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 modeling and data mining methods. Data analysis includes partitioning the fluorescence decay curves into clusters according to the degree of likeness in 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 fluorophores and in the presence of the Förster 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 modeling the energy transfer processes in molecular systems, studied with the use of time-resolved fluorescence spectroscopy systems.

在此，开发了用于处理分子系统中荧光衰减曲线的计算平台 FluorSimStudio，该平台实现了基于模拟建模和数据挖掘方法的实验信息复杂分析的概念。数据分析包括根据某些相似性度量的相似程度将荧光衰减曲线划分成簇，找到中值簇成员（medoids），应用数据简化方法和在二维空间中可视化实验数据。衰减曲线的分析是通过分子系统中发生的光学过程的分析或模拟模型进行的。原始和转换后的时间空间中的数据簇的可视化是为了用户交互而完成的。提出了平台的功能方案，对确保高计算性能的软件选择进行了证实，实现了该平台的网络应用程序（https://dsa-cm.shinyapps.io/FluorSimStudio），并给出了模拟算法的比较分析结果。计算平台的性能通过代表自由荧光团系统的数据集分析和 Förster 电子激发能量转移过程的分析示例得到证实。计算平台是一个开放系统，允许永久添加复杂的分析模型，同时考虑到用于模拟分子系统中能量转移过程的新算法的开发，使用时间分辨荧光光谱系统进行研究。