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

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

Automated summary

Mass spectrometry is a preferred method in analytical field due to its sensitivity and selectivity in retrieving structural information for compound identification. The complexity of mass spectrometry datasets has led to the development of various computational approaches for pre-processing. The MSroi software aims to provide a comprehensive solution for compression and pre-processing of mass spectrometry datasets, allowing analysis of various types of datasets obtained through different acquisition approaches.