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Chemical database managementSpectra managementChemical structure processor (editor)

NMR MS IR
Spectra management
 

ChemoSoft is equipped with
instruments for work with Nuclear Magnetic Resonance spectra (NMR 1H, 13C, and other),
infrared (IR) and mass spectra. There are a number of advantages for using ChemoSoft tools
in the management of spectra.

 

Structure, NMR, IR and mass spectra inside the same database!

  • One of the most important features of using the ChemoSoft system for the management of spectra is its warehousing feature, which allows for the storing and processing of spectral information together with structural data in the same database.
  • The property above also implies that you can store different kinds of spectra in the same database (NMR, IR, mass).
  • Various file formats are supported. Among them are FID files, JCAMP ones (*.dx;*.jdx;*.sp), Aspect 2000/3000 (*.250, *.300, *.500), *.lsr and *.plt files generated by NMR service programs for plotting NMR data on Hewlett-Packard printers - NMR file formats; Perkin-Elmer® (*.sp), JCAMP-DX (*.sp), JCAMP (*.dx), ASCII (*asc, *.txt) - IR file formats; JCAMP-DX (*.sp), Finningan® (*.pic), Finningan® Chromass (*.txt), Nicolett® (*.nic), ASCII (*asc, *.txt) - mass spectrum formats.
  • Peak or table representations of spectra are possible for certain file types.

Thus, the multiple integration cited above enables "all-in-one purchase" of ChemoSoft spectrum tools as a cost-effective investment.

All the functions above are described in appropriate subsections of the present section.

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