Software Enables Speedier Metabolomics

Scientists at Scripps Research Institute have developed a software program that improves the efficiency of mass spectrometry-based metabolite profiling by making it possible to carry out analyses in a multiplex manner. Software currently available for metabolomics—the study of the chemical end products of cellular processes—is capable of comparing only two sample groups at a time to determine metabolite differences, such as samples from an organism exposed to different conditions. The new program, metaXCMS (metlin.scripps.edu/metaxcms), developed by Scripps’s Ralf Tautenhahn, Gary J. Patti, and Gary Siuzdak, along with coworkers, enables comparisons of an unlimited number of sample classes simultaneously (Anal. Chem., DOI: 10.1021/ac102980g). This type of second-order analysis could speed up metabolomics data processing considerably, the researchers report. They demonstrated the software’s capabilities by analyzing metabolites in mice exposed to pain from three different causes and showing that histamine levels change similarly in each case relative to histamine levels in pain-free mice. The team also notes that metaXCMS’s multiplex capabilities will enable researchers to identify biologically relevant differences in data sets prior to confirming metabolite structures, which is a time-consuming step in metabolomics studies.