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Automated detection of problem restraints in NMR data sets using the FINGAR genetic algorithm method

D A Pearlman1

  • 1Vertex Pharmaceuticals Inc., 130 Waverly Street, Cambridge, MA, 02139-4242, U.S.A..

Journal of Biomolecular NMR
|August 12, 2010
PubMed

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IR Frequency Region: Fingerprint Region01:03

IR Frequency Region: Fingerprint Region

IR spectra are divided into two main regions: the diagnostic region and the fingerprint region. The diagnostic region of the spectrum lies above 1500 cm−1. The absorptions resulting from single-bond vibrations of the N–H, C–H, and O–H stretch at higher wavenumbers and appear on the left side of the spectrum. The stretching absorptions of the C≡C and C≡N occur between 2100–2300 cm−1. In contrast, those arising from stretching absorptions of the C=O, C=N, and C=C occur between 1600–1850 cm−1.
The...