Digital Briefs | January 30, 2006 Issue - Vol. 84 Issue 5 | Chemical & Engineering News
 
 
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Volume 84 Issue 5 | p. 44
Issue Date: January 30, 2006

Digital Briefs

New software and websites for the chemical enterprise
Department: Science & Technology

Software

XCMS is a new open-source program for accurate metabolite profiling. It is an LC/MS-based data analysis approach that incorporates novel nonlinear retention time alignment, matched filtration, peak detection, and peak matching. Without using internal standards, the method dynamically identifies hundreds of endogenous metabolites for use as standards and calculates a nonlinear retention time correction profile for each sample. Following retention time correction, the relative metabolite ion intensities are directly compared to identify changes in . . .

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