- Predict spectra for structures, whole polymers, peptides, and mixtures
- Predict NMR spectra by drawing the chemical structure or importing it from a variety of formats (including SDFiles, molfiles, SMILES, InChI, etc.)
- Dual prediction algorithm—neural network and HOSE code algorithms
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