Development of a complete advanced computational workflow for high-resolution LDI-MS metabolomics imaging data processing and visualization

Identificador:  TDX:2851

Handle: https://hdl.handle.net/20.500.11797/TDX2851

Autores:  Ràfols Soler, Pere

Resumen:
Mass spectrometry imaging (MSI) maps the spatial distributions of molecules in a sample. This allows extracting spatially-correlated metabolomics information from tissue sections. MSI is not widely used in spatial metabolomics due to several limitations related with MALDI matrices, including the generation of interfering ions and in the low mass range and the lateral compound delocalization. We developed a workflow to improve the acquisition of metabolites using a MALDI instrument. We sputter an Au nano-layer directly onto the tissue section enabling the acquisition of metabolites with minimal interference of background signals and ultra-high spatial resolution. We developed an R package for image visualization and MSI data processing, which is optimized to manage datasets larger than computer’s memory using a mutli-threaded implementation. Moreover, our software includes a label-free mass alignment algorithm for mass accuracy enhancement.