An online structural-based connectivity and omic phenotype evaluations (SCOPE) cheminformatics toolbox for lipidomic data visualization

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Lipidomic analyses using mass spectrometry have traditionally been complicated by an abundance of isomeric species. The recent emergence of experimental platforms allowing for isomer separation has significantly benefitted lipidomic studies by allowing further speciation and the acquisition of species-specific information. Data interpretation for this detailed information, however, still faces challenges as existing lipid pathways are often defined such that single nodes represent entire lipid classes and not individual species (e.g., pathways may indicate that phosphatidylcholines as a class are increasing). Therefore, most bioinformatic tools cannot assess comprehensively annotated lipid studies. To overcome this limitation, we developed a structural-based connectivity and omic phenotypic evaluation (SCOPE) cheminformatic data analysis toolbox to relate individual lipid species with their associated biological significance and clinical data. The caveat of this work thus far has however been its accessibility to users with limited coding experience. Thus, we have now developed an online graphical user interface (GUI) program removing all previous coding requirements called SCOPE Online. SCOPE Online offers lipidomic researchers the capability to explore trends of lipid perturbations through two steps. Initially, head group and fatty acyl composition are used to relate lipids by shared structural moieties through hierarchical clustering and parsing of groups. Once relationships between lipid structures have been established, summary statistics of fold change, p-value and other metrics can then be overlaid to probe biological trends. To facilitate user annotation, a series of customizable features including color gradient, line thickness, and figure annotations are also possible within the SCOPE Online platform. Altogether, our SCOPE Online cheminformatics toolbox allows for the visualization of structural and phenotypic effects on the biology of individual species that has been made more accessible by the development of a GUI platform for lipidomic data visualization. Example data and SCOPE Online utilities will be showcased in this presentation.