2H NMR lineshape analysis using automated fitting procedures based on local and quasi-global optimization techniques
✍ Scribed by Abil E. Aliev; Kenneth D. M. Harris
- Book ID
- 101251706
- Publisher
- John Wiley and Sons
- Year
- 1998
- Tongue
- English
- Weight
- 335 KB
- Volume
- 36
- Category
- Article
- ISSN
- 0749-1581
No coin nor oath required. For personal study only.
✦ Synopsis
A new approach is presented for the analysis of wideline 2H NMR lineshapes, based on automated Ðtting of simulated spectra to experimental spectra using either "downhill simplexÏ or simulated annealing algorithms. This approach provides an objective assessment of the level of agreement between experimental and simulated 2H NMR spectra, and removes much of the subjectivity that is characteristic of the traditional approach involving trial-and-error variation of the parameters used in the simulation, followed by visual comparison between experimental and simulated 2H NMR spectra to assess the quality of Ðt. Applications of our new approach are reported for the analysis of (i) static 2H NMR powder patterns, (ii) the temperature dependence of 2H NMR powder patterns in the intermediate motion regime (including the case of Ðtting experimental spectra with poor signal-to-noise ratio) and (iii) the dependence of quadrupole echo 2H NMR spectra on the echo delay. Quantitative details relating to the dynamic properties of in its pure crystalline phase and in the thiourea-d 4 inclusion compound are presented, in addition to the motion of the guest molecules chlorocyclohexaneÈthiourea-d 4 in the inclusion compound and the phosphate benzenetricarbonylchromium-d 6 Èthiourea pyrazine-d 4 Èa-zirconium intercalation material.