Computational Platform FluorSimSudio for Processing the Kinetic Curves of Fluorescence Decay Using Simulation Modelling and Data Mining Algorithms

Herein, a computational platform FluorSimStudio was developed for processing fluorescence decay curves in molecular systems, which implements the concept of complex analysis of experimental information based on the simulation modelling and data mining methods. Data analysis includes partitioning the fluorescence decay curves into clusters according to the degree of likeness to some measure of similarity, finding the median cluster members (medoids), applying the data reduction method and visualizing the experimental data in a two-dimensional space. Analysis of the decay curves is carried out by the analytical or simulation models of optical processes occurring in molecular systems. The visualization of data clusters in the original and transformed time spaces is done with the aim of user interaction. A functional scheme of the platform is proposed, the choice of software for ensuring high computing performance is substantiated, a web application of the platform is implemented (https://dsa-cm.shinyapps.io/FluorSimStudio), and the results of a comparative analysis of the simulation algorithms are presented. The performance of the computational platform was confirmed by examples of the analysis of data sets representing systems of free fluoro-phores and in the presence of the Forster electronic excitation energy transfer process. The computational platform is an open system and allows permanent addition of complex analysis models, taking into account the development of new algorithms for modelling the energy transfer processes in molecular systems, studied with the use of time-resolved fluorescence spectroscopy systems.

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