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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...)

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  • Digivac Bench Top Vacuum Gauge Plot SoftwareDigivac Bench Top Vacuum Gauge Plot Software $300
    The Digivac Plot software gives you a virtual Digivac Instrument reading on your PC
  • HPP7: PC Software for the Control of the HP 5973 direct probeHPP7: PC Software for the Control of the HP 5973 direct probe
    PC window for data entry and system monitoring for the HP 5973 probe
  • SIS Thermal Desorption Control Software (TD5/AutoDesorb)SIS Thermal Desorption Control Software (TD5/AutoDesorb)
    SIS Thermal Desorption Control Software (TD5/AutoDesorb) Automated Short Path Thermal Desorption System Integration with Agilent (HP) ChemStation/MassHunter The SIS Short Path Thermal Desorption systems (models TD-5 and AutoDesorb) are fully integrated with the Agilent ChemStation software (Figure 1). The thermal desorption (TD) windows are loaded when the ChemStation software is started. The entire GC or GC/MS process as well as the desorption process is started from the ChemStation windows. Th
  • Wiley Registry of Tandem Mass Spectral Data, MS for IDWiley Registry of Tandem Mass Spectral Data, MS for ID $2500
    Wiley Registry of Tandem Mass Spectral Data, MSforID High Resolution LC-MS/MS Library - July 2011 The Wiley Registry® of Tandem Mass Spectral Data: MS for ID contains 10,000 positive and negative mode spectra of over 1200 compounds of interest for forensics, toxicology, and pathology. Areas covered include: Illicit drugs Pharmaceutical compounds Pesticides Other small bioorganic molecules Each compound has been carefully measured by the Oberacher team at Institute of Legal Medicine, Innsbruc
  • Wiley: Androgens, Estrogens, and other SteroidsWiley: Androgens, Estrogens, and other Steroids
    Wiley Library Mass Spectra of Androgens, Estrogens, and other Steroids 2008 by Hugh L. J. Makin Steroids are of considerable therapeutic importance but are increasingly being abused for performance enhancement. This newly expended collection contains 3722 mass spectra and chemical structurs of androgens and estrogens and their trimethylsilyl-, O-methoxyoxime- and acetal derivatives. Most spectra have been obtained on the same mass spectrometer under identical conditions. The data records include
  • Wiley: FAMEs Fatty Acid Methyl EstersWiley: FAMEs Fatty Acid Methyl Esters $2500
    Wiley FAMEs Fatty Acid Methyl Esters: Mass Spectral Database Fatty acids are important compounds in food analysis since they are sample-specific. They can be used as markers or their profile can be used as a fingerprint (e.g., bacteria fatty acids) or to reveal fraud (e.g., seed oil added to olive oil). In GC, fatty acids are analyzed after derivatization to methyl esters (FAMEs). FAME is a library of 240 spectra and structures of fatty acid methyl esters, including their Linear Retention Index
  • Wiley: Flavors and Fragrances of Natural and Synthetic Compounds (FFNSC) Mass Spectral LibraryWiley: Flavors and Fragrances of Natural and Synthetic Compounds (FFNSC) Mass Spectral Library
    Wiley Library FFNSC 2.0 - Flavors and Fragrances of Natural and Synthetic Compounds - Mass Spectral Database (Nov 2011) by Prof Luigi Mondello A Powerful Tool for Advanced Component Identification in Complex Mixtures 2nd Edition Expanded by 64% Essential oils are mixtures consisting of monoterpene and sesquiterpene hydrocarbons, their oxygenated derivatives, and aliphatic oxygenated compounds. The difficulties that arise in the GC-MS peak identification of these complex samples is due to the fac
  • Wiley: Geochemicals, Petrochemicals and BiomarkerWiley: Geochemicals, Petrochemicals and Biomarker $2095
    Wiley Library Mass Spectra of Geochemicals, Petrochemicals and Biomarkers (SpecData) - 2003 by J. W. De Leeuw This high-quality database for the organic, geo-, and/or petrochemist features: 1,100 mass spectra of well-defined compounds Information including mass spectra, chemical structure, chemical name, molecular formula, molecular weight (nominal mass), base peak, reference, and measurement condition Chemical structures elucidated, if necessary, by a variety of techniques including NMR spectro
