Mass Spectrometry Software from SIS

Scientific Instrument Services offers some of the most popular titles of mass spec and scientific software.

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.

NIST: NIST MS '11 (2011 Jun) is our flagship database recommended for most customers as a base library. It is a fully evaluated collection of 242,893 electron impact (EI) mass spectra, MS/MS spectra (~9,934 ion trap spectra and ~91,557 qtof/tandem-quad collision cell spectra), GC/RI data, and chemical structures/names. It is the product of an over three decade, comprehensive evaluation and expansion of the world's most widely used mass spectral reference library by a team of experienced mass spectrometrists in which each spectrum was examined for correctness. A versatile set of search software and other MS analysis software like AMDIS for GC/MS data deconvolution are included. (more information...) The NIST GC '11 (2011 Jun) and NIST MSMS '12 (2012 Jul) databases can also be purchased separately.
Wiley: A variety of Wiley libraries are also available. Our largest general purpose library is the Wiley Registry 10th (2013 Apr). Wiley recently introduced an MS/MS library, the Wiley Tandem MSMS (2011 Jul). Various other Wiley libraries exist that are dedicated to special classes of compounds: Wiley Drugs/Poisons/Pesticides/Pollutants (Maurer/Pfleger/Weber) (2011), Wiley Physiologically Active Substances (2011 May), Wiley Designer Drugs (2013 May), Wiley Pesticides (2009), Wiley Flavors/Fragrances FFNSC 2.0 (2011 Nov), Wiley Androgens/Estrogens/Steroids (2008), Wiley Pharmaceuticals/Agrochemicals (2006), Wiley Organic (2004), and Wiley Geochemicals/Petrochemicals/Biomarkers (2003) .

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 11 page for more details. Also available is SmileMS, for LS MS/MS datasets matching against multiple MS/MS libraries.

Electrostics/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 Translator^TM 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...)

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