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Links to useful sites for  the elucidation of mass spectra

 

http://www.hyphenms.demon.nl/index.html is  the internet site of Dr. W. Niessen. He is author and editor of a lot of books and special issues related to LC-MS. 

His company HYPHENMS provides expert consultancy and training at all levels in Analytical Mass Spectrometry in general and in particular in principles, instrumentation and applications of combined liquid chromatography - mass spectrometry (LC-MS)

 

http://chemdata.nist.gov  is the internet site of the National Institute of Standards.

For users of the NIST02 version: 

To get the most current version of the NIST MS Search Program, download NIST02_upg.zip from:

http://chemdata.nist.gov/mass-spc/ftp/mass-spc/v1_7/NIST02_upg.zip

Unzip the contents of this file to your NIST MS Search Program directory

(\NIST02\MSSearch by default).

 

http://www.riza.nl/gcms/ is the internet site of a very useful database developed in our lab.

The RIZA GCMS database is a tool for data exploration, retrospective searching and archiving, of previously acquired GCMS data files.The database and expert system was developed in the years 1995 -2002 as a tool to facilitate GCMS screening. The database was programmed in Microsoft access 2000. GCMS screening at RIZA is aimed at industrial contaminants, pesticides, PCBs, PAHs, pharmaceuticals: in fact at all contaminants that may be found in the environment, whether they are listed in monitoring programs or not. But the database can be used in many other instances where efficient data handling and interpretation of GCMS data is needed. The only limitation is that the compounds may be measured by GCMS. At RIZA the database is used in combination with six different GCMS systems located in different parts of the country using Agilent, Thermo and Varian  GCMS systems.

 

http://www.highchem.com/     HighChem, Ltd. is an international software company that focuses on the growing area of computer-aided chemistry. Mass Frontier™ is a new generation software for the management and interpretation of mass spectral data running under Windows NT 4.0 operating system (Windows 95, 98 version is available only for 60 days evaluation period). Its convenience is complemented by a full set of powerful tools and proven database architecture that streamlines processing, organizing and interpretation of mass spectra whether EI, CI, ESI or APCI techniques are applied.

 

http://users.chartertn.net/slittle/ is the internet site of Dr. James Little. He provides, among others, information about mass spectral libraries and the NIST library.

 

http://www.sisweb.com/cgi-bin/mass10.pl can be used to calculated isotope patterns

 

http://chemfinder.cambridgesoft.com/ is a chemical database.

 

http://www.chemistry.gatech.edu/stms/ is the sci.techniques.mass-spec home page. This page currently contains the sci.techniques.mass-spec archives and links to related documents and mass spectrometry sites. Sci.techniques.mass-spec is open to discussion for all areas of mass spectrometry. Topics may include, but are not limited to: Ionization, Mass analysis, Mechanisms, Hyphenated techniques, and Troubleshooting