MSroi: A pre-processing tool for mass spectrometry-based studies

Mass spectrometry has become one of the methods choice in analytical field due to its high sensitivity and selectivity retrieve structural information allowing univocal identification compounds. From a chemometric point view, mass generates challenging datasets because their large size with thousands mass-to-charge values inherent complexity associated multicomponent mixtures analysed. These unresolved challenges have brought about development various computational approaches enable pre-processing these datasets. Here, we present MSroi software an attempt provide one-for-all solution compression allows analysis variety obtained using different acquisition such as direct infusion, hyphenated separation technique or imaging. In all cases, produces highly compressed data table containing measured intensities for relevant charge at each considered retention time pixel. This output can be used input feature detection step in, instance, ROIMCR approach, independently subsequent multivariate analysis. • tool is presented. The suitable processing chromatographic imaging Other further analyze output.