CPExtract

CPExtract (Custom Pattern Extract) is a software tool for detecting certain, user-specified isotopolog patterns in LC-HRMS data. The user has to specify an isotopolog pattern using simple presence/absence rules as well as expected ratios for certain isotopologs. The software will then search each MS-spectrum for signal patterns that comply with the entered rules. Then all detected pattens will be grouped, their respective chromatographic peaks will be extracted and also compared for co-elution. Furthermore, the detected features will be bracketed accross all samples of the experiment and the feature will be annotated with commonly observed adducts.