award, and by a post-doctoral fellowship from the Environment and Health Fund, Jerusalem, Israel.