基于开放机器学习工具箱的纳米金刚石尺寸分布与杂质浓度从拉曼光谱快速确定

presented for nanodiamond Raman spectra calculation and fitting. The developed theoretical approach allows accounting for arbitrary nanoparticle size-distribution and the microscopic line broadening mechanisms for the optical phonons. The two tools for solving the inverse problem of the nanodiamond properties reconstruction using a known Raman spectrum are provided. The first one utilizes a dense neural network trained on a vast array of synthetic Raman spectra. The second approach is based on the stochastic Metropolis algorithm, which updates the ensemble parameters by small quantities, tending to the state with minimal error. Both methods are available thanks to the computationally instant elasticity theory-like model for optical phonon modes in diamond nanocrystals that accurately reproduces the results of the atomistic approaches. Using experimental Raman spectra for nanodiamonds prepared by various techniques, we tested our tools and observed a faithful agreement with the data as well as between the two methods. The open and documented software is accessible online (nanoraman.pythonanywhere.com) and as a Python module (github.com/KoniakhinSV/Nanoparticle_Raman).