Processing Metabolomics and Proteomics Data with Open Software: A Practical Guide
CHAPTER 12: Metabolite Annotation Using In Silico Generated Compounds: MINE and BioTransformer
-
Published:16 Mar 2020
-
Special Collection: 2020 ebook collection
Alberto Gil-de-la-Fuente, Joanna Godzien, Abraham Otero, Coral Barbas, 2020. "Metabolite Annotation Using In Silico Generated Compounds: MINE and BioTransformer", Processing Metabolomics and Proteomics Data with Open Software: A Practical Guide, Robert Winkler
Download citation file:
Untargeted metabolomics seeks to detect and identify as many metabolites as possible. The most common analysis technique to maximize the number of metabolites detected is chromatography coupled with mass spectrometry (MS), but this method is hampered by the high number of metabolites detected that remain unidentified.1
Compound identification requires the matching and assignation of structures to the features detected during the metabolomics experiment. Although the size of metabolomic databases is growing continuously and considerably, many of the signals measured in untargeted metabolomics remain unannotated, in many cases due to the lack of matches with the known compounds present in...