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EASY ROESY: Reliable Cross‐Peak Integration in Adiabatic Symmetrized ROESY
Author(s) -
Thiele Christina M.,
Petzold Katja,
Schleucher Jürgen
Publication year - 2009
Publication title -
chemistry – a european journal
Language(s) - English
Resource type - Journals
SCImago Journal Rank - 1.687
H-Index - 242
eISSN - 1521-3765
pISSN - 0947-6539
DOI - 10.1002/chem.200802027
Subject(s) - intramolecular force , chemistry , adiabatic process , offset (computer science) , stereochemistry , physics , quantum mechanics , computer science , programming language
Estimates of intramolecular distances are essential for structure determination (see figure). For medium‐sized molecules, ROESY NMR spectroscopy is the method of choice for obtaining distances. However, the integration of ROESY cross‐peaks is problematic, owing to the offset dependence of the integrals and/or TOCSY artefacts. We here present EASY ROESY ( E fficient A diabatic SY mmetrized ROESY), which yields reliable intramolecular distances without a sample‐specific setup.