Numerical model for predicting experimental effects in enantioselective Raman spectroscopy

Abstract

Chiroptical methods facilitating enantioselective quantitative measurements with good temporal and spatial resolution are highly desirable for process monitoring, e.g., during the production of pharmaceuticals. The recently proposed enantioselective Raman (esR) spectroscopy has a great potential in this respect. The a priori knowledge of how the settings of the experimental parameters will affect the measurement is crucial to avoid systematic errors and to build an optimized setup. This work presents a ray tracing-based model for the simulation of light scattering experiments and uses it to investigate the effects of experimental parameters in esR spectroscopy. The main advancement to the previous work is that the model is implemented in 3D and takes a large variety of effects into account. The laser beam is considered as a Gaussian beam. The light scattered from the different volume elements illuminated by the laser is traced through the optical components of the signal collection system. The results indicate that the enantioselective characteristics of the method that were proposed for 1D are still valid in a 3D geometry. The contrast and sharpness in the polarization-resolved intensity distributions are moderately reduced compared to the idealized case. This is very promising for the practical application of the esR technique. The results confirm that it can be applied for a broad range of settings and substances.