MzGroupAnalyzer--predicting pathways and novel chemical structures from untargeted high-throughput metabolomics data.

ABSTRACT: The metabolome is a highly dynamic entity and the final readout of the genotype x environment x phenotype (GxExP) relationship of an organism. Monitoring metabolite dynamics over time thus theoretically encrypts the whole range of possible chemical and biochemical transformations of small molecules involved in metabolism. The bottleneck is, however, the sheer number of unidentified structures in these samples. This represents the next challenge for metabolomics technology and is comparable with genome sequencing 30 years ago. At the same time it is impossible to handle the amount of data involved in a metabolomics analysis manually. Algorithms are therefore imperative to allow for automated m/z feature extraction and subsequent structure or pathway assignment. Here we provide an automated

SUBMITTER: Doerfler H 

PROVIDER: S-EPMC4028198 | biostudies-literature | 2014

REPOSITORIES: biostudies-literature