Predict 1D NMR Spectra

• Calculate NMR chemical shifts and scalar coupling constants for ¹H, ¹³C, ¹⁵N, ¹⁹F, and ³¹P nuclei from structure
• Predict fully decoupled ¹H NMR (Pure Shift) spectra and/or consider second-order coupling effects

Predict 2D NMR Spectra

• ¹H–¹H COSY (²J–³J and long-range)
• ¹H–¹³C HSQC, HSQC–DEPT, HMQC, HMBC, HSQC–TOCSY
  • Predict multiplicity edited 2D spectra
• ¹H–¹⁵N HMBC (direct and long-range)
• ¹³C–¹³C COSY/HSQC–TOCSY (²J–³Jand long-range)
• ¹³C–¹³C COSY (INADEQUATE) (direct and long-range)
• ¹H–¹H JRES (²J–³J and long range)
• ¹H–¹³C JRES (²J–³J and long range)

• Predict solvent-specific ¹H and ¹³C NMR spectra
• Select relative component concentrations, frequency range, line widths, etc.
• Consider stereochemistry in the predictions
• Auto-recognition of tautomeric forms

• Transpose spectrum to simulate NMR experiments with direct or indirect detection
• Create tables of predicted chemical shifts and coupling constants
• Display predicted spectra as intensity or contour plots

• Improve prediction accuracy by adding experimental chemical shifts to the prediction database

• Comprehensive spectral databases* that include:
  • > 2.5 million ¹H chemical shifts
  • > 3.5 million ¹³C chemical shifts
  • > 350 thousand ¹H and ¹³C containing structures
  • > 70 thousand ¹⁵N, ¹⁹F, and/or ³¹P containing structures
  • > 115 thousand chemical shifts from ¹⁵N, ¹⁹F, and/or ³¹P containing compounds

*Databases sold separately

• Perform manual and/or automatic NMR data processing: Fourier transformation, calibration, peak picking, integration, multiplet analysis, etc.
• Accelerate spectral analysis and interpretation:
  • Attach chemical structures to a spectrum for real-time visual feedback on peak/atom assignments
  • Easily evaluate spectrum/structure consistency using quantitative NMR Match Factor values
• Use powerful search options (i.e., structure, sub-structure, solvent, literature reference, and more) in spectral libraries for fast and efficient compound identification

• Print reports directly from the database record
• Create custom report templates
• Export to Microsoft Office documents (Word, PowerPoint), and Adobe PDF files

Handle all other major analytical data in the same software interface:

• Import and process data from MS, chromatography, optical techniques, and more.
  Review the list of supported formats
• Analyze data:
  • MS: Interpret spectra, confirm molecular formulas, and screen spectral libraries for unknowns
  • Chromatography: Smooth, correct baseline, peak pick, integrate
  • Optical techniques: Correct baselines, pick peaks, and smooth
• Automate routine data processing workflows