SelectScience
Join Free
Accelerating Science
NewsSeparations

Biochemical Profiling Research Group Implements New Software for Metabolomics

Advanced Chemistry Development, Inc., (ACD/Labs)
2 Sept 2007
Greg Smith
Analyst / Analytical Chemist

Product news

Researchers at the Virginia Bioinformatics Institute (VBI) at Virginia Tech are examining ways in which metabolomics can be applied to the study of systems biology. Recently, they invested in new technology, ACD/IntelliXtract, to further enhance their ability to handle the data obtained by liquid chromatography/mass spectrometry (LC/MS).

Metabolomics involves the systematic study of the metabolic processes of living cells and requires the high-throughput analysis of a large number of small-molecule cellular metabolites. While current instrument technology enables samples to be analyzed more and more quickly, the resulting avalanche of data must then be managed—often an overwhelming task.

ACD/IntelliXtract quickly and accurately extracts all chromatographic components, assigning adducts and interpreting mass spectra for each component. Components of interest can then be labeled and isolated from other components for identification, helping researchers to gain a quicker understanding of their results. Moreover, this process can be carried out as part of manual data interpretation for a few samples, or can be automated for large numbers of samples.

“We were looking for software that could help alleviate the pressure of data interpretation we were experiencing. There is an inevitable backlog of information that occurs with high-throughput analysis and ACD/IntelliXtract is able to automate some of that work,” said Dr. Vladimir Shulaev, Associate Professor at VBI and the head of the Biochemical Profiling Research Group. “Having already used ACD/MS Manager extensively, we were familiar with ACD/Labs software and their customer service, and confident about the quality of the results IntelliXtract would generate.”

One application—especially useful to VBI’s metabolomics studies—uses ACD/IntelliXtract to assist with related fragment screening, taking advantage of the fact that many intermediates in a metabolic pathway have similar structures. Exploiting this knowledge in identifying and elucidating metabolites seems intuitive; however, in practice, organizing the data and visualizing relationships is much more difficult. With the help of ACD/IntelliXtract, LC/MS data is automatically analyzed and organized, presenting the relevant data for related metabolites in a clear and concise report.

Links

Advanced Chemistry Development, Inc., (ACD/Labs)Company website

Tags

LC-MSLC-MS (liquid chromatography-mass spectrometry) systems and equipment are used for separation and quantitative analysis of complex mixtures, combining liquid chromatography and mass spectrometry. Quantify proteins, contaminants, pesticides or screen for drug metabolites with a high level of sensitivity. LC-MS systems and equipment include reverse phase, normal phase and specialized columns integrated with various MS detectors such as time-of-flight (TOF), quadrupole, orbitrap or ion trap mass analyzers. LC-MS/MS instruments equipped with a qTOF or triple quadrupole analyzer give greater sensitivity and resolving power to your analysis. Find the best LC-MS equipment in our peer-reviewed product directory: compare products, check customer reviews and receive pricing direct from manufacturers.Combinatorial ChemistryCombinatorial chemistry, also known as combichem, is a technique used in drug discovery to create libraries of structurally related compounds. A library is generated by synthesis with a chemical reactor system or by computer-based modeling of compound combinations. When undertaking combinatorial chemistry consider reagents, buffers, resins and standards.Genome AnalysisGenomics, the study of genomes, includes functional genomics, evolutionary genomics and comparative genomics. There are many genomic technologies such as DNA sequencing of whole genomes, computational biology and bioinformatics. DNA and nucleic acids must be isolated and concentrated from cells for analysis with kits, automated analyzers and software. Other useful technologies for studying genomics include PCR, microarrays and electrophoresis.Chem / BioinformaticsCheminformatics and bioinformatics are computational techniques used in chemistry and biology, respectively, for data acquisition, processing and storage. Cheminformatics focuses on compound information, whereas bioinformatics is mainly applied to analysis and modeling of genomics, genetic and sequencing information. Hardware and software is available for data acquisition, analysis, management and storage.Medicinal ChemistryMedicinal chemistry is a broad discipline encompassing the design, identification, synthesis and development of chemicals in drug discovery. It includes a number of techniques covering structural biology, synthetic chemistry and molecular biology. Technologies used in medicinal chemistry include ADME, lab-on-a-chip, high content screening and assay assembly.Compound AnalysisCompound analysis is used to discover specific compounds that could be promising candidates for pharmaceutical use. This potential is identified when compounds have the desired effect, such as interaction with a target protein, during high throughput screening.

Related articles