Untargeted metabolomics screens biological samples for low weight molecules to identify new compounds and discover potential biomarkers. But the combination of liquid chromatography (LC) and modern high resolution mass-spectrometry (HRMS) generates a large amount of data and data analysis is only feasible with specialized software programs.
In cooperation with POLICIES and the Leibniz Institute of Plant Biochemistry, the institute HEALTH has developed a new software package (IPO) that automatically optimizes parameters of the established software XCMS. Optimized parameter settings were assessed on different biological and medical data sets and lead to an increase in data quality in all tested cases. The software package IPO has been implemented in the statistical programming language R and is available for free from https://github.com/glibiseller/IPO. Scientist will be able to increase the quality of metabolomics data analysis by using IPO.