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Spectroscopy

General

Commercial Software

  • Sadtler Suite: Structure Drawing, Spectral Analysis, simple 3D, ...
  • SLIMS: a web-based all-in-one Spectral Laboratory Information Management System
  • SpecManager SQL : Spectral databasing within client-server architecture
  • Spectral Atlas: very large spectral database
  • Structure Elucidator:determine an unknown chemical structure from your 13C NMR spectrum, MS, IR and elemental formula

    • Shareware/Freeware

  • JCAMP-DX: viewer for IR, NMR, UV/Vis, GC and MS files
  • SpecViewer: Import and display the major data formats (Galactic SPC, JCAMP-DX, ASCII) and ACD/ESP files

    • NMR

    Commercial Software

  • 2D-NMR Predictor : predicts 2D NMR spectra
  • CNMR: predicts CNMR spectra (DB Add-on)
  • CombiNMR: simulation of NMR and data processing
  • FNMR: predicts FNMR spectra (DB Add-on)
  • gNMR: very powerful simulation of NMR (different nuclei) and also NMR data processing
  • HNMR: predicts HNMR spectra (DB Add-on)
  • NUTS: very powerful processing of NMR with many import filters for data formats
  • PNMR: predicts PNMR spectra (DB Add-on)
  • SLIMS: all-in-one Spectral Laboratory Information Management System
  • Spec Manager: 2D-NMR Module: processes 2D NMR spectra
  • Spec Manager: NMR Module: processes NMR spectra
  • Structure Elucidator : determine an unknown chemical structure from your 13C NMR spectrum

    • Shareware/Freeware

  • APT: simulates the attached proton test in carbon-13 NMR
  • MestRe-C: free NMR processing software for Windows
  • VTNMR: simulates an NMR machine
  • VNMR2JCAMP: converts Varian NMR datafiles format to JCAMP v.5.0 file format

    • IR

    Commercial Software

  • gNMR: very powerful simulation of NMR (different nuclei) and also NMR data processing
  • Sadtler Suite: Structure Drawing, Spectral Analysis, simple 3D, ...
  • Spec Manager: UV-IR module: structure drawing, processing (with many import filters) and databasing including structure and substructure searching.

    • Shareware/Freeware

  • IRReader: offline processing of FTIR

    • MS

    Commercial Software

  • Mass Spec Calculator : calculates mass spectra
  • Mass Spec Calculator Pro: calculates mass spectra
  • Mass Spec Calculator Pro: calculates mass spectra
  • SIOMS: Smart Interpretation of Organic Mass Spectra
  • SpecManager: MS module: structure drawing, processing (MS, LC-MS, GC-MS) and databasing. Integrated with NIST 98 DB for structure searching

    • Shareware/Freeware

    XPS

    Commercial Software

    Shareware/Freeware

  • XPSPEAK v.2.0: Peak fitting program for XPS spectra


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