SoRC -- Evaluation of Computational Molecular Co-Localization Analysis in Mass Spectrometry Images

The computational analysis of Mass Spectrometry Imaging (MSI) data aims at the identification of interesting mass co-localizations and the visualization of their lateral distribution in the sample, usually a tissue cross section. But as the morphological structure of tissues and the different kinds of mass co-localization naturally show a huge diversity, the selection and tuning of the computational method is a time-consuming effort. In this work we address the special problem of computationally grouping mass channel images according to their similarities in their lateral distribution patterns. Such an analysis is driven by the idea, that groups of molecules that feature a similar distribution pattern may have a functional relation. But the selection of the similarity function and other parameters is often done by a time-consuming and unsatsifactory trial and error. We propose a new flexible workflow scheme called SoRC (sum of ranked cluster indices) for automating this tuning step and making it much more efficient. We test SoRC using three different data sets acquired from the lab for three different kinds of samples (barley seed, mouse bladder tissue, human PXE skin). We show, that SORC can be applied to score and visualize the results obtained with the applied methods in short time without too much effort. In our application example, the SoRC results for the three data sets reveal that a) some well-known similarity functions are suited to achieve good results for all three data sets and b) for the MSI data featuring a higher degree of irregularity improved results can be achieved by applying non-standard similarity functions. The SoRC scores computed with our approach indicate that an automated testing and scoring of different methods for mass channel image grouping can improve the final outcome of a study by finally selecting the methods of the highest scores.