Computational Metabolomics

Metabolomics, or metabonomics as it is sometimes called, is a relatively new field of “omics” research concerned with the high-throughput identification and quantification of the small molecule metabolites in the metabolome (i.e. the complete complement of all small molecule metabolites found in a specific cell, organ or organism). Metabolomics is primarily concerned with tracking and identifying chemicals, but it still shares many of the same computational needs with genomics, proteomics and transcriptomics. Metabolomics needs searchable databases, and software to process data from various high-throughput instruments such as NMR spectrometers or mass spectrometers. Laboratory information management systems (LIMS) have been applied to manage the data. Advanced software tools can predict or find information about metabolite properties, pathways, relationships, or functions.

What do we focus on?

Chemical ontologies and the classification system

This system will facilitate metabolite annotations in biology.

Mass spectrometry cheminformatics

It has been used for the interpretation of mass fragmentations and for the elucidation of unknown metabolites.

High-resolution metabolomics data processing

Use liquid chromatography (LC) or gas chromatography (GC) with high-resolution mass spectrometry and advanced data extraction algorithms.

Computational Metabolomics Tools

known/expected structure databases
HMDB, KEGG, T3DB, and LipidMaps
apLCMS, XCMS, and other data extraction software
MetaboAnalyst, xMSanalyzer, and MSPrep

Mass spectrometry (MS)-based metabolomics is the popular platform for metabolome analyses. Computational techniques for the processing of MS raw data, for example, feature detection, peak alignment, and the exclusion of false-positive peaks, have been established. Various tools have been developed to automate the process of peak detection, noise removal, intensity estimation, and feature alignment.

Computational Metabolomics 1

Computational metabolomics studies will become more integrated with genomic or proteomic studies. Software tools developed by CD ComputaBio will aid our clients(researchers, pharmaceutical and medical experts, etc.) in the interpretation of metabolite data, as well as in the prediction of the physiological or metabolic consequences of drugs or genetic lesions.

CD ComputaBio offers comprehensive computational metabolomics services. We have multiple resources including academic research and preclinical works in the identification of a suitable disease target and its corresponding hit.

* For Research Use Only.

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