A new iterative least-squares method for the extraction of NMR parameters from nonideal powder patterns

Journal Article (Journal Article)

A new approach to fitting powder patterns via nonlinear least-squares analysis is described. This fitting method is designed to be particularly sensitive to the frequencies of important features and insensitive to discrepancies in intensity between calculated and observed spectra. A description of an optimized powder pattern calculation routine is given with a discussion of the calculation of chemical-shift, dipole-coupled chemical-shift, and nonaxially symmetric quadrupolar powder spectra. Examples of fits of chemical-shift and dipole-coupled chemical-shift powder patterns are shown. The potential applications and limitations of the technique are discussed. © 1988.

Full Text

Duke Authors

Cited Authors

  • Oas, TG; Drobny, GP; Dahlquistt, FW

Published Date

  • January 1, 1988

Published In

Volume / Issue

  • 78 / 3

Start / End Page

  • 408 - 424

International Standard Serial Number (ISSN)

  • 0022-2364

Digital Object Identifier (DOI)

  • 10.1016/0022-2364(88)90129-1

Citation Source

  • Scopus