  • Wiley: MS Library of Drugs, Poisons, Pesticides, Pollutants and Their MetabolitesWiley: MS Library of Drugs, Poisons, Pesticides, Pollutants and Their Metabolites
    Wiley Library of Drugs, Poisons, Pesticides, Pollutants and Their Metabolites There are two versions of versions of this library: EI (GC/MS) spectral library (2011) LC-MSn spectral library (2014) EI (GC/MS) Mass Spectral and GC Data of Drugs, Poisons, Pesticides, Pollutants and Their Metabolites 2011 by Hans H. Maurer, Karl Pfleger, Armin A. Weber The world's most comprehensive reference for clinical and forensic toxicologists is keeping pace with recent developments in clinical and forensic tox
  • Wiley: Mass Spectra of Designer DrugsWiley: Mass Spectra of Designer Drugs
    Wiley Library Mass Spectra of Designer Drugs 2014 May 2014, by Peter Rösner Compounds classified as "Designer Drugs" have been synthesized for several decades. This is not a precise scientific term and should only be applied to those drugs that are synthesized from common chemicals and skillfully marketed under attractive, often exotic names. Because of many designer drugs are novel or designed to evade detection, they can be overlooked or difficult to detect or characterize. The last decad
  • Wiley: Organic CompoundsWiley: Organic Compounds $2000
    Wiley Library Mass Spectra of Organic Compounds (SpecData) - 2004 by Alexander Yarkov The collection contains 37,055 mass spectra of organic compounds. The data resulted from quality control in combinatorial synthesis and cover a wide range of structure classes. The compounds are applied for screening purposes in drug discovery. Each record contains: Spectrum Chemical structure Chemical name Molecular formula Molecular weight (Nominal mass) Base peak Reference Measurement condition Mass Spectra
  • Wiley: PesticidesWiley: Pesticides
    Wiley Libraries: Pesticides Mass Spectra of Pesticides 2009 by Rolf Kühnle, June 2009 A pesticide is any substance or mixture of substances intended for preventing, destroying, repelling, or mitigating any pest. Because most pesticides are designed to be toxic to their target pest and because any substance can be harmful if used improperly, pesticide use is strictly controlled. Environmental monitoring and reliable identification of pesticides in small amounts requires sophisticated analyti
  • Wiley: Physiologically Active SubstancesWiley: Physiologically Active Substances $4855
    Wiley Library Mass Spectra of Physiologically Active Substances: Including drugs, steroid hormones,and endocrine disruptors 2011 May 2011, by Maria Kristina Parr, Georg Opfermann, Wilhelm Schänzer, Hugh L. J. Makin Steroids are of considerable therapeutic importance and play a substantial role in endocrinology, a medicine branch dealing with disorder of the endocrine system, an integrated system of small organs that involve the release of extracellular signaling molecules known as hormones. On
  • SmileMS - Small Molecule Identification Software for Tandem Mass SpectrometrySmileMS - Small Molecule Identification Software for Tandem Mass Spectrometry $4995
    SmileMS - Small Molecule Identification Software for Tandem Mass Spectrometry Need more extensive and robust search algorithms designed for processing your LS/MS/MS datasets? SmileMS povides is the answer. SmileMS (Small Molecule Identification and Library Exploration using LC-MS/MS) provides unique software for rapid screening of large sets of molecules. It provides a robust, reliable, easy-to-use and MS vendor-independent solution. LC-MS/MS combined with spectral library searching is a powerfu
  • CPO - Charged Particle Optics Software (Catalog A69)CPO - Charged Particle Optics Software (Catalog A69)
  • SIMION™ Version 8.1 (Catalog A70)SIMION™ Version 8.1 (Catalog A70)
  • SIMION™ Version 8.1 (Catalog A71)SIMION™ Version 8.1 (Catalog A71)
  • NIST Mass Spectral Library & Software (Catalog A72)NIST Mass Spectral Library & Software (Catalog A72)
  • NIST Mass Spectral Library & Software (Catalog A73)NIST Mass Spectral Library & Software (Catalog A73)
  • Wiley Mass Spectral Libraries (Catalog A74)Wiley Mass Spectral Libraries (Catalog A74)
  • Wiley Mass Spectral Libraries (Catalog A75)Wiley Mass Spectral Libraries (Catalog A75)
  • Wiley Mass Spectral Libraries (Catalog A76)Wiley Mass Spectral Libraries (Catalog A76)
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