Mrsimulator: A Python Package for Fast Solid-State NMR Spectral Simulation

Matthew D. Giammar – @Matth__3w

Mrsimulator is a new Python package for simulating NMR spectra integrable with other data science libraries. Comment if you have any questions!#GlobalnmrTC2022
PI: @pjgrandinetti

Documentation: https://t.co/X0pgKVtRC3
GitHub: https://t.co/pVKmCYg34m pic.twitter.com/03mJvnWKVl

— Matthew (@Matth__3w) August 3, 2022

Mrsimulator is an open-source and free Python package for fast computation and analysis of NMR spectra compatible with other modern packages like Scikit-learn, Keras, and nmrglue. Mrsimulator offers least-squares fitting of 1D and 2D spectra out-of-the-box and can run in Jupyter Notebooks. Documentation: https://mrsimulator.readthedocs.io/en/latest/