Spectra-PRO Module

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

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.

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.

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.