Computer-generated pulse sequences for 1H-15N and 1Hα-13Cα separated local-field experiments

The exposome paradigm to predict environmental health in terms of systemic homeostasis and resource balance based on NMR data science

“…240 By parallelising code to run on graphics processing units (GPUs), ML and simulation may be accelerated, opening new frontiers in NMR data science. GPU computing has been applied to Monte Carlo simulation, 241,242 prediction of NMR chemical shis, 243,244 calculating the diffusion tensor for exible molecules, deep learning for metabolomics, 245 de novo pulse sequence design in solid-state NMR, 246 reconstruction of non-uniformly sampled NMR spectra 230,231 and denoising. 235,247 GPU computing is readily available through a workstation-class machine or cloud computing services (e.g., Amazon Web Service, Google Cloud Platform, Microso Azure).…”