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Mass Spectrometry Software from SIS

Scientific Instrument Services offers some of the most popular titles of mass spec and scientific software, from NIST and Wiley mass spectral libraries to identify your unknown spectra, to the SIMION® software for simulating mass spectrometers and particle optics, to other utilities for converting GC/MS data.

NIST and Wiley Libraries of MS, MS/MS, GC, and Structural Data

Our complete line of NIST and Wiley libraries of MS, MS/MS, GC/RI, and structural data help in identification of unknown compounds, using library searching.

The NIST and Wiley databases both utilize the same search software, whether that be the NIST MS Search, NIST AMDIS, or your proprietary MS data system. See the NIST 14 page for more details. Also available is SmileMS, for LS MS/MS datasets matching against multiple MS/MS libraries.

Electrostatics/charged-particle optics simulation: SIMION 8.1, CPO

SIMION 3D version 8.1 is industry standard Windows-based ion optics simulation program for testing and design of mass spectrometers and other ion optics lens system. Instrument designers use it to design new instruments and to maximize the sensitivity of the instruments. Use this powerful software to study ion source and detector optics in time-of-flight, quadrupole, ion trap and magnetic sector mass spectrometers in order to discover improvements that can be made to your instruments as well as to develop new instrument designs.

CPO - Charged Particle Optics is a software application that calculates electrostatic/magnetic fields and the trajectories of charged particles through those fields, a bit like SIMION. However, CPO differs fundamentally in its more powerful and accurate methods of calculation (Boundary Element Method--BEM), and it offers well-tested space-charge, cathode emission, and other advanced features. Advanced electrostatics software for space-charge, cathodes, and high accuracy using Boundary Element Method (BEM).

Mass Spectra Calculator

Mass Spec Calculator™ PRO is an all-in-one mass spec utility. Works with mass spectra and structures. Analyze elemental composition, molecular weight, fragmentation, and isotope ratios. (more information)

GC/MS file conversion: GC/GCMS File Translator, MASSTransit

GC and GCMS File TranslatorTM imports/exports GC and GC/MS files between different formats. Includes batch processing and can extract up to 30 selected ion traces or m/z ranges simultaneously. (more information...)

Also still available is MASSTransit (legacy product) handling data interchange between many GC/MS instruments, such as Shimadzu .qgd and library formats, which are not supported by the above software. (more information...)

  • Spectral Libraries →
    NIST 14 (Complete Version)NIST 14
    (Complete Version)
    Identify your EI and MS/MS mass spectra with NIST 14, the world's most trusted library of mass spectra and search software. Compatible with most MS data systems, including Agilent and Thermo. Upgrade from any previous version. Buy, upgrade, or call SIS tech support.
  • NIST 14 (GC only)NIST 14
    (GC only)
    A library of 82,337 chemical compounds analyzed by gas chromatography, including 385,872 GC method and retention index citations from literature.
  • NIST 14 (MS/MS only)NIST 14
    (MS/MS only)
    A library of 193,164 MS/MS spectra of 41,475 ions, obtained from ion trap, collision cell, and HCD (orbitrap) instruments. This is a subset of the full NIST 14 MS library, containing only the MS/MS data and search software.
  • Wiley MS LibrariesWiley MS Libraries
    The complete line of Wiley Registry 10th and Wiley Specialty Mass Spectral Libraries. The world's largest MS library.
  • Particle Optics →
    SIMION 8.1SIMION 8.1
    A software package primarily used to calculate electric fields and the trajectories of charged particles in those fields when given a configuration of electrodes with voltages and particle initial conditions, including optional RF (quasistatic), magnetic field, and collisional effects.
  • CPOCPO
    CPO is a general purpose particle optics simulation package, somewhat like SIMION, but based on the Boundary Element Method (BEM) of field calculation, supporting space-charge cathode emissions and field emitters.
  • Spectral Evaluation →
    MS Calc ProMS Calc Pro
    Mass spectrometer software tools for sale from SIS. Five products listed.
  • Data Conversion →
    GC/MS File ConverterGC/MS File Converter
    Translates between popular MS and GC/MS file formats.
  • MASSTransitMASSTransit
    Convert and read GC/MS data files and MS library files.
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