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Total lineshape analysis of high-resolution NMR spectra by simulated annealingстатья
Информация о цитировании статьи получена из
Web of Science
Статья опубликована в журнале из списка Web of Science и/или Scopus
Дата последнего поиска статьи во внешних источниках: 12 июля 2017 г.
- Авторы: Chertkov V.A., Cheshkov D.A., Sinitsyn D.O.
- Журнал: eMagRes
- Том: 6
- Номер: 3
- Год издания: 2017
- Первая страница: 359
- Последняя страница: 368
- DOI: 10.1002/9780470034590.emrstm1543
- Аннотация: Features and advantages of a novel method for a total lineshape analysis of high-resolution NMR spectra are presented and discussed. Convergence is a very serious problem when decrypting complicated multiplet structure of high-resolution NMR spectra with irregularly shaped surfaces of residual Δ2-functionals. Common approaches had frequently returned solutions for local minima rather than for global ones. A global optimization by simulated annealing has been applied that allowed to overcome the main trouble with them. The algorithm has been verified for the four-spin test systems ABCD, and has been successfully used for analysis of experimental NMR spectra of proline. This method finds the whole set of solutions in the given range of NMR parameters, and grades them according to R-factor. A statistical F-test can be used for assessment of the reliability factor, making the right decision for solutions with the best R-factors. The new approach does not require the preliminary expert setup of initial parameters, which allows the analysis of complicated high resolution NMR multiplets in an almost automatic mode. KEYWORDS Simulated annealing; total line-shape analysis; spin-spin coupling constants; proline
- Добавил в систему: Чертков Вячеслав Алексеевич
Прикрепленные файлы
| № | Имя | Описание | Имя файла | Размер | Добавлен |
|---|---|---|---|---|---|
| 1. | Полный текст | Full text | Annealing_emrstm1543.pdf | 1,4 МБ | 24 февраля 2017 [vchertkov] |