Systematic validation of time-resolved diffuse optical simulators via non-contact SPAD-based measurements

Objective: Time-domain diffuse optical imaging (DOI) requires accurate forward models for photon propagation in scattering media. However, existing simulators lack comprehensive experimental validation, especially for non-contact configurations with oblique illumination. This study rigorously evaluates three widely used open-source simulators, including MMC, NIRFASTer, and Toast++, using time-resolved experimental data. Approach: All simulations employed a unified mesh and point-source illumination. Virtual source correction was applied to FEM solvers for oblique incidence. A time-resolved DOI system with a 32 $\times$ 32 single-photon avalanche diode (SPAD) array acquired transmission-mode data from 16 standardized phantoms with varying absorption coefficient $μ_a$ and reduced scattering coefficient $μ_s'$. The simulation results were quantified across five metrics: spatial-domain (SD) precision, time-domain (TD) precision, oblique beam accuracy, computational speed, and mesh-density independence. Results: Among three simulators, MMC achieves superior accuracy in SD and TD metrics, and shows robustness across all optical properties. NIRFASTer and Toast++ demonstrate comparable overall performance. In general, MMC is optimal for accuracy-critical TD-DOI applications, while NIRFASTer and Toast++ suit scenarios prioritizing speed with sufficiently large $μ_s'$. Besides, virtual source correction is essential for non-contact FEM modeling, which reduced average errors by > 34% in large-angle scenarios. Significance: This work provides benchmarked guidelines for simulator selection during the development phase of next-generation TD-DOI systems. Our work represents the first study to systematically validate TD simulators against SPAD array-based data under clinically relevant non-contact conditions, bridging a critical gap in biomedical optical simulation standards.