Researchers Combined NMR and PDF-Fit for Crystal Mapping
A new workflow determines crystal structures of poorly crystalline organic solids, overcoming limitations in traditional diffraction.
Updated on Oct. 6, 2026 in Chemistry
Researchers have developed a workflow that integrates Global-PDF-Fit with solid-state nuclear magnetic resonance (NMR) to resolve the structures of poorly crystalline and nanocrystalline organic solids. This approach addresses current limitations where conventional diffraction techniques fail to provide accurate structural data for such materials.
Why it matters
This methodology expands the ability of chemists to elucidate molecular structures that were previously too disorganized for traditional analysis. It improves the reliability of structural ranking by streamlining computational workflows for complex organic molecules.
The workflow uses restraints and intermolecular proximity constraints derived from 1D and 2D magic angle spinning NMR experiments to guide Global-PDF-Fit. This integration reduces computational time and improves structure ranking reliability compared to relying on diffraction data alone.
The players
Communications Chemistry
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The details
The approach utilizes magic angle spinning NMR — a technique that rotates a solid sample at high speeds to average out anisotropic interactions, resulting in high-resolution spectra. By incorporating these 1D and 2D proximity constraints into Global-PDF-Fit — an analytical method that models the probability of atom locations across the entire crystal — researchers can define structures for organic molecules that lack long-range order. This removes the reliance on large, perfect crystal lattices that are often impossible to grow for specific nanocrystalline solids.
Timeline
The findings were published in Communications Chemistry on October 6, 2026.
The Tech Race
This workflow bridges a long-standing gap between diffraction-based crystallography and NMR spectroscopy in molecular analysis. It represents a significant step in the race to characterize disordered organic materials that are critical to modern materials science.
This development primarily benefits researchers in material science and pharmaceutical development who require precise structural characterization of nanocrystalline samples. The workflow is currently available as a research-stage methodology, with no immediate commercial product integration announced.
The takeaway
The study demonstrates that integrating NMR constraints with PDF-Fit models is a viable path for characterizing small-scale crystals. Researchers can monitor upcoming citations of this method to see how it performs on more complex, multi-functional molecules in future chemical studies.
Further reading
Learn more about the latest innovations in Chemistry for molecular structural analysis.
More information
Read the complete Nature Communications Chemistry research article for full methodology details.
Source note: This article includes information reported by Nature.
