Butin, Noemie; Berges, Cecilia; Portais, Jean-Charles; Bellvert, Floriant published the artcile< An optimization method for untargeted MS-based isotopic tracing investigations of metabolism>, Category: esters-buliding-blocks, the main research area is isotopic iquid chromatog mass spectrometry metabolism computer software; Isotope labelling experiments; LC/MS; Parameter optimization; Untargeted analysis.
Stable isotope tracer studies are increasingly applied to explore metabolism from the detailed anal. of tracer incorporation into metabolites. Untargeted LC/MS approaches have recently emerged and provide potent methods for expanding the dimension and complexity of the metabolic networks that can be investigated. A number of software tools have been developed to process the highly complex MS data collected in such studies; however, a method to optimize the extraction of valuable isotopic data is lacking. To develop and validate a method to optimize automated data processing for untargeted MS-based isotopic tracing investigations of metabolism The method is based on the application of a suitable reference material to rationally perform parameter optimization throughout the complete data processing workflow. It was applied in the context of 13C-labeling experiments and with two different software, namely geoRge and X13CMS. It was illustrated with the study of a E. coli mutant impaired for central metabolism The optimization methodol. provided significant gain in the number and quality of extracted isotopic data, independently of the software considered. Pascal triangle samples are well suited for such purpose since they allow both the identification of anal. issues and optimization of data processing at the same time. The proposed method maximizes the biol. value of untargeted MS-based isotopic tracing investigations by revealing the full metabolic information that is encoded in the labeling patterns of metabolites.
Metabolomics published new progress about Computer program (geoRge, X13CMS). 112-63-0 belongs to class esters-buliding-blocks, and the molecular formula is C19H34O2, Category: esters-buliding-blocks.
Referemce:
Ester – Wikipedia,
Ester – an overview | ScienceDirect Topics