ACD/Structure Elucidator

1D NMR List of Processing Features

• Import a wide variety of NMR data formats.
• Import vendor-specific files:
  • Identify relevant files and folders from different vendors with ease.
• JCAMP export of structure, spectra, and tables of assignment and peaks.
• Preview a spectrum before opening a file.
• Full audit trail feature (History) tracks every applied processing command.
• Macro capabilities including templates and macro organizer for completely automated data processing.
• Multiple window display: tile, replace, or overlay mode.
• Synchronize the axes in a multiple window display.
• Flexible zooming options.
• Zero filling, weighting functions, FID shift, and Fourier transform.
• Interactive apodization so that you get immediate feedback for changing the windowing parameters.
• Calculation of Power and Magnitude spectra.
• Automated and manual phase correction.
• Macro for phasing a spectrum by a reference spectrum (PhasebyFile).
• Automated and manual baseline correction over the whole spectrum or region of interest.
• Automated and manual peak picking.
• Automated and manual spectrum integration.
• Automated and manual referencing
  • 'Automated' includes TMS and solvent peak(s) detection in ¹H and ¹³C spectra.
  • 'Manual' includes a list of references and solvents for ¹H, ¹³C, ¹⁹F, ³¹P spectra referencing; the list can be extended with custom references for all nuclei.
• Construction of a table of multiplets and coupling constants.
• Solvent suppression (filtering in the time or frequency domain).
• Various tools for editing spectral data.
• Addition or subtraction of two spectra.
• Ability to attach a chemical structure(s) to a spectrum.
• Mouse-click assignment of single peaks, multiplets, and spectral regions to atoms in a structure(s).
• Text annotation of peak(s) or region(s) of interest in a spectrum.
• Quantitative analysis for series of spectra (Quanalyst) with results graphed.
• Put impurities signals and artifacts into Dark Regions to be ignored during all analyses.
• Standard and Intelligent bucketing procedures for metabonomics applications.
• Fit peaks by a number of analytical functions.
• Calculate the Signal-to-Noise ratio for any peak.
• Store processed spectra along with complete analysis information (structure(s), table of peaks, table of assignments, table of annotations, table of multiplets, coupling constants, and audit trail) in the .ESP file.
• Preparation of high quality reports including spectra, structures, annotations, and tables using full integration with ACD/ChemSketch.