28/09/2026
⚛️ How comparable are solid-state NMR data when they come from different laboratories, instruments, magnetic fields, or measurement routines? For chemical shift databases and collaborative studies, this is a practical question with major consequences.
Researchers from IOCB Prague and international collaborators have now evaluated the reproducibility of solid-state ¹³C NMR chemical shifts across five instruments with magnetic fields ranging from 300 to 1000 MHz. The study was carried out by Erika Bartůňková, Jan Blahut, Renée Siegel, Dinu Iuga, Jürgen Senker, Marta K. Dudek, and Martin Dračínský.
Using reference compounds from the pan-European BEST-CSP research program, the teams measured ¹³C isotropic shifts under real-world conditions, with laboratories applying their standard CP-MAS procedures and referencing methods standardized through an internal DSS reference.
The agreement was excellent. Chemical shift variations were typically within 0.2 ppm, with the largest observed discrepancy reaching 0.3 ppm. Statistical analysis showed no significant systematic dependence on magnetic field strength or MAS rate, meaning that results from 300 MHz and 1000 MHz instruments were virtually identical when consistently referenced.
The study also detected a polymorphic transformation in one case, highlighting the importance of structural verification in multi-laboratory work. Overall, the results support the reliability of aggregated solid-state NMR chemical shift datasets and provide confidence for collaborative studies combining measurements from different instruments and laboratories.
Read the paper: Bartůňková, E.; Blahut, J.; Siegel, R.; Iuga, D.; Senker, J.; Dudek, M. K.; Dračínský, M. ¹³C Solid-State NMR Chemical Shift Reproducibility across Spectrometers. Solid State Nuclear Magnetic Resonance 2026, 145, 102123. DOI: 10.1016/j.ssnmr.2026.102123
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