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
of MS, MS/MS, GC/RI, and structural data
help in identification of unknown compounds, using library searching.
NIST MS '14 (Jul 2014)
is our flagship database recommended for most customers as a base library.
It is a fully evaluated collection of 276,248 electron impact (EI)
mass spectra, 234,284 MS/MS spectra (qTOF, HCD, and tandem quad),
387,463 GC methods with retention indices, 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.
The NIST GC '14
and NIST MSMS '14
databases can also be purchased separately.
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
Wiley Physiologically Active Substances (2011 May),
Wiley Designer Drugs (2014 May),
Wiley Pesticides (2009),
Wiley Flavors/Fragrances FFNSC 2.0 (2011 Nov),
Wiley Androgens/Estrogens/Steroids (2008),
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 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.
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).
GC/MS file conversion: GC/GCMS File Translator, MASSTransit
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
(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.