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Spectra-PRO Module

Spectra Processing Module includes NMR, IR, and MASS spectra processing.

Spectra-PRO Module
NMR-spectra processing includes:
  1. Element properties - list of nuclei magnetic properties.
  2. Spectrum calculation - predict NMR peak table spectrum using teached database.
  3. Check database content - compare database spectra with predicted ones.
  4. Standard recalculation - recalculate spectrum to another standard.
  5. HNMR processing and assignment - loads instrumental FID, processes FT, Phase correction, Integral calculation.
  6. Prediction 1H, 13C and 31P chemical shift.
  7. Databases of 4,000 13C and 4,000 31P assigned spectra.

IR-spectra processing includes:
  1. Spectrum processing- loads instrumental spectrum, performs base line correction, spectrum normalization, spectra subtraction.
  2. Peaktable generation - calculates peak table from spectral curve.
  3. Spectrum edit - edits spectrum by points.
  4. Contour decomposition - decomposes spectral curve into Lorentz/Gauss contours.

MASS-spectra processing includes:
  1. JCAMP(Wiley)->JCAMP-Link - execute files transformation.
  2. Import Instrumental files - loads instrumental Finnigan *.pic and Vector *.txt files.
  3. Intensities correction - correct spectrum intensities using calibration table.
  4. Export in text exchange format - saves spectrum in simple text file.
  5. Peak’s isotopic structure - calculates intensities of isotopic components of mass peak.
  6. Exact mass - calculate exact mass for given isotopic composition.
  7. Element properties - isotopes exact mass table.
  8. Composition of peak - proposes molecular formulas for given mass.
  9. Calculator - calculates in real time masses and isotopic distribution of selected fragment in structure. Saves assigned fragments in spectrum into teaching database.
  10. Assignment database - browser of trained database.
  11. Spectrum analysis - analyzes spectrum using trained database.