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Data for Assessing the detection limit of a minority solid-state form of a pharmaceutical by 1H double-quantum MAS NMR spectroscopy
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Maruyoshi, Keisuke, Iuga, Dinu, Watts, Abigail E., Hughes, Colan E., Harris, Kenneth D.M. and Brown, Steven P. (2017) Data for Assessing the detection limit of a minority solid-state form of a pharmaceutical by 1H double-quantum MAS NMR spectroscopy. [Dataset]
Microsoft Word (README file explains dataset contents)
Read me_data.docx Available under License Creative Commons Attribution 4.0. Download (21Kb) |
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Archive (ZIP) (Experimental data relating to figures 1 and 2)
JPharmSci.zip Available under License Creative Commons Attribution 4.0. Download (1642Kb) |
Official URL: https://wrap.warwick.ac.uk/90837/
Abstract
The lower detection limit for two distinct crystalline phases by 1H magic-angle spinning (MAS) solid-state NMR is investigated for a minority amount of cimetidine (anhydrous polymorph A) in a physical mixture with the anhydrous hydrochloride salt of cimetidine. Specifically, two-dimensional 1H double-quantum (DQ) MAS spectra of polymorph A and the anhydrous hydrochloride salt constitute fingerprints for the presence of each of these solid forms. For solid-state NMR data recorded at a 1H Larmor frequency of 850 MHz and a MAS frequency of 30 kHz on ~10 mg of sample, it is shown that, by following the pair of cross peaks at a 1H DQ frequency of 7.4 + 11.6 = 19.0 ppm that are unique to polymorph A, the level of detection for polymorph A in a physical mixture with the anhydrous hydrochloride salt is a concentration of 1% w/w.
Item Type: | Dataset | |||||||||||||||||||||
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Subjects: | Q Science > QD Chemistry R Medicine > RM Therapeutics. Pharmacology |
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Divisions: | Faculty of Science, Engineering and Medicine > Science > Chemistry Faculty of Science, Engineering and Medicine > Science > Physics |
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Type of Data: | NMR experimental data generated using Bruker Topspin software | |||||||||||||||||||||
Library of Congress Subject Headings (LCSH): | Drugs -- Testing, Nuclear magnetic resonance spectroscopy | |||||||||||||||||||||
Publisher: | University of Warwick, Department of Physics | |||||||||||||||||||||
Official Date: | 3 August 2017 | |||||||||||||||||||||
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Status: | Not Peer Reviewed | |||||||||||||||||||||
Description: | NMR experimental data set generated using Bruker TOPSPIN software, relating to figures 1 and 2. See README file for more information. |
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