AI Article Synopsis
- The study investigated the temperature-dependent δ values of HOD signals in NMR samples and aimed to improve routine H/C NMR spectra analysis in aqueous solvents with TMS as an external reference.
- The researchers recommend adjusting the bulk magnetic susceptibility (BMS) correction for δ data by +0.05 ppm to a total of +0.73 ppm, validated by NMR experiments at 25°C.
- The paper also critically discusses the methods for measuring magnetic susceptibility for different solvents and the impact of NMR cell geometry on results.
Article Abstract
This study aimed to obtain the title spectra and verify the temperature dependence of δ of the HOD signal from DO of the NMR sample. However, the analysis of the collected δ data, extended by the results of other closely related measurements reported in the literature, provided important guidelines for performing routine H/C NMR spectra in aqueous solvents externally referenced to neat liquid TMS contained in a coaxial capillary. Therefore, it is recommended that the previously proposed correction of δ data thus determined, which is mainly due to the difference in volume magnetic susceptibility χ between the sample and the external standard used, usually called the bulk magnetic susceptibility (BMS) correction, has been increased by +0.05 ppm (7%). The new value of this correction, +0.73 ppm, based on NMR experiments carried out at a standard temperature of 25°C, was confirmed in a classical approach using critically reviewed χ, χ, and ρ data for TMS, DO, and HO. The BMS correction for HO solutions is +0.75 ppm. Important issues concerning magnetic susceptibility measurements for DO and HO, coaxial bulb-ended inserts, and the geometry of two-tube NMR cells (shape factor α) are also critically discussed here, partly from a historical perspective.
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