# Rapid Assignment of Chemical Shifts From Crystal Structures in Solid‐State NMR

## TL;DR

This paper introduces a faster way to assign chemical shifts in solid-state NMR using crystal structures and Bayesian methods.

## Contribution

A novel fast 3D structure validation method for Bayesian probabilistic chemical shift assignment is proposed.

## Key findings

- Improved confidence in 1H and 13C assignments for cocaine and Atuliflapon structures.
- The method was successfully applied to Lorlatinib with Z′ = 2.
- Using crystal structures reduces the need for complex NMR experiments.

## Abstract

Chemical shift assignment in solid‐state nuclear magnetic resonance (NMR) is a challenging process that usually relies on a set of 1D and 2D experiments to determine the assignment by establishing connectivities along the covalent backbone. A Bayesian probabilistic assignment method was recently introduced based on a fragment analysis using a database of chemical shifts. Here, we propose a fast 3D structure validation method that utilizes predictions from a crystal structure as a starting point for Bayesian probabilistic chemical shift assignment. We demonstrate the approach with improved confidence in the 1H and 13C assignments for the structures of cocaine and Atuliflapon, and finally Lorlatinib which has Z′ = 2.

Chemical shift assignment in solids is a long and tedious process that relies on complex 1D and 2D NMR experiments. With prior knowledge of the 3D structure, this process can be significantly sped up by a Bayesian probabilistic assignment approach based on predicted chemical shifts.