Tools

MetaboQuest


MetaboQuest is a web-based application consisting of a suite of tools for metabolite identification: Mass-Based Search Tool searches for putative metabolite IDs through mass-based match against compounds in major databases (HMDB, LIPID MAPS, KEGG, MMCD, and METLIN). The putative metabolite IDs obtained from these databases are merged into a uniform and non-redundant format using IUPAC International Chemical Identifier (InChI) key. MS/MS-Based Search Tool performs spectral matching of MS/MS data against experimental and in-silico fragments in spectral libraries.





SysMet

SysMet is a web-based application consisting of a suite of tools to help users uncover the relationships between diseases and metabolites and enhance the role of metabolomics in systems biology research. Putative ID Prioritization Tool constructs a network of putative IDs based on metabolic pathways/biochemical networks. It then calculates scores for prioritization of the putative metabolite IDs assigned to unknown analytes. Differential Analysis Tool applies statistical analysis of metabolites using a univariate binomial logistic regression model. This is followed by differential network analysis to calculate a network activity score for each metabolite. Multi-Omic Integration Tool integrates metabolomic data with another omic dataset acquired from the same set of samples to find disease-associated metabolites. First, a differential network is constructed using metabolomic data, and network activity scores are calculated. Then, new nodes and edges are added to the differential network based on correlation between the metabolites and other biomolecules from the second omic dataset. Finally, the network activity scores are updated due to the integrated network.