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Overview
The Automated Spectral Analysis
ignore valuable spectral information. By using this novel mathematical approach, NMRanalyst often excels compared to even an experienced spectroscopist in the sensitivity, reliability,
accuracy, and speed of the data analysis.
The software supports the analysis of the following and equivalent spectrum types:
• Adequate sensitivity DoublE-QUAnTum spEctroscopy (ADEQUATE),
• Double-Quantum Filtered COrrelation SpectroscopY (DQF-COSY),
• HETeronuclear CORrelation (HETCOR),
• Heteronuclear Multi-Bond Connectivity (HMBC),
• Heteronuclear Single Quantum Coherence (HSQC, HMQC),
• Incredible Natural Abundance DoublE-QUAntum Transfer Experiment (INADEQUATE),
• Nuclear Overhauser Effect SpectroscopY (NOESY),
• Rotating frame Overhauser Effect SpectroscopY (ROESY),
• TOtal Correlation SpectroscopY (TOCSY), and
• 3D spectra.
1.1
The Automated Spectral Analysis
The first application of NMRanalyst was
for 2D INADEQUATE spectra. The schematic explains this application for a >CHCH2-CH3 molecular fragment. Its 1D proton decoupled 13C spectrum is shown at
the back of the schematic. In the 2D specF1 trum, a pair of bonded carbons (e.g., CHCH2) gives rise to a pair of anti-phase
doublets, centered at the chemical shifts
of the two carbons (vA and vB), and split
approximately by the carbon-carbon coupling constant (J). Each of these AB spec-
January 11, 2010
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