Mobile GC/MS
Mass Spectrometry
Databases &MSDS

Analytical links

with an emphasis on miniature mass spectrometers

  • Agilent Technologies (former Hewlett Packard) Chemical Analysis User Contributed Software:
    • Capillary Column Method Translator for Win95/ NT 2,9MB (mirror)
    • GC Pressure/Flow Calculator for Win95/ NT flow205.exe self-extracting file 0,7MB (mirror)
  • HighChem  Information Systems for MS
  • ACD/Labs Products with good freeware including ChemSketch
  • MASP - Predicting Mass Spectra of Combinatorial Libraries
  • Molecular Weight Calculator download and explanation from Matthew Monroe
  • MolMass is a java applet which calculates all possible molecule masses on the basis the isotopes of the constituent atoms.
  • Isotope Simulators for Windows MS/MS Software (freeware) program was created at Cornell University
  • Chempute demonstration download page, chemical engineering ...Prepare to fill out a registration form
  • MDL download ISIS draw and Chime for free.
  • Web based Calculators
  • RasMol is a free program which displays molecular structure
  • Chime is the web based brother of rasmol
  • Umetrics: Modde, Simca. Nice demo-versions! (experimental design and multivariate data analysis and modeling)
  • MultiSimplex: MultiSimplex: a Windows-based software for experimental design and optimization. Free demo!
  • Not straight chemistry but lot of useful scientific software. The software and tutorials require a username and password. The subscription cost is $24.00
  • Infometrix Pirouette a chemometrics modeling software for Windows $4000
  • ChemWindow and some free ware
  • ChemKey Organic Synthetic Method Computer Database $325
  • CompuChem ChemTools and evaluation and demo versions after registration. (No prices)
  • Acorn NMR Inc.: Nuts, post-processing of NMR data, shareware
  • ChemInnovation Chemistry 4-D Draw, free demo
  • SPOT Chemie,  Naturwissenschaftliche und technische Software zum Download (übersichtlich, supergut)
  • Software links (englisch and german via searchform
  • Software Reviews from the CTI Centre for Chemistry. No download!

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Started: June 1994 - Modified:
Copyright by Gottfried Kibelka - Contact:
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